Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_n-octanol.com Output=isavuconazole_2113413_B3LYP_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69368.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= 69370. 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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 36 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -1754.74801702 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95149 -24.70980 -24.70976 -19.19178 -14.42994 Alpha occ. eigenvalues -- -14.36847 -14.36485 -14.34849 -14.33266 -10.30105 Alpha occ. eigenvalues -- -10.28772 -10.27789 -10.27125 -10.26667 -10.26176 Alpha occ. eigenvalues -- -10.25887 -10.25317 -10.24988 -10.24694 -10.24425 Alpha occ. eigenvalues -- -10.23859 -10.23373 -10.22882 -10.22391 -10.22293 Alpha occ. eigenvalues -- -10.21958 -10.21459 -10.20577 -10.20066 -10.18010 Alpha occ. eigenvalues -- -8.01134 -5.97501 -5.97139 -5.96908 -1.22168 Alpha occ. eigenvalues -- -1.21613 -1.08407 -1.06807 -0.99608 -0.91960 Alpha occ. eigenvalues -- -0.91313 -0.88736 -0.87223 -0.85161 -0.83517 Alpha occ. eigenvalues -- -0.83239 -0.80741 -0.77527 -0.77401 -0.75091 Alpha occ. eigenvalues -- -0.74359 -0.72103 -0.67296 -0.66187 -0.63575 Alpha occ. eigenvalues -- -0.63415 -0.61943 -0.61251 -0.60386 -0.59540 Alpha occ. eigenvalues -- -0.57825 -0.56922 -0.55161 -0.54539 -0.53738 Alpha occ. eigenvalues -- -0.52772 -0.51723 -0.50536 -0.50004 -0.49325 Alpha occ. eigenvalues -- -0.47962 -0.47246 -0.46649 -0.46187 -0.45911 Alpha occ. eigenvalues -- -0.44970 -0.44690 -0.44491 -0.43713 -0.43510 Alpha occ. eigenvalues -- -0.43010 -0.42789 -0.41986 -0.41709 -0.41081 Alpha occ. eigenvalues -- -0.40952 -0.38979 -0.38797 -0.37764 -0.37496 Alpha occ. eigenvalues -- -0.37283 -0.36624 -0.36325 -0.35072 -0.34267 Alpha occ. eigenvalues -- -0.33654 -0.32382 -0.32030 -0.31435 -0.30665 Alpha occ. eigenvalues -- -0.29608 -0.28693 -0.27944 -0.27237 -0.26182 Alpha occ. eigenvalues -- -0.25715 -0.23832 -0.18825 Alpha virt. eigenvalues -- -0.15631 -0.07640 -0.02881 -0.02035 -0.00507 Alpha virt. eigenvalues -- -0.00052 0.00193 0.00749 0.02393 0.03148 Alpha virt. eigenvalues -- 0.04604 0.05680 0.07707 0.09448 0.09598 Alpha virt. eigenvalues -- 0.10054 0.11152 0.11937 0.12889 0.13148 Alpha virt. eigenvalues -- 0.14033 0.14444 0.14640 0.15475 0.16050 Alpha virt. eigenvalues -- 0.16644 0.16734 0.16810 0.17923 0.18055 Alpha virt. eigenvalues -- 0.19232 0.19672 0.19886 0.20877 0.21566 Alpha virt. eigenvalues -- 0.22632 0.23104 0.24125 0.24615 0.25574 Alpha virt. eigenvalues -- 0.26552 0.28008 0.28574 0.29219 0.29921 Alpha virt. eigenvalues -- 0.31381 0.31728 0.33198 0.33711 0.34506 Alpha virt. eigenvalues -- 0.35489 0.36371 0.37842 0.39060 0.39593 Alpha virt. eigenvalues -- 0.40331 0.41746 0.43362 0.44014 0.45872 Alpha virt. eigenvalues -- 0.46507 0.47293 0.48329 0.48435 0.48929 Alpha virt. eigenvalues -- 0.49373 0.50338 0.51109 0.52216 0.52539 Alpha virt. eigenvalues -- 0.53010 0.53091 0.53277 0.53841 0.54274 Alpha virt. eigenvalues -- 0.54694 0.55047 0.55870 0.56460 0.56662 Alpha virt. eigenvalues -- 0.57321 0.57541 0.58062 0.58544 0.58827 Alpha virt. eigenvalues -- 0.59162 0.59931 0.60379 0.61062 0.61138 Alpha virt. eigenvalues -- 0.62684 0.62926 0.63673 0.64095 0.64659 Alpha virt. eigenvalues -- 0.64880 0.65149 0.65258 0.65892 0.66588 Alpha virt. eigenvalues -- 0.68832 0.69074 0.69228 0.70242 0.70969 Alpha virt. eigenvalues -- 0.71070 0.71789 0.72662 0.73764 0.74774 Alpha virt. eigenvalues -- 0.74963 0.75858 0.76161 0.76500 0.77157 Alpha virt. eigenvalues -- 0.77755 0.77840 0.78447 0.78775 0.79240 Alpha virt. eigenvalues -- 0.80779 0.81030 0.81462 0.81825 0.82101 Alpha virt. eigenvalues -- 0.82604 0.83156 0.84419 0.84653 0.85224 Alpha virt. eigenvalues -- 0.85586 0.86335 0.86546 0.87384 0.87649 Alpha virt. eigenvalues -- 0.88454 0.88924 0.89385 0.90040 0.91169 Alpha virt. eigenvalues -- 0.91544 0.92757 0.93094 0.93799 0.94806 Alpha virt. eigenvalues -- 0.95706 0.96474 0.97596 0.98147 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-0.000074 -0.000000 0.004877 2 F 0.000000 -0.000000 -0.000000 -0.000877 -0.000131 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018721 4 O 0.000000 0.000000 0.004644 0.008836 -0.000000 0.002896 5 H 0.000000 0.000000 -0.000164 0.000787 -0.000000 -0.000032 6 N 0.000000 -0.042655 -0.032078 0.000005 0.000000 -0.000000 7 N 0.000000 -0.049044 0.003652 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005605 -0.042526 0.000129 -0.000000 0.000019 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000412 10 N 0.895834 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398444 0.005229 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005949 0.386266 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001590 -0.000652 0.000000 -0.001092 14 C 0.000000 0.000002 -0.000199 -0.010456 0.000011 -0.027026 15 C -0.000000 0.000003 0.000099 -0.045771 0.000510 -0.009241 16 C 0.000000 0.000004 0.000043 0.352656 0.005735 -0.000237 17 C 0.000000 0.000001 0.000000 -0.020486 -0.043013 0.000009 18 C -0.000000 0.000000 0.000000 0.006698 0.358990 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000044 -0.033799 0.000155 20 C 0.000000 -0.000000 -0.000004 0.004115 0.003064 0.000595 21 C -0.000000 -0.000000 0.000033 0.000566 0.000002 0.343168 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027934 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000036 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000446 25 C 0.001122 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005192 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041550 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218156 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041618 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004736 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.712575 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.550923 -0.000142 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000142 0.516224 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.583262 -0.000149 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000149 0.592918 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.520344 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000220 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006451 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006635 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000099 -0.000001 -0.000000 0.000678 43 H -0.000000 0.000006 0.001246 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027609 0.000011 -0.000000 -0.000000 0.000111 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013097 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002978 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000183 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004695 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028003 9 N 0.004384 -0.000007 0.000001 -0.000003 0.017585 0.000004 10 N 0.000000 -0.000001 0.000567 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000029 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004189 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364263 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027886 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006946 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000050 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000089 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001701 21 C -0.000087 0.000000 0.000000 -0.000000 -0.000045 -0.000650 22 C 0.002163 -0.000003 -0.000000 0.000000 -0.000337 0.000065 23 C 0.355126 0.004967 0.000006 0.000001 0.000581 0.000000 24 C -0.005895 -0.012203 -0.000179 -0.000176 -0.013014 -0.000000 25 C -0.006031 -0.035653 0.002953 0.003161 -0.040691 -0.000000 26 C 0.002625 0.366751 -0.029885 0.000563 0.005047 0.000000 27 C 0.000096 -0.033209 0.374030 0.004446 0.000482 -0.000000 28 C 0.000000 0.003622 -0.040770 -0.041769 0.003772 0.000000 29 C 0.000003 0.000554 0.004358 0.374789 -0.036300 0.000000 30 C -0.000224 0.005043 0.000624 -0.030188 0.371718 0.000000 31 C 0.000000 -0.000220 -0.006451 -0.006635 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000099 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000678 37 H 0.482790 0.002300 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002300 0.579363 -0.005027 0.000016 -0.000144 0.000000 39 H -0.000002 -0.005027 0.563142 -0.000146 0.000015 0.000000 40 H 0.000000 0.000016 -0.000146 0.564417 -0.004924 0.000000 41 H -0.000010 -0.000144 0.000015 -0.004924 0.562412 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529255 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020323 43 1 S 0.001111 2 F -0.000000 3 F 0.000127 4 O -0.001485 5 H -0.000279 6 N 0.000106 7 N 0.002639 8 N -0.035937 9 N -0.000029 10 N 0.000000 11 C -0.000223 12 C -0.000982 13 C 0.378172 14 C -0.038279 15 C 0.005601 16 C 0.000009 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000020 21 C -0.002469 22 C 0.001252 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 0.001246 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020323 43 H 0.546531 Mulliken charges: 1 1 S 0.357742 2 F -0.300652 3 F -0.309825 4 O -0.566599 5 H 0.341657 6 N -0.496177 7 N -0.292052 8 N -0.270531 9 N -0.494337 10 N -0.521425 11 C 0.212279 12 C 0.291976 13 C -0.026100 14 C 0.185531 15 C 0.021570 16 C -0.200126 17 C 0.343989 18 C -0.179702 19 C -0.175216 20 C 0.294012 21 C -0.069947 22 C 0.089922 23 C -0.307731 24 C 0.291200 25 C 0.095787 26 C -0.130113 27 C -0.090625 28 C 0.100505 29 C -0.085361 30 C -0.112862 31 C 0.259055 32 H 0.131070 33 H 0.156081 34 H 0.120849 35 H 0.115872 36 H 0.173110 37 H 0.190372 38 H 0.123839 39 H 0.136767 40 H 0.135909 41 H 0.133844 42 H 0.163316 43 H 0.163129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.357742 2 F -0.300652 3 F -0.309825 4 O -0.224941 6 N -0.496177 7 N -0.292052 8 N -0.270531 9 N -0.494337 10 N -0.521425 11 C 0.343349 12 C 0.448057 13 C 0.300344 14 C 0.185531 15 C 0.021570 16 C -0.079276 17 C 0.343989 18 C -0.063830 19 C -0.175216 20 C 0.294012 21 C 0.103164 22 C 0.089922 23 C -0.117359 24 C 0.291200 25 C 0.095787 26 C -0.006275 27 C 0.046141 28 C 0.100505 29 C 0.050548 30 C 0.020983 31 C 0.259055 Electronic spatial extent (au): = 102097.7062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0823 Y= -8.6831 Z= 5.5479 Tot= 10.3045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.0912 YY= -306.2134 ZZ= -191.4844 XY= -9.2653 XZ= 35.7289 YZ= -39.4581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.1718 YY= -78.9504 ZZ= 35.7786 XY= -9.2653 XZ= 35.7289 YZ= -39.4581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.9994 YYY= -5543.3665 ZZZ= -5272.1017 XYY= -531.0242 XXY= -1402.0425 XXZ= -1159.5996 XZZ= 42.8136 YZZ= -2366.6772 YYZ= -2049.4188 XYZ= 184.1614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7898.3111 YYYY= -79818.2472 ZZZZ= -112099.2395 XXXY= -8377.6495 XXXZ= -5469.9999 YYYX= -10201.0101 YYYZ= -37965.5683 ZZZX= -1160.2762 ZZZY= -52530.5502 XXYY= -12413.3142 XXZZ= -12509.3990 YYZZ= -36160.8976 XXYZ= -9047.4680 YYXZ= -998.7722 ZZXY= -99.0902 N-N= 2.786758113427D+03 E-N=-9.679410049655D+03 KE= 1.741324811634D+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 -0.001317791 0.001659493 0.004286830 2 9 -0.001758128 -0.002616713 -0.002796976 3 9 0.002837721 0.002531345 0.002595007 4 8 -0.002565482 0.001811933 -0.000106110 5 1 0.002727531 -0.000701273 -0.000145358 6 7 0.000392041 0.001359762 -0.002222324 7 7 -0.000027377 -0.001810401 -0.000174020 8 7 -0.000257069 -0.002059362 -0.001761575 9 7 -0.000467325 0.000192063 0.002124984 10 7 -0.000255514 0.000397327 0.000933968 11 6 0.000883899 0.001387862 -0.003109289 12 6 -0.001430052 0.000587377 0.005286124 13 6 0.000703760 0.000602972 0.003840317 14 6 -0.001704113 -0.004227294 -0.001385427 15 6 0.002292802 0.000645455 0.002333508 16 6 0.000488303 -0.001292518 -0.001465232 17 6 0.001078901 0.003274377 0.003108810 18 6 -0.000843599 -0.005700477 0.000165397 19 6 0.002695021 0.012296347 0.002170096 20 6 -0.006225106 -0.008042437 -0.006282415 21 6 0.000154891 0.000104612 0.001759658 22 6 0.000453366 -0.002867390 -0.001842416 23 6 0.001724544 -0.003251209 -0.005255916 24 6 -0.000017202 0.004979144 -0.000686108 25 6 -0.000283030 0.000295059 0.000692740 26 6 0.000288589 -0.001862779 -0.000359136 27 6 -0.000267192 -0.000776774 0.001427732 28 6 0.000327204 -0.000669087 -0.001106953 29 6 -0.000188448 0.002130011 0.000050068 30 6 0.000015157 0.000382979 -0.000144975 31 6 0.000408021 -0.000528650 -0.001548644 32 1 0.000033951 0.000029251 0.000028267 33 1 0.000113881 0.000637745 0.000211058 34 1 -0.000340265 0.000300410 0.000850778 35 1 0.000178104 -0.000010495 -0.000431258 36 1 0.000294404 0.000029830 -0.000034404 37 1 0.000234218 0.000040329 -0.000439374 38 1 -0.000233554 0.000776678 0.000426407 39 1 0.000185713 -0.000055970 -0.000769319 40 1 0.000165679 -0.000406088 -0.000497495 41 1 -0.000249010 0.000211199 0.000797965 42 1 0.000075379 -0.000577906 0.000303472 43 1 -0.000322823 0.000793262 -0.000828464 ------------------------------------------------------------------- Cartesian Forces: Max 0.012296347 RMS 0.002269569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007499956 RMS 0.001197391 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-1.22240284D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03463962 RMS(Int)= 0.00055241 Iteration 2 RMS(Cart)= 0.00086365 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00170 0.00000 -0.00644 -0.00644 3.38822 R2 3.23247 -0.00488 0.00000 -0.01417 -0.01417 3.21830 R3 2.54876 0.00414 0.00000 0.00747 0.00747 2.55623 R4 2.58643 0.00460 0.00000 0.00895 0.00895 2.59538 R5 1.83702 -0.00256 0.00000 -0.00482 -0.00482 1.83220 R6 2.69158 -0.00110 0.00000 -0.00262 -0.00262 2.68896 R7 2.57972 0.00006 0.00000 0.00049 0.00049 2.58021 R8 2.49462 0.00403 0.00000 0.00663 0.00663 2.50125 R9 2.57790 0.00102 0.00000 0.00162 0.00162 2.57952 R10 2.50041 0.00041 0.00000 0.00075 0.00075 2.50116 R11 2.56245 -0.00292 0.00000 -0.00567 -0.00568 2.55677 R12 2.73351 0.00152 0.00000 0.00393 0.00393 2.73743 R13 2.53464 0.00112 0.00000 0.00203 0.00204 2.53667 R14 2.55185 -0.00247 0.00000 -0.00442 -0.00442 2.54744 R15 2.19851 0.00105 0.00000 0.00083 0.00083 2.19934 R16 2.04391 -0.00001 0.00000 -0.00002 -0.00002 2.04389 R17 2.04180 -0.00045 0.00000 -0.00123 -0.00123 2.04057 R18 2.94313 -0.00003 0.00000 -0.00009 -0.00009 2.94303 R19 2.05653 -0.00050 0.00000 -0.00142 -0.00142 2.05511 R20 2.06773 -0.00115 0.00000 -0.00333 -0.00333 2.06440 R21 2.98072 0.00030 0.00000 0.00117 0.00117 2.98188 R22 2.80193 -0.00013 0.00000 -0.00038 -0.00038 2.80155 R23 2.64879 -0.00072 0.00000 -0.00182 -0.00184 2.64694 R24 2.64386 0.00071 0.00000 0.00165 0.00164 2.64550 R25 2.62879 -0.00043 0.00000 -0.00122 -0.00124 2.62755 R26 2.04673 -0.00034 0.00000 -0.00095 -0.00095 2.04578 R27 2.64931 0.00042 0.00000 0.00084 0.00084 2.65016 R28 2.59689 0.00465 0.00000 0.00946 0.00949 2.60638 R29 2.05678 0.00013 0.00000 0.00038 0.00038 2.05717 R30 2.57961 0.00170 0.00000 0.00355 0.00357 2.58318 R31 2.62325 -0.00203 0.00000 -0.00425 -0.00425 2.61900 R32 2.04842 0.00002 0.00000 0.00007 0.00007 2.04849 R33 2.64031 0.00341 0.00000 0.00736 0.00736 2.64767 R34 2.04286 -0.00031 0.00000 -0.00087 -0.00087 2.04199 R35 2.78982 -0.00010 0.00000 -0.00029 -0.00029 2.78954 R36 2.65508 0.00042 0.00000 0.00093 0.00093 2.65601 R37 2.65602 0.00075 0.00000 0.00166 0.00165 2.65768 R38 2.62435 -0.00052 0.00000 -0.00107 -0.00107 2.62328 R39 2.05121 -0.00085 0.00000 -0.00238 -0.00238 2.04882 R40 2.65513 0.00049 0.00000 0.00112 0.00112 2.65626 R41 2.05031 -0.00058 0.00000 -0.00162 -0.00162 2.04869 R42 2.65548 0.00047 0.00000 0.00104 0.00104 2.65652 R43 2.70837 -0.00064 0.00000 -0.00157 -0.00157 2.70680 R44 2.62409 -0.00091 0.00000 -0.00192 -0.00192 2.62217 R45 2.05053 -0.00049 0.00000 -0.00138 -0.00138 2.04915 R46 2.04827 -0.00051 0.00000 -0.00144 -0.00144 2.04683 A1 1.54789 -0.00008 0.00000 -0.00078 -0.00080 1.54709 A2 1.89215 0.00216 0.00000 0.01342 0.01342 1.90557 A3 1.78737 0.00093 0.00000 0.00552 0.00552 1.79289 A4 1.78223 0.00198 0.00000 0.00735 0.00735 1.78959 A5 1.90994 -0.00015 0.00000 -0.00149 -0.00149 1.90845 A6 2.10594 0.00136 0.00000 0.00589 0.00590 2.11184 A7 2.26689 -0.00122 0.00000 -0.00437 -0.00437 2.26252 A8 1.96773 -0.00136 0.00000 -0.00509 -0.00509 1.96264 A9 2.01585 -0.00228 0.00000 -0.00926 -0.00925 2.00659 A10 2.14728 0.00118 0.00000 0.00484 0.00484 2.15212 A11 2.12003 0.00111 0.00000 0.00442 0.00442 2.12445 A12 1.92937 -0.00048 0.00000 -0.00212 -0.00213 1.92724 A13 2.21163 0.00074 0.00000 0.00415 0.00415 2.21578 A14 2.14218 -0.00026 0.00000 -0.00201 -0.00201 2.14017 A15 1.97658 -0.00158 0.00000 -0.00711 -0.00710 1.96948 A16 1.87219 0.00066 0.00000 0.00395 0.00396 1.87615 A17 1.90807 0.00025 0.00000 -0.00058 -0.00057 1.90749 A18 1.91521 0.00040 0.00000 0.00239 0.00239 1.91760 A19 1.87827 0.00067 0.00000 0.00316 0.00316 1.88142 A20 1.91326 -0.00040 0.00000 -0.00185 -0.00186 1.91140 A21 1.82967 -0.00003 0.00000 0.00041 0.00044 1.83011 A22 1.94179 0.00020 0.00000 0.00680 0.00679 1.94858 A23 1.94953 0.00078 0.00000 0.00831 0.00830 1.95782 A24 1.93193 0.00017 0.00000 -0.00247 -0.00251 1.92942 A25 1.94615 -0.00116 0.00000 -0.01178 -0.01179 1.93436 A26 1.86633 0.00005 0.00000 -0.00128 -0.00136 1.86497 A27 2.09704 -0.00055 0.00000 -0.00189 -0.00189 2.09516 A28 2.11632 0.00125 0.00000 0.00528 0.00528 2.12160 A29 2.06837 -0.00070 0.00000 -0.00341 -0.00342 2.06495 A30 2.08668 -0.00089 0.00000 -0.00532 -0.00538 2.08130 A31 2.12902 0.00002 0.00000 0.00047 0.00044 2.12946 A32 2.06507 0.00089 0.00000 0.00593 0.00590 2.07097 A33 2.06948 -0.00122 0.00000 -0.00401 -0.00405 2.06543 A34 2.08912 0.00020 0.00000 0.00162 0.00157 2.09069 A35 2.12267 0.00105 0.00000 0.00342 0.00337 2.12604 A36 2.03949 0.00286 0.00000 0.01315 0.01314 2.05263 A37 2.08319 -0.00152 0.00000 -0.00663 -0.00670 2.07649 A38 2.15802 -0.00130 0.00000 -0.00530 -0.00537 2.15265 A39 2.14886 -0.00750 0.00000 -0.02885 -0.02877 2.12009 A40 2.07200 -0.00223 0.00000 -0.00906 -0.00907 2.06293 A41 2.11403 -0.00296 0.00000 -0.01199 -0.01200 2.10202 A42 2.09611 0.00520 0.00000 0.02116 0.02119 2.11730 A43 2.23966 0.00024 0.00000 0.00112 0.00110 2.24076 A44 2.03987 -0.00024 0.00000 -0.00126 -0.00127 2.03859 A45 2.00363 -0.00000 0.00000 0.00022 0.00021 2.00383 A46 1.95904 0.00115 0.00000 0.00455 0.00454 1.96358 A47 2.19114 0.00016 0.00000 0.00052 0.00051 2.19164 A48 2.13221 -0.00131 0.00000 -0.00537 -0.00538 2.12683 A49 1.94897 0.00069 0.00000 0.00286 0.00284 1.95181 A50 2.10114 -0.00072 0.00000 -0.00380 -0.00380 2.09734 A51 2.23305 0.00003 0.00000 0.00090 0.00090 2.23395 A52 2.00107 -0.00040 0.00000 -0.00150 -0.00151 1.99956 A53 2.08952 0.00108 0.00000 0.00427 0.00428 2.09380 A54 2.19255 -0.00068 0.00000 -0.00273 -0.00273 2.18981 A55 2.12657 -0.00122 0.00000 -0.00492 -0.00492 2.12165 A56 2.08385 0.00037 0.00000 0.00138 0.00138 2.08524 A57 2.07276 0.00085 0.00000 0.00354 0.00354 2.07630 A58 2.10976 -0.00056 0.00000 -0.00228 -0.00228 2.10748 A59 2.10300 0.00064 0.00000 0.00337 0.00337 2.10637 A60 2.07041 -0.00008 0.00000 -0.00109 -0.00108 2.06932 A61 2.09361 -0.00061 0.00000 -0.00246 -0.00246 2.09115 A62 2.10078 -0.00025 0.00000 -0.00223 -0.00223 2.09855 A63 2.08880 0.00086 0.00000 0.00469 0.00469 2.09349 A64 2.08706 0.00137 0.00000 0.00569 0.00569 2.09275 A65 2.09619 -0.00051 0.00000 -0.00213 -0.00213 2.09406 A66 2.09993 -0.00086 0.00000 -0.00355 -0.00355 2.09637 A67 2.09535 -0.00096 0.00000 -0.00417 -0.00417 2.09118 A68 2.08790 0.00094 0.00000 0.00493 0.00493 2.09282 A69 2.09994 0.00002 0.00000 -0.00076 -0.00076 2.09918 A70 2.10783 -0.00010 0.00000 -0.00032 -0.00032 2.10751 A71 2.07426 0.00076 0.00000 0.00456 0.00456 2.07881 A72 2.10110 -0.00066 0.00000 -0.00423 -0.00423 2.09686 A73 3.14000 0.00009 0.00000 0.00486 0.00486 3.14486 A74 3.14136 0.00001 0.00000 0.00036 0.00036 3.14172 D1 -0.00398 -0.00011 0.00000 -0.00872 -0.00873 -0.01270 D2 3.09522 -0.00029 0.00000 -0.01683 -0.01687 3.07835 D3 -0.00325 0.00016 0.00000 0.01081 0.01079 0.00754 D4 3.13117 0.00008 0.00000 0.00473 0.00473 3.13590 D5 -2.92712 -0.00037 0.00000 0.00005 0.00005 -2.92707 D6 -0.83825 -0.00009 0.00000 0.00092 0.00090 -0.83734 D7 1.24596 0.00062 0.00000 0.00947 0.00949 1.25545 D8 0.00315 -0.00008 0.00000 -0.00275 -0.00274 0.00041 D9 3.13732 -0.00004 0.00000 -0.00152 -0.00151 3.13581 D10 -0.00523 0.00004 0.00000 0.00156 0.00156 -0.00366 D11 3.13253 0.00013 0.00000 0.00512 0.00513 3.13766 D12 -0.00348 -0.00005 0.00000 -0.00151 -0.00152 -0.00499 D13 -3.11721 -0.00004 0.00000 -0.00271 -0.00272 -3.11993 D14 0.00019 0.00007 0.00000 0.00267 0.00267 0.00285 D15 -3.13411 0.00004 0.00000 0.00146 0.00146 -3.13265 D16 0.00579 -0.00001 0.00000 -0.00009 -0.00009 0.00570 D17 -3.13214 -0.00010 0.00000 -0.00350 -0.00349 -3.13563 D18 3.11616 0.00004 0.00000 0.00148 0.00147 3.11762 D19 -0.02178 -0.00005 0.00000 -0.00193 -0.00193 -0.02371 D20 1.79749 -0.00002 0.00000 -0.00071 -0.00071 1.79678 D21 -0.31827 0.00001 0.00000 -0.00200 -0.00200 -0.32027 D22 -2.39162 -0.00003 0.00000 -0.00173 -0.00173 -2.39335 D23 -1.30986 -0.00005 0.00000 -0.00229 -0.00229 -1.31216 D24 2.85756 -0.00002 0.00000 -0.00358 -0.00358 2.85398 D25 0.78421 -0.00005 0.00000 -0.00331 -0.00331 0.78090 D26 0.01041 0.00004 0.00000 0.00411 0.00408 0.01449 D27 -3.09044 0.00017 0.00000 0.01175 0.01173 -3.07871 D28 -0.01327 0.00010 0.00000 0.00444 0.00443 -0.00885 D29 3.13833 0.00005 0.00000 0.00049 0.00047 3.13880 D30 1.12870 -0.00009 0.00000 0.00022 0.00022 1.12891 D31 -0.96676 -0.00039 0.00000 -0.00682 -0.00681 -0.97357 D32 -3.04216 0.00020 0.00000 0.00406 0.00405 -3.03810 D33 -3.06315 -0.00001 0.00000 0.00224 0.00223 -3.06091 D34 1.12458 -0.00031 0.00000 -0.00480 -0.00479 1.11979 D35 -0.95081 0.00027 0.00000 0.00608 0.00607 -0.94474 D36 -0.98230 0.00013 0.00000 0.00322 0.00322 -0.97908 D37 -3.07776 -0.00017 0.00000 -0.00382 -0.00381 -3.08156 D38 1.13003 0.00041 0.00000 0.00706 0.00705 1.13709 D39 -0.06061 0.00051 0.00000 0.06321 0.06321 0.00260 D40 3.13974 0.00053 0.00000 0.06385 0.06384 -3.07961 D41 1.96639 0.00070 0.00000 0.06635 0.06635 2.03275 D42 -1.11644 0.00071 0.00000 0.06698 0.06698 -1.04946 D43 -2.19372 -0.00059 0.00000 0.04970 0.04970 -2.14403 D44 1.00663 -0.00058 0.00000 0.05033 0.05033 1.05695 D45 0.13199 -0.00023 0.00000 0.00328 0.00326 0.13526 D46 -2.99970 -0.00041 0.00000 -0.00779 -0.00781 -3.00751 D47 -1.90886 0.00006 0.00000 0.00503 0.00506 -1.90380 D48 1.24264 -0.00012 0.00000 -0.00604 -0.00601 1.23662 D49 2.26025 0.00052 0.00000 0.01588 0.01587 2.27612 D50 -0.87144 0.00034 0.00000 0.00481 0.00480 -0.86664 D51 -3.10567 -0.00010 0.00000 -0.00516 -0.00517 -3.11084 D52 -0.04007 0.00030 0.00000 0.01195 0.01194 -0.02813 D53 -0.02124 -0.00004 0.00000 -0.00549 -0.00549 -0.02673 D54 3.04436 0.00035 0.00000 0.01162 0.01162 3.05598 D55 0.05996 -0.00001 0.00000 -0.00150 -0.00151 0.05845 D56 -3.13017 0.00007 0.00000 0.00083 0.00081 -3.12936 D57 -3.02382 -0.00000 0.00000 -0.00091 -0.00093 -3.02475 D58 0.06924 0.00008 0.00000 0.00141 0.00139 0.07062 D59 -3.13339 -0.00025 0.00000 -0.01138 -0.01132 3.13847 D60 -0.05839 0.00021 0.00000 0.00662 0.00663 -0.05176 D61 0.08142 -0.00060 0.00000 -0.02765 -0.02764 0.05378 D62 -3.12677 -0.00014 0.00000 -0.00966 -0.00968 -3.13645 D63 -3.12137 0.00044 0.00000 0.01654 0.01658 -3.10478 D64 0.09330 -0.00003 0.00000 -0.00112 -0.00110 0.09220 D65 0.08756 0.00002 0.00000 -0.00144 -0.00142 0.08614 D66 -2.98096 -0.00044 0.00000 -0.01910 -0.01910 -3.00006 D67 -0.03866 -0.00009 0.00000 -0.00333 -0.00332 -0.04198 D68 3.02642 0.00039 0.00000 0.01515 0.01518 3.04160 D69 3.05255 0.00019 0.00000 0.00594 0.00591 3.05846 D70 -0.03932 0.00008 0.00000 0.00345 0.00344 -0.03588 D71 0.06472 0.00006 0.00000 0.00205 0.00204 0.06676 D72 -3.12323 -0.00008 0.00000 -0.00657 -0.00657 -3.12980 D73 -3.08660 0.00023 0.00000 0.01293 0.01292 -3.07368 D74 0.00863 0.00009 0.00000 0.00430 0.00431 0.01294 D75 0.01005 -0.00017 0.00000 -0.01120 -0.01120 -0.00115 D76 3.14095 -0.00011 0.00000 -0.00693 -0.00694 3.13400 D77 -3.12370 -0.00008 0.00000 -0.00453 -0.00452 -3.12822 D78 0.00719 -0.00002 0.00000 -0.00026 -0.00026 0.00693 D79 -3.07853 0.00000 0.00000 0.00022 0.00022 -3.07832 D80 0.06261 0.00001 0.00000 0.00035 0.00035 0.06296 D81 0.07425 -0.00005 0.00000 -0.00422 -0.00422 0.07004 D82 -3.06779 -0.00005 0.00000 -0.00409 -0.00409 -3.07188 D83 -3.13895 -0.00001 0.00000 -0.00041 -0.00041 -3.13936 D84 0.00897 -0.00003 0.00000 -0.00143 -0.00143 0.00754 D85 0.00309 -0.00001 0.00000 -0.00054 -0.00054 0.00255 D86 -3.13218 -0.00003 0.00000 -0.00155 -0.00155 -3.13373 D87 3.13910 0.00001 0.00000 0.00068 0.00068 3.13979 D88 -0.00195 0.00002 0.00000 0.00084 0.00084 -0.00110 D89 -0.00292 0.00002 0.00000 0.00080 0.00080 -0.00212 D90 3.13921 0.00002 0.00000 0.00096 0.00096 3.14018 D91 -0.00106 -0.00000 0.00000 -0.00004 -0.00004 -0.00110 D92 -3.14047 -0.00001 0.00000 -0.00031 -0.00031 -3.14078 D93 3.13431 0.00002 0.00000 0.00097 0.00097 3.13528 D94 -0.00509 0.00002 0.00000 0.00070 0.00070 -0.00440 D95 -0.00117 0.00001 0.00000 0.00037 0.00037 -0.00080 D96 3.14158 -0.00000 0.00000 -0.00010 -0.00010 3.14149 D97 3.13826 0.00001 0.00000 0.00063 0.00063 3.13889 D98 -0.00218 0.00000 0.00000 0.00017 0.00017 -0.00201 D99 0.00133 -0.00000 0.00000 -0.00011 -0.00011 0.00122 D100 -3.14080 -0.00001 0.00000 -0.00024 -0.00024 -3.14104 D101 -3.14143 0.00001 0.00000 0.00036 0.00036 -3.14107 D102 -0.00037 0.00000 0.00000 0.00022 0.00022 -0.00015 D103 0.00074 -0.00001 0.00000 -0.00049 -0.00049 0.00025 D104 -3.14140 -0.00001 0.00000 -0.00065 -0.00065 3.14114 D105 -3.14031 -0.00001 0.00000 -0.00035 -0.00035 -3.14066 D106 0.00073 -0.00001 0.00000 -0.00051 -0.00051 0.00022 Item Value Threshold Converged? Maximum Force 0.007500 0.000002 NO RMS Force 0.001197 0.000001 NO Maximum Displacement 0.181330 0.000006 NO RMS Displacement 0.034865 0.000004 NO Predicted change in Energy=-6.295460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178915 5.318467 7.734234 2 9 0 -0.393186 7.448239 1.417037 3 9 0 2.997765 10.170420 4.728094 4 8 0 2.673887 5.916329 5.008860 5 1 0 1.723370 5.726993 4.982157 6 7 0 5.239707 6.075725 1.646040 7 7 0 4.969638 8.143826 2.535886 8 7 0 4.757412 7.183509 3.482479 9 7 0 1.847332 7.707704 8.754377 10 7 0 -0.065031 9.170738 15.990040 11 6 0 5.256016 7.428265 1.459894 12 6 0 4.920370 5.961329 2.925443 13 6 0 4.383085 7.539706 4.835773 14 6 0 2.867704 7.321520 5.121200 15 6 0 1.987952 8.115552 4.079347 16 6 0 1.148666 7.422501 3.197730 17 6 0 0.408547 8.136314 2.261771 18 6 0 0.431214 9.537732 2.214382 19 6 0 1.297586 10.192072 3.064987 20 6 0 2.072353 9.507791 3.959454 21 6 0 2.505861 7.830561 6.465747 22 6 0 2.167788 7.106211 7.597909 23 6 0 1.764033 5.481718 9.377892 24 6 0 1.627039 6.825614 9.749673 25 6 0 1.266033 7.309085 11.096883 26 6 0 1.102535 6.424331 12.176654 27 6 0 0.760232 6.897178 13.436134 28 6 0 0.575376 8.275814 13.638590 29 6 0 0.738635 9.169813 12.566071 30 6 0 1.080400 8.686618 11.311029 31 6 0 0.222010 8.767594 14.936662 32 1 0 5.489313 7.894612 0.512311 33 1 0 4.796901 5.045692 3.484356 34 1 0 1.097035 6.341225 3.185198 35 1 0 -0.263903 10.054376 1.554870 36 1 0 2.501671 8.906692 6.596160 37 1 0 1.626986 4.604032 9.993134 38 1 0 1.245963 5.357803 12.044683 39 1 0 0.636966 6.207368 14.263347 40 1 0 0.596548 10.233413 12.722298 41 1 0 1.207112 9.370672 10.480849 42 1 0 4.639645 8.586475 4.981179 43 1 0 4.947522 6.924373 5.540180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.145532 0.000000 3 F 5.766181 5.465521 0.000000 4 O 2.833744 4.965368 4.275630 0.000000 5 H 2.819280 4.489163 4.629544 0.969559 0.000000 6 N 6.856237 5.802217 5.593915 4.232894 4.859621 7 N 6.541683 5.522278 3.577869 4.043244 4.729016 8 N 5.310786 5.555609 3.683687 2.876918 3.684547 9 N 2.618987 7.676184 4.857923 4.233334 4.262420 10 N 9.382623 14.678117 11.713731 11.776212 11.671814 11 C 7.299804 5.649400 4.827033 4.642036 5.270698 12 C 5.572550 5.720146 4.966126 3.064202 3.808647 13 C 4.265366 5.874427 2.975124 2.363614 3.222025 14 C 3.363718 4.936628 2.878833 1.422936 1.967575 15 C 4.606339 3.633596 2.379722 2.484167 2.567155 16 C 5.105707 2.355598 3.648594 2.806250 2.527689 17 C 6.404867 1.352701 4.113926 4.196021 3.864465 18 C 7.164177 2.383563 3.647771 5.094433 4.883849 19 C 6.806661 3.619816 2.378446 4.894366 4.877885 20 C 5.640103 4.096891 1.373417 3.789682 3.932193 21 C 2.833120 5.834391 2.955731 2.411439 2.690414 22 C 1.792969 6.699161 4.279495 2.893982 2.990302 23 C 1.703052 8.479152 6.717636 4.483878 4.402760 24 C 2.576442 8.596615 6.187315 4.939433 4.893409 25 C 4.012894 9.822006 7.193580 6.402019 6.332617 26 C 4.702832 10.911230 8.550212 7.355576 7.254826 27 C 6.084131 12.086884 9.568209 8.697304 8.588754 28 C 6.795488 12.287773 9.426263 9.189296 9.096604 29 C 6.344598 11.337804 8.218197 8.452326 8.386803 30 C 5.034345 10.079490 7.015196 7.066190 7.016224 31 C 8.221978 13.597773 10.671812 10.616151 10.516249 32 H 8.351732 5.968381 5.399995 5.662082 6.233813 33 H 4.998972 6.081368 5.571948 2.754870 3.486283 34 H 4.786463 2.563715 4.544892 2.448008 1.999660 35 H 8.159702 2.612979 4.552065 6.138736 5.867009 36 H 3.778193 6.109877 2.309283 3.389904 3.649828 37 H 2.432626 9.258513 7.783595 5.259384 5.136168 38 H 4.410433 10.954616 8.930989 7.200954 7.088264 39 H 6.767353 12.947149 10.592460 9.480469 9.356897 40 H 7.179231 11.685277 8.347281 9.080181 9.027033 41 H 4.990858 9.402627 6.077846 6.635253 6.616534 42 H 4.930962 6.271210 2.295365 3.315818 4.084275 43 H 3.880463 6.767415 3.872707 2.543201 3.484288 6 7 8 9 10 6 N 0.000000 7 N 2.267555 0.000000 8 N 2.198250 1.365023 0.000000 9 N 8.043631 6.971989 6.044522 0.000000 10 N 15.603515 14.401969 13.551535 7.625774 0.000000 11 C 1.365387 1.323555 2.097466 8.056468 15.571605 12 C 1.323607 2.217539 1.352985 6.816880 14.347063 13 C 3.612677 2.449181 1.448586 4.670516 12.118732 14 C 4.388067 3.431933 2.505084 3.793451 11.408428 15 C 4.544863 3.357607 2.982426 4.694893 12.132303 16 C 4.578008 3.944385 3.627843 5.607655 12.968137 17 C 5.288219 4.569327 4.616340 6.663913 13.775329 18 C 5.952320 4.758533 5.085905 6.937285 13.789478 19 C 5.873503 4.237833 4.603927 6.232452 13.036750 20 C 5.211822 3.504455 3.583201 5.126620 12.223625 21 C 5.812309 4.648886 3.793158 2.384655 9.955788 22 C 6.776675 5.878018 4.863012 1.342350 8.926120 23 C 8.497922 8.010978 6.827320 2.313163 7.789406 24 C 8.904075 8.059118 7.014630 1.348045 6.877855 25 C 10.326165 9.365050 8.377627 2.446250 5.401895 26 C 11.319521 10.528797 9.461668 3.730114 4.842300 27 C 12.639098 11.751113 10.730083 4.874176 3.517466 28 C 13.054410 11.941399 11.037624 5.078992 2.596214 29 C 12.209836 10.934288 10.129542 4.230365 3.517022 30 C 10.841060 9.613736 8.778721 2.843049 4.841439 31 C 14.459047 13.293167 12.420849 6.479636 1.163840 32 H 2.157776 2.104049 3.140580 9.012802 16.493614 33 H 2.153241 3.244668 2.138182 6.599953 14.037326 34 H 4.427328 4.320653 3.767782 5.783249 13.165125 35 H 6.791737 5.657079 6.096815 7.861112 14.463557 36 H 6.325733 4.812344 4.213399 2.554140 9.741800 37 H 9.213664 8.905842 7.670847 3.349007 7.725322 38 H 11.162311 10.585127 9.432647 4.087762 5.641189 39 H 13.431269 12.651295 11.582661 5.836502 3.500832 40 H 12.709397 11.280660 10.582483 4.867039 3.499300 41 H 10.255357 8.876046 8.146502 2.481139 5.657695 42 H 4.217474 2.506849 2.056279 4.775591 11.986257 43 H 3.996236 3.242428 2.082649 4.533855 11.805567 11 12 13 14 15 11 C 0.000000 12 C 2.100570 0.000000 13 C 3.488694 2.535609 0.000000 14 C 4.372709 3.299228 1.557386 0.000000 15 C 4.244306 3.817230 2.576905 1.577945 0.000000 16 C 4.459869 4.053999 3.627449 2.581671 1.400702 17 C 4.964100 5.052481 4.772670 3.858456 2.408014 18 C 5.319569 5.783493 5.145978 4.392912 2.814982 19 C 5.087644 5.571644 4.437458 3.864370 2.411942 20 C 4.550597 4.664522 3.159236 2.600388 1.399938 21 C 5.725710 4.675215 2.503074 1.482518 2.458527 22 C 6.878670 5.542508 3.567191 2.582698 3.664886 23 C 8.870043 7.199068 5.632547 4.766800 5.921301 24 C 9.069349 7.626475 5.679095 4.817461 5.826388 25 C 10.430998 9.052240 6.997906 6.186622 7.100519 26 C 11.537254 10.018739 8.117549 7.328042 8.319290 27 C 12.803299 11.342715 9.354364 8.588343 9.515314 28 C 13.074684 11.790137 9.619256 8.871943 9.664378 29 C 12.115564 10.987401 8.700389 7.960856 8.642728 30 C 10.773303 9.617204 7.358809 6.585736 7.310745 31 C 14.448470 13.199207 10.993189 10.268111 11.019301 32 H 1.081582 3.143960 4.476832 5.333210 5.003208 33 H 3.160045 1.079823 2.866649 3.403006 4.203361 34 H 4.632003 3.850933 3.867672 2.800778 2.177492 35 H 6.113508 6.745976 6.219516 5.476694 3.899086 36 H 6.012769 5.291449 2.916733 2.195964 2.687779 37 H 9.693417 7.914599 6.543136 5.714880 6.887231 38 H 11.506742 9.850180 8.159082 7.377049 8.461815 39 H 13.665820 12.122547 10.231700 9.476095 10.448933 40 H 12.506848 11.529289 9.153753 8.450678 9.006772 41 H 10.076914 9.082734 6.730982 5.973477 6.569952 42 H 3.757766 3.346080 1.087516 2.181626 2.840166 43 H 4.122840 2.786582 1.092435 2.158451 3.508846 16 17 18 19 20 16 C 0.000000 17 C 1.390441 0.000000 18 C 2.440474 1.402402 0.000000 19 C 2.776746 2.379430 1.379236 0.000000 20 C 2.404548 2.744326 2.395728 1.366958 0.000000 21 C 3.562081 4.708038 5.029185 4.312984 3.046725 22 C 4.527717 5.712303 6.157138 5.552222 4.360625 23 C 6.506897 7.715141 8.339276 7.890359 6.757499 24 C 6.596443 7.698788 8.097295 7.491769 6.396797 25 C 7.900839 8.915088 9.195793 8.533695 7.511814 26 C 9.034354 10.085505 10.459006 9.861865 8.830099 27 C 10.259228 11.248357 11.532932 10.895218 9.916876 28 C 10.491347 11.378898 11.494597 10.770084 9.871393 29 C 9.538713 10.361259 10.362787 9.572253 8.715899 30 C 8.211471 9.090835 9.159412 8.385151 7.463508 31 C 11.852024 12.691972 12.747285 12.005109 11.156646 32 H 5.125971 5.378960 5.584018 5.418953 5.114758 33 H 4.363598 5.504934 6.391438 6.237491 5.249686 34 H 1.082581 2.132857 3.406385 3.857939 3.402625 35 H 3.408974 2.151943 1.088606 2.176617 3.396891 36 H 3.947501 4.874585 4.887227 3.946036 2.738221 37 H 7.372250 8.586943 9.288716 8.906958 7.787843 38 H 9.085209 10.204252 10.713097 10.198420 9.125583 39 H 11.143889 12.157748 12.502449 11.904518 10.914364 40 H 9.946027 10.670323 10.532218 9.682810 8.915827 41 H 7.539403 8.349526 8.304481 7.461762 6.579972 42 H 4.089310 5.049754 5.125519 4.173618 2.912685 43 H 4.490714 5.728792 6.187699 5.488759 4.176044 21 22 23 24 25 21 C 0.000000 22 C 1.385917 0.000000 23 C 3.814178 2.443426 0.000000 24 C 3.544914 2.236343 1.401087 0.000000 25 C 4.822502 3.618997 2.557773 1.476159 0.000000 26 C 6.046591 4.750224 3.026412 2.515228 1.405499 27 C 7.246014 6.009142 4.413669 3.787674 2.428498 28 C 7.441418 6.355594 5.231962 4.281677 2.805681 29 C 6.490812 5.566289 4.981764 3.770495 2.428780 30 C 5.122648 4.179397 3.804702 2.489976 1.406383 31 C 8.823287 7.771971 6.638881 5.714040 4.238058 32 H 6.659466 7.865100 9.914549 10.069199 11.411051 33 H 4.679001 5.298990 6.642452 7.243641 8.691406 34 H 3.868451 4.604751 6.287535 6.603625 7.972457 35 H 6.060829 7.150043 9.285547 9.008626 10.046260 36 H 1.084013 2.087274 4.473543 3.878210 4.933118 37 H 4.860593 3.505776 1.080573 2.234882 2.943783 38 H 6.231084 4.866261 2.719472 2.750775 2.169385 39 H 8.181081 6.897782 5.066017 4.662159 3.411159 40 H 6.968759 6.205445 5.926777 4.638050 3.412020 41 H 4.492186 3.789726 4.080519 2.681097 2.152466 42 H 2.707099 3.892112 6.102438 5.908888 7.100339 43 H 2.763975 3.463270 5.190750 5.362386 6.676699 26 27 28 29 30 26 C 0.000000 27 C 1.388181 0.000000 28 C 2.417259 1.405630 0.000000 29 C 2.796737 2.433587 1.405769 0.000000 30 C 2.422342 2.796548 2.416889 1.387593 0.000000 31 C 3.726103 2.457585 1.432377 2.459345 3.726742 32 H 12.548404 13.797981 14.021102 13.018764 11.690940 33 H 9.544896 10.897733 11.461389 10.768261 9.398166 34 H 8.991842 10.271525 10.643692 9.804598 8.457557 35 H 11.307814 12.336174 12.242711 11.092073 9.942864 36 H 6.265909 7.338665 7.328332 6.230359 4.929344 37 H 2.890726 4.226586 5.279887 5.315593 4.324709 38 H 1.084191 2.131137 3.391904 3.880805 3.412722 39 H 2.148980 1.084118 2.161615 3.415723 3.880657 40 H 3.881089 3.415673 2.161536 1.084362 2.149039 41 H 3.401120 3.879638 3.401344 2.146618 1.083136 42 H 8.304269 9.454620 9.568990 8.549196 7.262593 43 H 7.686140 8.937574 9.301951 8.492342 7.166787 31 32 33 34 35 31 C 0.000000 32 H 15.380782 0.000000 33 H 12.881672 4.174785 0.000000 34 H 12.031202 5.371168 3.931527 0.000000 35 H 13.452295 6.233057 7.377097 4.277571 0.000000 36 H 8.647553 6.852994 5.464314 4.493249 5.863461 37 H 6.614202 10.753208 7.253111 7.046040 10.221839 38 H 4.586796 12.547391 9.272852 8.915143 11.591966 39 H 2.679608 14.679341 11.612115 11.088506 13.308509 40 H 2.681848 13.360124 11.397148 10.312899 11.201958 41 H 4.603086 10.949326 8.974572 7.900392 9.072179 42 H 10.893114 4.601237 3.847383 4.562542 6.159473 43 H 10.678099 5.149210 2.789004 4.551072 7.269014 36 37 38 39 40 36 H 0.000000 37 H 5.551341 0.000000 38 H 6.622524 2.218604 0.000000 39 H 8.339618 4.667499 2.452572 0.000000 40 H 6.551279 6.340352 4.965126 4.311091 0.000000 41 H 4.120918 4.809887 4.306995 4.963754 2.478145 42 H 2.698451 7.075003 8.475524 10.384616 8.887292 43 H 3.320673 6.019862 7.646192 9.756466 9.025715 41 42 43 41 H 0.000000 42 H 6.530208 0.000000 43 H 6.662226 1.780409 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3091295 0.0577190 0.0546226 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1761864142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.038638 0.014650 -0.008390 Rot= 0.999999 -0.000175 -0.000074 0.001347 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3402. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2375 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3402. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3283 375. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -1754.74862705 A.U. after 13 cycles NFock= 13 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 -0.000048617 0.001501996 0.001969381 2 9 -0.001222919 -0.000860401 -0.000991303 3 9 0.001243223 0.001477434 0.002564864 4 8 -0.000140540 0.001924855 0.000776080 5 1 0.000500904 -0.000051819 0.000233586 6 7 0.000511282 -0.000962396 -0.001102937 7 7 0.000099613 0.001401499 0.000963758 8 7 0.000479206 0.000056223 -0.002620113 9 7 -0.000499225 -0.000875845 0.002103637 10 7 -0.000018793 -0.000110224 0.000086274 11 6 -0.000717208 -0.001426393 0.001941983 12 6 -0.000103269 0.000790699 0.000377943 13 6 0.000729373 0.000263418 0.001284476 14 6 -0.000759896 -0.001947301 -0.002121528 15 6 0.001983723 0.000288661 0.002020400 16 6 -0.000385273 -0.000173979 -0.000364914 17 6 0.001142748 0.002407747 0.000712886 18 6 -0.000526738 -0.004588059 -0.000161701 19 6 0.001432039 0.006405060 0.000738960 20 6 -0.004015205 -0.005201815 -0.002735832 21 6 -0.000160439 0.000153328 0.000281326 22 6 0.000225240 -0.001123336 -0.002291270 23 6 0.000054806 -0.002017797 -0.002635781 24 6 0.000280008 0.003232631 0.000167405 25 6 -0.000061612 -0.000053791 0.000221536 26 6 0.000124365 -0.000212986 -0.000486758 27 6 -0.000149915 0.000405787 0.000498033 28 6 0.000112745 -0.000607273 -0.000268688 29 6 -0.000139436 0.000300043 0.000380754 30 6 0.000188719 -0.000572157 -0.000443636 31 6 -0.000022386 0.000358088 0.000054788 32 1 -0.000090823 -0.000038603 0.000186499 33 1 0.000039119 -0.000017666 -0.000193884 34 1 -0.000382191 0.000134466 -0.000218159 35 1 -0.000100436 -0.000033994 -0.000171602 36 1 0.000287865 0.000453928 -0.000345057 37 1 0.000012683 -0.000016869 0.000060053 38 1 -0.000036815 0.000092364 0.000055212 39 1 0.000004254 0.000046210 -0.000036279 40 1 0.000016003 -0.000099028 -0.000011037 41 1 -0.000009639 0.000079147 -0.000008010 42 1 0.000051202 -0.000593401 -0.000174382 43 1 0.000072254 -0.000188451 -0.000296959 ------------------------------------------------------------------- Cartesian Forces: Max 0.006405060 RMS 0.001317156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003707565 RMS 0.000682895 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.10D-04 DEPred=-6.30D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.2016D-01 Trust test= 9.69D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00395 0.00998 0.01077 0.01079 Eigenvalues --- 0.01312 0.01371 0.01444 0.01500 0.01605 Eigenvalues --- 0.01649 0.01655 0.01732 0.01759 0.01860 Eigenvalues --- 0.01950 0.01992 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02119 0.02129 0.02130 0.02138 Eigenvalues --- 0.02146 0.02162 0.02166 0.02178 0.02200 Eigenvalues --- 0.02244 0.02251 0.02375 0.02400 0.02424 Eigenvalues --- 0.02459 0.02508 0.04229 0.05461 0.05557 Eigenvalues --- 0.06744 0.07522 0.09433 0.12371 0.12913 Eigenvalues --- 0.15982 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16533 0.17234 0.18505 0.22002 0.22010 Eigenvalues --- 0.22123 0.22969 0.23476 0.23546 0.23656 Eigenvalues --- 0.23819 0.24077 0.24581 0.24961 0.24972 Eigenvalues --- 0.24981 0.24987 0.24990 0.24999 0.24999 Eigenvalues --- 0.25000 0.25431 0.26191 0.26814 0.28144 Eigenvalues --- 0.33023 0.34265 0.34356 0.34995 0.34998 Eigenvalues --- 0.35017 0.35342 0.35383 0.35399 0.35519 Eigenvalues --- 0.35563 0.35622 0.35809 0.35875 0.35935 Eigenvalues --- 0.38602 0.40544 0.41133 0.41563 0.41886 Eigenvalues --- 0.42231 0.42903 0.43784 0.44778 0.44830 Eigenvalues --- 0.45715 0.45907 0.46077 0.46307 0.47232 Eigenvalues --- 0.47681 0.48184 0.50161 0.50522 0.51085 Eigenvalues --- 0.52433 0.52919 0.52988 0.54586 0.55235 Eigenvalues --- 0.58242 0.61673 1.25592 RFO step: Lambda=-1.90148576D-03 EMin= 2.29995758D-03 Quartic linear search produced a step of -0.00647. Iteration 1 RMS(Cart)= 0.09934622 RMS(Int)= 0.00546414 Iteration 2 RMS(Cart)= 0.00959462 RMS(Int)= 0.00008066 Iteration 3 RMS(Cart)= 0.00007939 RMS(Int)= 0.00007044 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38822 -0.00115 0.00004 -0.01516 -0.01512 3.37310 R2 3.21830 -0.00182 0.00009 -0.02908 -0.02900 3.18931 R3 2.55623 0.00178 -0.00005 0.01577 0.01572 2.57196 R4 2.59538 0.00299 -0.00006 0.02097 0.02091 2.61629 R5 1.83220 -0.00049 0.00003 -0.00895 -0.00892 1.82328 R6 2.68896 -0.00198 0.00002 -0.00935 -0.00933 2.67963 R7 2.58021 -0.00014 -0.00000 0.00056 0.00056 2.58077 R8 2.50125 -0.00043 -0.00004 0.01027 0.01022 2.51148 R9 2.57952 -0.00125 -0.00001 0.00009 0.00008 2.57960 R10 2.50116 0.00022 -0.00000 0.00163 0.00162 2.50278 R11 2.55677 -0.00013 0.00004 -0.00965 -0.00962 2.54715 R12 2.73743 0.00052 -0.00003 0.00790 0.00788 2.74531 R13 2.53667 0.00154 -0.00001 0.00631 0.00630 2.54298 R14 2.54744 -0.00120 0.00003 -0.00957 -0.00954 2.53790 R15 2.19934 0.00004 -0.00001 0.00142 0.00141 2.20075 R16 2.04389 -0.00020 0.00000 -0.00062 -0.00062 2.04328 R17 2.04057 -0.00009 0.00001 -0.00230 -0.00230 2.03827 R18 2.94303 0.00088 0.00000 0.00329 0.00329 2.94632 R19 2.05511 -0.00058 0.00001 -0.00411 -0.00410 2.05101 R20 2.06440 -0.00005 0.00002 -0.00564 -0.00562 2.05879 R21 2.98188 -0.00053 -0.00001 -0.00029 -0.00029 2.98159 R22 2.80155 -0.00031 0.00000 -0.00157 -0.00156 2.79999 R23 2.64694 0.00050 0.00001 -0.00202 -0.00208 2.64486 R24 2.64550 -0.00066 -0.00001 0.00123 0.00130 2.64680 R25 2.62755 -0.00019 0.00001 -0.00265 -0.00279 2.62476 R26 2.04578 -0.00011 0.00001 -0.00190 -0.00190 2.04388 R27 2.65016 -0.00142 -0.00001 -0.00196 -0.00203 2.64813 R28 2.60638 0.00263 -0.00006 0.02137 0.02139 2.62776 R29 2.05717 0.00015 -0.00000 0.00109 0.00109 2.05826 R30 2.58318 0.00137 -0.00002 0.00886 0.00897 2.59215 R31 2.61900 -0.00065 0.00003 -0.00847 -0.00845 2.61056 R32 2.04849 0.00041 -0.00000 0.00133 0.00132 2.04981 R33 2.64767 0.00182 -0.00005 0.01629 0.01624 2.66391 R34 2.04199 0.00005 0.00001 -0.00131 -0.00130 2.04068 R35 2.78954 -0.00009 0.00000 -0.00073 -0.00073 2.78881 R36 2.65601 -0.00002 -0.00001 0.00148 0.00147 2.65748 R37 2.65768 -0.00036 -0.00001 0.00187 0.00186 2.65954 R38 2.62328 0.00044 0.00001 -0.00077 -0.00077 2.62252 R39 2.04882 -0.00010 0.00002 -0.00424 -0.00423 2.04460 R40 2.65626 -0.00033 -0.00001 0.00109 0.00108 2.65734 R41 2.04869 -0.00006 0.00001 -0.00285 -0.00284 2.04585 R42 2.65652 -0.00003 -0.00001 0.00164 0.00163 2.65815 R43 2.70680 0.00022 0.00001 -0.00201 -0.00200 2.70480 R44 2.62217 0.00035 0.00001 -0.00241 -0.00240 2.61977 R45 2.04915 -0.00010 0.00001 -0.00258 -0.00257 2.04658 R46 2.04683 0.00005 0.00001 -0.00221 -0.00220 2.04463 A1 1.54709 0.00060 0.00001 0.00094 0.00093 1.54801 A2 1.90557 0.00024 -0.00009 0.02360 0.02351 1.92908 A3 1.79289 -0.00145 -0.00004 0.00284 0.00280 1.79570 A4 1.78959 -0.00156 -0.00005 0.00510 0.00506 1.79464 A5 1.90845 0.00095 0.00001 0.00130 0.00131 1.90976 A6 2.11184 -0.00019 -0.00004 0.00909 0.00905 2.12089 A7 2.26252 -0.00077 0.00003 -0.01025 -0.01022 2.25230 A8 1.96264 0.00017 0.00003 -0.00727 -0.00721 1.95542 A9 2.00659 0.00172 0.00006 -0.00718 -0.00712 1.99948 A10 2.15212 -0.00080 -0.00003 0.00429 0.00425 2.15637 A11 2.12445 -0.00091 -0.00003 0.00287 0.00284 2.12730 A12 1.92724 0.00034 0.00001 -0.00205 -0.00205 1.92520 A13 2.21578 -0.00035 -0.00003 0.00490 0.00487 2.22065 A14 2.14017 0.00001 0.00001 -0.00284 -0.00284 2.13733 A15 1.96948 -0.00002 0.00005 -0.01204 -0.01199 1.95749 A16 1.87615 -0.00004 -0.00003 0.00717 0.00718 1.88332 A17 1.90749 -0.00027 0.00000 -0.00542 -0.00542 1.90207 A18 1.91760 0.00022 -0.00002 0.00748 0.00748 1.92508 A19 1.88142 0.00007 -0.00002 0.00482 0.00473 1.88615 A20 1.91140 0.00003 0.00001 -0.00204 -0.00205 1.90935 A21 1.83011 -0.00089 -0.00000 -0.00221 -0.00223 1.82788 A22 1.94858 0.00052 -0.00004 0.01709 0.01704 1.96562 A23 1.95782 0.00045 -0.00005 0.01297 0.01292 1.97074 A24 1.92942 0.00142 0.00002 0.00676 0.00654 1.93596 A25 1.93436 0.00003 0.00008 -0.02132 -0.02126 1.91310 A26 1.86497 -0.00144 0.00001 -0.01301 -0.01309 1.85188 A27 2.09516 0.00100 0.00001 0.00166 0.00156 2.09672 A28 2.12160 -0.00025 -0.00003 0.00818 0.00802 2.12962 A29 2.06495 -0.00073 0.00002 -0.00845 -0.00852 2.05644 A30 2.08130 -0.00026 0.00003 -0.01093 -0.01115 2.07014 A31 2.12946 0.00056 -0.00000 0.00437 0.00439 2.13386 A32 2.07097 -0.00031 -0.00004 0.00764 0.00764 2.07861 A33 2.06543 -0.00023 0.00003 -0.00763 -0.00757 2.05786 A34 2.09069 -0.00034 -0.00001 0.00116 0.00118 2.09186 A35 2.12604 0.00057 -0.00002 0.00736 0.00709 2.13313 A36 2.05263 0.00152 -0.00008 0.02893 0.02885 2.08148 A37 2.07649 -0.00089 0.00004 -0.01593 -0.01596 2.06052 A38 2.15265 -0.00064 0.00003 -0.01213 -0.01216 2.14048 A39 2.12009 -0.00371 0.00019 -0.06217 -0.06160 2.05850 A40 2.06293 -0.00145 0.00006 -0.02082 -0.02112 2.04181 A41 2.10202 -0.00115 0.00008 -0.02437 -0.02465 2.07738 A42 2.11730 0.00263 -0.00014 0.04679 0.04667 2.16397 A43 2.24076 -0.00034 -0.00001 0.00017 0.00014 2.24090 A44 2.03859 -0.00030 0.00001 -0.00441 -0.00442 2.03417 A45 2.00383 0.00064 -0.00000 0.00422 0.00420 2.00803 A46 1.96358 -0.00036 -0.00003 0.00614 0.00609 1.96967 A47 2.19164 -0.00027 -0.00000 -0.00043 -0.00046 2.19119 A48 2.12683 0.00063 0.00003 -0.00629 -0.00628 2.12055 A49 1.95181 0.00009 -0.00002 0.00485 0.00482 1.95663 A50 2.09734 -0.00001 0.00002 -0.00601 -0.00599 2.09135 A51 2.23395 -0.00008 -0.00001 0.00124 0.00123 2.23518 A52 1.99956 -0.00050 0.00001 -0.00459 -0.00457 1.99498 A53 2.09380 0.00060 -0.00003 0.00954 0.00951 2.10330 A54 2.18981 -0.00010 0.00002 -0.00495 -0.00494 2.18487 A55 2.12165 0.00014 0.00003 -0.00750 -0.00747 2.11418 A56 2.08524 -0.00019 -0.00001 0.00148 0.00147 2.08671 A57 2.07630 0.00004 -0.00002 0.00602 0.00599 2.08229 A58 2.10748 -0.00004 0.00001 -0.00391 -0.00389 2.10358 A59 2.10637 0.00007 -0.00002 0.00593 0.00591 2.11228 A60 2.06932 -0.00003 0.00001 -0.00201 -0.00201 2.06732 A61 2.09115 -0.00003 0.00002 -0.00416 -0.00415 2.08700 A62 2.09855 0.00003 0.00001 -0.00351 -0.00350 2.09505 A63 2.09349 0.00000 -0.00003 0.00768 0.00765 2.10113 A64 2.09275 0.00005 -0.00004 0.00960 0.00957 2.10232 A65 2.09406 0.00007 0.00001 -0.00322 -0.00321 2.09085 A66 2.09637 -0.00012 0.00002 -0.00638 -0.00636 2.09001 A67 2.09118 -0.00003 0.00003 -0.00701 -0.00699 2.08419 A68 2.09282 0.00001 -0.00003 0.00815 0.00811 2.10094 A69 2.09918 0.00002 0.00000 -0.00113 -0.00113 2.09805 A70 2.10751 0.00001 0.00000 -0.00053 -0.00053 2.10698 A71 2.07881 0.00006 -0.00003 0.00786 0.00784 2.08665 A72 2.09686 -0.00006 0.00003 -0.00733 -0.00730 2.08956 A73 3.14486 -0.00029 -0.00003 -0.00982 -0.00986 3.13500 A74 3.14172 -0.00002 -0.00000 -0.00059 -0.00059 3.14113 D1 -0.01270 0.00025 0.00006 0.00362 0.00370 -0.00901 D2 3.07835 0.00023 0.00011 -0.00952 -0.00944 3.06891 D3 0.00754 -0.00028 -0.00007 -0.00225 -0.00233 0.00521 D4 3.13590 -0.00004 -0.00003 0.00329 0.00324 3.13914 D5 -2.92707 -0.00070 -0.00000 -0.01600 -0.01599 -2.94307 D6 -0.83734 0.00074 -0.00001 -0.00013 -0.00025 -0.83759 D7 1.25545 -0.00043 -0.00006 0.00410 0.00415 1.25960 D8 0.00041 0.00013 0.00002 0.00145 0.00147 0.00188 D9 3.13581 0.00003 0.00001 -0.00147 -0.00146 3.13435 D10 -0.00366 -0.00005 -0.00001 0.00049 0.00047 -0.00319 D11 3.13766 -0.00004 -0.00003 0.00648 0.00646 -3.13907 D12 -0.00499 0.00011 0.00001 0.00281 0.00283 -0.00216 D13 -3.11993 0.00006 0.00002 -0.00241 -0.00242 -3.12235 D14 0.00285 -0.00015 -0.00002 -0.00268 -0.00270 0.00015 D15 -3.13265 -0.00005 -0.00001 0.00017 0.00016 -3.13248 D16 0.00570 -0.00003 0.00000 -0.00218 -0.00217 0.00353 D17 -3.13563 -0.00004 0.00002 -0.00786 -0.00782 3.13974 D18 3.11762 0.00004 -0.00001 0.00404 0.00400 3.12163 D19 -0.02371 0.00002 0.00001 -0.00165 -0.00164 -0.02535 D20 1.79678 0.00017 0.00000 0.00544 0.00542 1.80220 D21 -0.32027 -0.00007 0.00001 -0.00131 -0.00130 -0.32157 D22 -2.39335 0.00007 0.00001 0.00002 0.00006 -2.39329 D23 -1.31216 0.00009 0.00001 -0.00123 -0.00125 -1.31340 D24 2.85398 -0.00015 0.00002 -0.00799 -0.00797 2.84602 D25 0.78090 -0.00002 0.00002 -0.00666 -0.00661 0.77429 D26 0.01449 -0.00014 -0.00003 -0.00409 -0.00413 0.01036 D27 -3.07871 -0.00010 -0.00008 0.00831 0.00823 -3.07048 D28 -0.00885 -0.00008 -0.00003 0.00245 0.00241 -0.00644 D29 3.13880 0.00002 -0.00000 0.00325 0.00324 -3.14115 D30 1.12891 0.00012 -0.00000 -0.00332 -0.00336 1.12556 D31 -0.97357 -0.00072 0.00004 -0.02595 -0.02592 -0.99949 D32 -3.03810 0.00014 -0.00003 -0.00064 -0.00062 -3.03873 D33 -3.06091 0.00022 -0.00001 0.00303 0.00297 -3.05794 D34 1.11979 -0.00062 0.00003 -0.01960 -0.01959 1.10020 D35 -0.94474 0.00024 -0.00004 0.00571 0.00570 -0.93904 D36 -0.97908 0.00042 -0.00002 0.00770 0.00766 -0.97143 D37 -3.08156 -0.00042 0.00002 -0.01493 -0.01490 -3.09647 D38 1.13709 0.00044 -0.00005 0.01038 0.01039 1.14748 D39 0.00260 -0.00071 -0.00041 -0.14572 -0.14616 -0.14356 D40 -3.07961 -0.00112 -0.00041 -0.17354 -0.17408 3.02950 D41 2.03275 -0.00060 -0.00043 -0.13370 -0.13402 1.89872 D42 -1.04946 -0.00101 -0.00043 -0.16152 -0.16194 -1.21140 D43 -2.14403 -0.00063 -0.00032 -0.16368 -0.16395 -2.30797 D44 1.05695 -0.00103 -0.00033 -0.19151 -0.19186 0.86509 D45 0.13526 -0.00041 -0.00002 -0.01196 -0.01202 0.12324 D46 -3.00751 -0.00037 0.00005 -0.02523 -0.02520 -3.03270 D47 -1.90380 0.00039 -0.00003 -0.00356 -0.00346 -1.90726 D48 1.23662 0.00044 0.00004 -0.01683 -0.01663 1.21999 D49 2.27612 -0.00046 -0.00010 0.00857 0.00833 2.28445 D50 -0.86664 -0.00042 -0.00003 -0.00470 -0.00484 -0.87149 D51 -3.11084 0.00001 0.00003 -0.01323 -0.01326 -3.12410 D52 -0.02813 -0.00007 -0.00008 0.00883 0.00870 -0.01943 D53 -0.02673 0.00041 0.00004 0.01424 0.01405 -0.01268 D54 3.05598 0.00033 -0.00008 0.03630 0.03601 3.09199 D55 0.05845 -0.00071 0.00001 -0.02855 -0.02865 0.02981 D56 -3.12936 0.00014 -0.00001 0.01043 0.01029 -3.11907 D57 -3.02475 -0.00116 0.00001 -0.05623 -0.05626 -3.08101 D58 0.07062 -0.00031 -0.00001 -0.01725 -0.01733 0.05329 D59 3.13847 0.00002 0.00007 -0.01892 -0.01889 3.11958 D60 -0.05176 -0.00010 -0.00004 0.00211 0.00192 -0.04984 D61 0.05378 0.00006 0.00018 -0.04016 -0.04006 0.01372 D62 -3.13645 -0.00005 0.00006 -0.01912 -0.01925 3.12748 D63 -3.10478 -0.00027 -0.00011 0.00961 0.00942 -3.09537 D64 0.09220 -0.00010 0.00001 -0.00689 -0.00691 0.08530 D65 0.08614 -0.00015 0.00001 -0.01149 -0.01155 0.07459 D66 -3.00006 0.00001 0.00012 -0.02799 -0.02788 -3.02794 D67 -0.04198 0.00023 0.00002 0.00781 0.00784 -0.03414 D68 3.04160 0.00005 -0.00010 0.02504 0.02491 3.06650 D69 3.05846 0.00085 -0.00004 0.04660 0.04643 3.10489 D70 -0.03588 -0.00001 -0.00002 0.00660 0.00661 -0.02928 D71 0.06676 0.00005 -0.00001 0.00553 0.00548 0.07224 D72 -3.12980 0.00000 0.00004 -0.00841 -0.00837 -3.13817 D73 -3.07368 0.00001 -0.00008 0.01858 0.01850 -3.05518 D74 0.01294 -0.00004 -0.00003 0.00464 0.00465 0.01759 D75 -0.00115 0.00027 0.00007 0.00050 0.00057 -0.00058 D76 3.13400 0.00017 0.00004 -0.00029 -0.00025 3.13376 D77 -3.12822 0.00001 0.00003 -0.00551 -0.00550 -3.13372 D78 0.00693 -0.00009 0.00000 -0.00631 -0.00631 0.00062 D79 -3.07832 -0.00008 -0.00000 -0.00494 -0.00494 -3.08325 D80 0.06296 -0.00007 -0.00000 -0.00439 -0.00439 0.05856 D81 0.07004 0.00003 0.00003 -0.00405 -0.00402 0.06601 D82 -3.07188 0.00004 0.00003 -0.00351 -0.00348 -3.07536 D83 -3.13936 0.00000 0.00000 -0.00051 -0.00051 -3.13987 D84 0.00754 -0.00000 0.00001 -0.00223 -0.00222 0.00532 D85 0.00255 -0.00000 0.00000 -0.00105 -0.00105 0.00150 D86 -3.13373 -0.00001 0.00001 -0.00277 -0.00276 -3.13649 D87 3.13979 -0.00001 -0.00000 0.00068 0.00068 3.14046 D88 -0.00110 -0.00000 -0.00001 0.00118 0.00117 0.00007 D89 -0.00212 -0.00000 -0.00001 0.00122 0.00121 -0.00091 D90 3.14018 0.00000 -0.00001 0.00171 0.00171 -3.14130 D91 -0.00110 0.00000 0.00000 0.00017 0.00017 -0.00093 D92 -3.14078 0.00000 0.00000 -0.00040 -0.00040 -3.14119 D93 3.13528 0.00001 -0.00001 0.00188 0.00187 3.13715 D94 -0.00440 0.00001 -0.00000 0.00130 0.00129 -0.00310 D95 -0.00080 0.00000 -0.00000 0.00058 0.00057 -0.00023 D96 3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14136 D97 3.13889 0.00000 -0.00000 0.00114 0.00113 3.14002 D98 -0.00201 0.00000 -0.00000 0.00043 0.00043 -0.00158 D99 0.00122 -0.00001 0.00000 -0.00042 -0.00041 0.00081 D100 -3.14104 -0.00000 0.00000 -0.00040 -0.00039 -3.14143 D101 -3.14107 -0.00001 -0.00000 0.00029 0.00029 -3.14078 D102 -0.00015 -0.00000 -0.00000 0.00031 0.00031 0.00017 D103 0.00025 0.00001 0.00000 -0.00049 -0.00049 -0.00023 D104 3.14114 0.00000 0.00000 -0.00098 -0.00098 3.14016 D105 -3.14066 0.00000 0.00000 -0.00051 -0.00051 -3.14118 D106 0.00022 -0.00000 0.00000 -0.00101 -0.00100 -0.00079 Item Value Threshold Converged? Maximum Force 0.003708 0.000002 NO RMS Force 0.000683 0.000001 NO Maximum Displacement 0.658562 0.000006 NO RMS Displacement 0.103618 0.000004 NO Predicted change in Energy=-1.132610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.154771 5.326436 7.735316 2 9 0 -0.142565 7.508391 1.179968 3 9 0 2.649269 10.155215 5.057086 4 8 0 2.660383 5.892543 4.995367 5 1 0 1.721197 5.673389 4.966869 6 7 0 5.241555 6.023379 1.677194 7 7 0 4.966929 8.100175 2.534130 8 7 0 4.743853 7.154893 3.493339 9 7 0 1.839724 7.726298 8.737392 10 7 0 -0.007786 9.161393 15.996752 11 6 0 5.261048 7.372681 1.467209 12 6 0 4.910181 5.927928 2.960691 13 6 0 4.360737 7.521141 4.845960 14 6 0 2.840643 7.294498 5.108293 15 6 0 1.963905 8.104194 4.076236 16 6 0 1.260088 7.430477 3.071432 17 6 0 0.515017 8.176118 2.166934 18 6 0 0.399019 9.569283 2.263654 19 6 0 1.119845 10.245015 3.242141 20 6 0 1.888093 9.502519 4.102417 21 6 0 2.484098 7.815903 6.448599 22 6 0 2.145220 7.104910 7.583522 23 6 0 1.757453 5.502082 9.366158 24 6 0 1.625959 6.855643 9.737347 25 6 0 1.276682 7.336921 11.088007 26 6 0 1.118299 6.441353 12.160616 27 6 0 0.787699 6.907563 13.425239 28 6 0 0.611570 8.287249 13.632240 29 6 0 0.768484 9.193598 12.568040 30 6 0 1.098158 8.715269 11.309306 31 6 0 0.270269 8.773218 14.934552 32 1 0 5.503431 7.825986 0.515957 33 1 0 4.785960 5.024843 3.537234 34 1 0 1.304422 6.355916 2.956711 35 1 0 -0.287264 10.074567 1.585405 36 1 0 2.499496 8.893763 6.569364 37 1 0 1.628764 4.626461 9.984928 38 1 0 1.253574 5.376766 12.022843 39 1 0 0.668086 6.211101 14.245415 40 1 0 0.632677 10.255936 12.728940 41 1 0 1.218765 9.407884 10.486871 42 1 0 4.616812 8.565383 4.994152 43 1 0 4.920480 6.907717 5.551174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.280883 0.000000 3 F 5.543875 5.461873 0.000000 4 O 2.843139 5.002474 4.263133 0.000000 5 H 2.823590 4.602331 4.577796 0.964837 0.000000 6 N 6.834823 5.607249 5.934281 4.205929 4.830878 7 N 6.531018 5.318918 3.995002 4.031313 4.726763 8 N 5.295372 5.417908 3.979261 2.861898 3.674587 9 N 2.619685 7.816113 4.483264 4.247222 4.294803 10 N 9.361350 14.909315 11.301501 11.782826 11.696746 11 C 7.288707 5.412943 5.239380 4.626248 5.259825 12 C 5.545370 5.585614 5.232261 3.033604 3.776131 13 C 4.246339 5.806840 3.148340 2.359207 3.224280 14 C 3.353347 4.937309 2.867569 1.418000 1.975134 15 C 4.597960 3.630504 2.374548 2.494250 2.600182 16 C 5.194157 2.356086 3.646483 2.833301 2.625388 17 C 6.466556 1.361021 4.101808 4.221059 3.944382 18 C 7.143073 2.390600 3.634584 5.108271 4.922754 19 C 6.741818 3.651759 2.375127 4.938732 4.923015 20 C 5.541547 4.079317 1.384483 3.798120 3.929041 21 C 2.821620 5.895116 2.726898 2.417079 2.714388 22 C 1.784966 6.811920 3.992656 2.904096 3.012627 23 C 1.687708 8.639968 6.404302 4.480129 4.402772 24 C 2.574149 8.762562 5.817146 4.948128 4.915715 25 C 4.006698 10.010639 6.796969 6.412575 6.358715 26 C 4.679807 11.104187 8.160685 7.349831 7.259701 27 C 6.061690 12.295245 9.167261 8.694824 8.598758 28 C 6.776548 12.499377 9.009705 9.193902 9.118783 29 C 6.342866 11.548079 7.802339 8.474764 8.430737 30 C 5.037264 10.276159 6.600731 7.090427 7.061708 31 C 8.201260 13.818785 10.253483 10.620656 10.538920 32 H 8.341488 5.693772 5.847513 5.646790 6.224917 33 H 4.963669 6.001255 5.761607 2.719767 3.443435 34 H 4.961652 2.564914 4.544762 2.491880 2.163396 35 H 8.144303 2.602033 4.547779 6.148641 5.902421 36 H 3.768832 6.159978 1.975014 3.392738 3.680291 37 H 2.414002 9.432414 7.476107 5.250040 5.126941 38 H 4.381504 11.138265 8.561735 7.185440 7.077671 39 H 6.736042 13.154696 10.193455 9.467530 9.353588 40 H 7.180043 11.896586 7.933104 9.108180 9.079337 41 H 5.010527 9.595819 5.664575 6.677761 6.683510 42 H 4.905752 6.190064 2.530366 3.312354 4.092549 43 H 3.862651 6.715853 3.993591 2.539201 3.478562 6 7 8 9 10 6 N 0.000000 7 N 2.263370 0.000000 8 N 2.196911 1.365066 0.000000 9 N 8.019900 6.956986 6.021674 0.000000 10 N 15.570885 14.391531 13.525511 7.626998 0.000000 11 C 1.365684 1.324415 2.102410 8.042765 15.558526 12 C 1.329016 2.214460 1.347896 6.784698 14.303167 13 C 3.613891 2.459128 1.452755 4.641211 12.087786 14 C 4.376365 3.434607 2.499955 3.789281 11.408654 15 C 4.563791 3.375835 2.994837 4.678099 12.128642 16 C 4.447011 3.804978 3.520024 5.703209 13.102194 17 C 5.216732 4.467674 4.548110 6.717745 13.874723 18 C 6.030550 4.805958 5.120448 6.883422 13.745175 19 C 6.104078 4.461129 4.769213 6.087689 12.850132 20 C 5.406647 3.728984 3.746690 4.963900 12.049313 21 C 5.795086 4.644172 3.778490 2.379458 9.959270 22 C 6.755865 5.869323 4.846131 1.345685 8.924517 23 C 8.457593 7.982946 6.792670 2.312845 7.776336 24 C 8.873065 8.037244 6.985589 1.342999 6.867733 25 C 10.296068 9.347154 8.350652 2.448269 5.392062 26 C 11.272892 10.499185 9.422073 3.726929 4.835558 27 C 12.595046 11.726234 10.693688 4.873705 3.510729 28 C 13.018641 11.923599 11.007057 5.077654 2.595890 29 C 12.192997 10.931691 10.114844 4.239621 3.515636 30 C 10.825507 9.609862 8.764428 2.853546 4.836764 31 C 14.423344 13.277126 12.390855 6.477965 1.164587 32 H 2.160195 2.106190 3.145176 9.001372 16.486717 33 H 2.159720 3.239852 2.130919 6.558949 13.976074 34 H 4.153163 4.078599 3.571557 5.964962 13.402808 35 H 6.854808 5.692525 6.121833 7.822363 14.442954 36 H 6.300105 4.795948 4.186016 2.549239 9.758777 37 H 9.166356 8.872679 7.631348 3.348110 7.706227 38 H 11.106509 10.547115 9.385958 4.081428 5.630842 39 H 13.375801 12.617562 11.537320 5.831542 3.496885 40 H 12.700291 11.285708 10.574240 4.877344 3.505255 41 H 10.259051 8.888471 8.149337 2.504795 5.650131 42 H 4.225435 2.527985 2.063507 4.735835 11.949868 43 H 3.986586 3.244484 2.080139 4.507008 11.767623 11 12 13 14 15 11 C 0.000000 12 C 2.107346 0.000000 13 C 3.499795 2.528727 0.000000 14 C 4.372868 3.280656 1.559126 0.000000 15 C 4.267703 3.828984 2.584034 1.577790 0.000000 16 C 4.310981 3.948810 3.573681 2.581753 1.399601 17 C 4.864148 5.000188 4.732413 3.851932 2.397890 18 C 5.394322 5.839171 5.153484 4.384991 2.807277 19 C 5.343244 5.751792 4.527153 3.892201 2.447707 20 C 4.780936 4.818118 3.254640 2.606626 1.400624 21 C 5.720328 4.649283 2.485380 1.481690 2.445776 22 C 6.869452 5.513698 3.546267 2.578044 3.651370 23 C 8.841251 7.151996 5.593378 4.745046 5.898888 24 C 9.048558 7.587480 5.643365 4.805850 5.807002 25 C 10.413271 9.013371 6.964803 6.180999 7.087025 26 C 11.505595 9.963965 8.073632 7.309554 8.296825 27 C 12.775824 11.289877 9.313813 8.575307 9.498382 28 C 13.055347 11.744209 9.583418 8.866340 9.652955 29 C 12.113105 10.959900 8.679396 7.971715 8.644453 30 C 10.770287 9.591672 7.337929 6.596014 7.310283 31 C 14.430479 13.152864 10.958071 10.263956 11.009952 32 H 1.081256 3.151395 4.488609 5.335024 5.028044 33 H 3.165922 1.078608 2.850454 3.376954 4.211522 34 H 4.348255 3.631073 3.777311 2.805391 2.178240 35 H 6.172351 6.789658 6.225361 5.470222 3.892861 36 H 5.997653 5.256434 2.884169 2.192888 2.669451 37 H 9.658507 7.861388 6.500142 5.689344 6.864371 38 H 11.465816 9.787602 8.109282 7.348978 8.431607 39 H 13.628174 12.059045 10.183400 9.454139 10.424738 40 H 12.512457 11.508579 9.138868 8.468736 9.015068 41 H 10.091402 9.076345 6.726935 6.002165 6.584154 42 H 3.778479 3.343232 1.085346 2.186997 2.844852 43 H 4.124434 2.769603 1.089463 2.161358 3.514021 16 17 18 19 20 16 C 0.000000 17 C 1.388966 0.000000 18 C 2.443038 1.401327 0.000000 19 C 2.823195 2.408780 1.390553 0.000000 20 C 2.398057 2.718597 2.367033 1.371708 0.000000 21 C 3.612757 4.726487 4.993561 4.247723 2.950333 22 C 4.609600 5.757123 6.117462 5.455203 4.234706 23 C 6.602246 7.779649 8.296567 7.772100 6.612680 24 C 6.700651 7.764599 8.045204 7.343821 6.231141 25 C 8.017138 8.992770 9.144557 8.368944 7.339081 26 C 9.143946 10.161055 10.404382 9.695723 8.654357 27 C 10.377761 11.332829 11.481150 10.721213 9.739594 28 C 10.615334 11.466251 11.442619 10.585148 9.691436 29 C 9.671393 10.453827 10.317849 9.391556 8.544925 30 C 8.339034 9.176802 9.112735 8.210953 7.292668 31 C 11.979830 12.783916 12.696533 11.815264 10.976539 32 H 4.969189 5.266174 5.669970 5.700843 5.361355 33 H 4.293696 5.481716 6.443539 6.385741 5.363455 34 H 1.081577 2.135425 3.409664 3.903925 3.399180 35 H 3.404964 2.141480 1.089182 2.180316 3.375613 36 H 3.989094 4.882065 4.838126 3.847043 2.613470 37 H 7.469596 8.658032 9.249963 8.791606 7.645072 38 H 9.183982 10.272330 10.655947 10.040839 8.953078 39 H 11.255899 12.238236 12.446380 11.728112 10.733232 40 H 10.081881 10.765475 10.490391 9.499306 8.749892 41 H 7.674671 8.440015 8.265550 7.293606 6.420141 42 H 4.031434 4.996939 5.123788 4.256699 3.019821 43 H 4.452064 5.698248 6.191553 5.560039 4.245853 21 22 23 24 25 21 C 0.000000 22 C 1.381448 0.000000 23 C 3.793933 2.428418 0.000000 24 C 3.531907 2.229514 1.409681 0.000000 25 C 4.817819 3.617956 2.561746 1.475773 0.000000 26 C 6.031744 4.737580 3.016579 2.510296 1.406278 27 C 7.237152 6.000623 4.403629 3.782317 2.426130 28 C 7.438631 6.351142 5.222037 4.271847 2.796180 29 C 6.502994 5.577046 4.985720 3.770162 2.428170 30 C 5.133825 4.191785 3.812489 2.491553 1.407369 31 C 8.822069 7.767647 6.627147 5.703151 4.227497 32 H 6.656780 7.857990 9.887312 10.050393 11.396177 33 H 4.643774 5.260479 6.586043 7.195752 8.641465 34 H 3.964401 4.761860 6.481920 6.806625 8.190306 35 H 6.035947 7.121323 9.253572 8.970845 10.011996 36 H 1.084714 2.086629 4.458271 3.866927 4.933271 37 H 4.838363 3.489440 1.079884 2.242890 2.947429 38 H 6.207718 4.846554 2.706949 2.747587 2.171787 39 H 8.164780 6.881980 5.049414 4.653561 3.406918 40 H 6.987432 6.220296 5.930645 4.636618 3.409992 41 H 4.521406 3.819875 4.098960 2.691009 2.157222 42 H 2.688049 3.866082 6.055922 5.862280 7.056959 43 H 2.750661 3.445489 5.151179 5.327347 6.642138 26 27 28 29 30 26 C 0.000000 27 C 1.387775 0.000000 28 C 2.414495 1.406202 0.000000 29 C 2.804143 2.441539 1.406632 0.000000 30 C 2.428133 2.800243 2.411637 1.386324 0.000000 31 C 3.721757 2.454878 1.431317 2.454653 3.719028 32 H 12.519772 13.774295 14.006426 13.020860 11.691606 33 H 9.477392 10.830669 11.400789 10.727259 9.360782 34 H 9.206184 10.495781 10.870926 10.035802 8.681874 35 H 11.269913 12.303135 12.211824 11.068377 9.915711 36 H 6.259722 7.340182 7.335963 6.250633 4.945974 37 H 2.878893 4.212667 5.266777 5.317075 4.330574 38 H 1.081955 2.127697 3.387217 3.885969 3.417439 39 H 2.145250 1.082615 2.165542 3.423296 3.882855 40 H 3.887140 3.423516 2.166131 1.083002 2.146086 41 H 3.407613 3.882195 3.393797 2.140079 1.081971 42 H 8.252837 9.407110 9.525539 8.518689 7.230807 43 H 7.639293 8.892738 9.261395 8.467628 7.143772 31 32 33 34 35 31 C 0.000000 32 H 15.368121 0.000000 33 H 12.819542 4.182019 0.000000 34 H 12.263014 5.074452 3.772250 0.000000 35 H 13.424011 6.303331 7.419363 4.271101 0.000000 36 H 8.657965 6.841602 5.421280 4.573853 5.830967 37 H 6.598476 10.719675 7.190226 7.245140 10.193380 38 H 4.580484 12.508732 9.198215 9.118995 11.549182 39 H 2.682837 14.645356 11.533831 11.307553 13.270830 40 H 2.682259 13.371083 11.362287 10.543143 11.182914 41 H 4.591767 10.967219 8.957309 8.125586 9.052551 42 H 10.851138 4.624612 3.832317 4.472677 6.160125 43 H 10.637309 5.151356 2.760302 4.484596 7.271648 36 37 38 39 40 36 H 0.000000 37 H 5.534809 0.000000 38 H 6.607724 2.203820 0.000000 39 H 8.335017 4.646045 2.445146 0.000000 40 H 6.578823 6.341354 4.968942 4.319912 0.000000 41 H 4.153487 4.825148 4.313970 4.964809 2.467705 42 H 2.659352 7.025054 8.419094 10.330584 8.863309 43 H 3.292758 5.974755 7.594241 9.703502 9.006450 41 42 43 41 H 0.000000 42 H 6.513562 0.000000 43 H 6.656923 1.774922 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3141660 0.0580985 0.0545818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.5237766898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.09D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.016370 0.008437 -0.004735 Rot= 0.999999 -0.000496 0.000198 -0.000893 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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2870 1262. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2860 1271. Error on total polarization charges = 0.00960 SCF Done: E(RB3LYP) = -1754.74667224 A.U. after 15 cycles NFock= 15 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 0.000702463 -0.000477830 -0.002621459 2 9 -0.000047484 0.001967765 0.002492547 3 9 0.004314185 0.004462968 -0.003412516 4 8 0.004272398 0.001041324 0.000272650 5 1 -0.004965448 0.000940555 -0.000931967 6 7 -0.000264825 -0.002618081 0.001636976 7 7 -0.000659945 0.004432514 0.001605012 8 7 0.001333379 0.003714137 -0.000901204 9 7 -0.000541805 -0.002171529 0.001799079 10 7 0.000420002 -0.000313029 -0.001659240 11 6 -0.001611738 -0.003857444 0.006643308 12 6 0.002201382 -0.000310964 -0.006546053 13 6 -0.001117281 -0.000713994 -0.004825747 14 6 -0.001628813 0.004091800 -0.000287063 15 6 0.000179516 0.000727294 0.001347332 16 6 -0.000151007 -0.000403449 0.000507693 17 6 0.000065630 0.001289038 -0.002917583 18 6 0.000627055 -0.001203201 -0.001478664 19 6 -0.001634945 -0.003953742 -0.001164712 20 6 -0.000668839 -0.001584995 0.001222949 21 6 -0.000321776 -0.002656023 0.004762054 22 6 0.001751050 0.001735603 -0.003240152 23 6 -0.001286292 0.000300474 0.003326761 24 6 -0.000127859 -0.000238969 0.000823744 25 6 0.000237758 -0.000692667 -0.000657662 26 6 -0.000235542 0.002682379 -0.000332867 27 6 0.000112364 0.001993775 -0.001310983 28 6 -0.000282535 0.000583421 0.000989886 29 6 0.000160054 -0.002998036 0.000493932 30 6 0.000334236 -0.001541337 -0.000607600 31 6 -0.000768636 0.000365663 0.003183310 32 1 -0.000132024 -0.000026784 0.000103327 33 1 -0.000095997 -0.001099294 -0.000568224 34 1 0.000697595 -0.000839053 0.000074441 35 1 -0.000262132 0.000093885 -0.000118923 36 1 -0.001072240 -0.002935172 0.000539394 37 1 -0.000315050 -0.000061468 0.000989224 38 1 0.000311139 -0.001145461 -0.000582469 39 1 -0.000271881 0.000122967 0.001200120 40 1 -0.000236288 0.000508717 0.000781418 41 1 0.000347226 -0.000165826 -0.001327444 42 1 -0.000191379 0.002043163 -0.000482944 43 1 0.000824331 -0.001089098 0.001180319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006643308 RMS 0.001958614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011353979 RMS 0.002222781 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= 1.95D-03 DEPred=-1.13D-03 R=-1.73D+00 Trust test=-1.73D+00 RLast= 4.38D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00848 0.01017 0.01077 0.01079 Eigenvalues --- 0.01359 0.01395 0.01461 0.01498 0.01601 Eigenvalues --- 0.01649 0.01661 0.01734 0.01758 0.01869 Eigenvalues --- 0.01961 0.02020 0.02021 0.02057 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02135 0.02140 Eigenvalues --- 0.02160 0.02162 0.02165 0.02171 0.02235 Eigenvalues --- 0.02246 0.02259 0.02387 0.02400 0.02451 Eigenvalues --- 0.02489 0.03318 0.04327 0.05470 0.06651 Eigenvalues --- 0.06885 0.07342 0.09328 0.12033 0.12849 Eigenvalues --- 0.15992 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16081 Eigenvalues --- 0.16362 0.17058 0.19564 0.22002 0.22043 Eigenvalues --- 0.22144 0.22973 0.23482 0.23548 0.23658 Eigenvalues --- 0.23807 0.24076 0.24647 0.24969 0.24991 Eigenvalues --- 0.24993 0.24997 0.24999 0.24999 0.25000 Eigenvalues --- 0.25428 0.26189 0.26628 0.27460 0.30883 Eigenvalues --- 0.33251 0.34350 0.34654 0.34995 0.34997 Eigenvalues --- 0.35118 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35620 0.35806 0.35870 0.35931 0.36222 Eigenvalues --- 0.38619 0.40558 0.41102 0.41252 0.41925 Eigenvalues --- 0.42484 0.42997 0.43811 0.44777 0.44894 Eigenvalues --- 0.45699 0.45857 0.46075 0.46274 0.47148 Eigenvalues --- 0.47701 0.48049 0.50125 0.50487 0.51063 Eigenvalues --- 0.52457 0.52970 0.53295 0.54526 0.55327 Eigenvalues --- 0.58413 0.61941 1.25629 RFO step: Lambda=-4.83278480D-04 EMin= 2.29969651D-03 Quartic linear search produced a step of -0.72945. Iteration 1 RMS(Cart)= 0.08069038 RMS(Int)= 0.00323114 Iteration 2 RMS(Cart)= 0.00513970 RMS(Int)= 0.00004050 Iteration 3 RMS(Cart)= 0.00001832 RMS(Int)= 0.00003920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37310 0.00138 0.01103 -0.00537 0.00566 3.37876 R2 3.18931 0.00424 0.02115 -0.00758 0.01357 3.20288 R3 2.57196 -0.00275 -0.01147 0.00476 -0.00671 2.56524 R4 2.61629 0.00212 -0.01525 0.01037 -0.00489 2.61141 R5 1.82328 0.00465 0.00651 -0.00043 0.00608 1.82936 R6 2.67963 -0.00182 0.00680 -0.00687 -0.00007 2.67956 R7 2.58077 -0.00043 -0.00041 -0.00040 -0.00080 2.57997 R8 2.51148 -0.00592 -0.00746 -0.00069 -0.00814 2.50333 R9 2.57960 -0.00305 -0.00006 -0.00324 -0.00330 2.57630 R10 2.50278 -0.00015 -0.00118 0.00055 -0.00063 2.50215 R11 2.54715 0.00418 0.00702 -0.00026 0.00675 2.55390 R12 2.74531 -0.00170 -0.00575 0.00168 -0.00406 2.74125 R13 2.54298 0.00181 -0.00460 0.00439 -0.00020 2.54278 R14 2.53790 0.00078 0.00696 -0.00346 0.00350 2.54140 R15 2.20075 -0.00172 -0.00103 -0.00001 -0.00104 2.19971 R16 2.04328 -0.00013 0.00045 -0.00066 -0.00021 2.04307 R17 2.03827 0.00063 0.00167 -0.00026 0.00141 2.03969 R18 2.94632 0.00072 -0.00240 0.00390 0.00150 2.94783 R19 2.05101 0.00186 0.00299 -0.00077 0.00222 2.05322 R20 2.05879 0.00180 0.00410 -0.00003 0.00407 2.06285 R21 2.98159 0.00080 0.00021 -0.00076 -0.00054 2.98105 R22 2.79999 0.00369 0.00114 0.00187 0.00301 2.80300 R23 2.64486 0.00162 0.00152 0.00125 0.00282 2.64768 R24 2.64680 0.00172 -0.00095 0.00048 -0.00048 2.64631 R25 2.62476 0.00072 0.00203 -0.00079 0.00131 2.62607 R26 2.04388 0.00086 0.00138 -0.00004 0.00134 2.04523 R27 2.64813 -0.00414 0.00148 -0.00547 -0.00397 2.64416 R28 2.62776 -0.00153 -0.01560 0.00815 -0.00750 2.62026 R29 2.05826 0.00028 -0.00079 0.00080 0.00000 2.05826 R30 2.59215 0.00101 -0.00655 0.00482 -0.00179 2.59037 R31 2.61056 0.00172 0.00616 -0.00204 0.00412 2.61468 R32 2.04981 -0.00287 -0.00097 -0.00102 -0.00198 2.04783 R33 2.66391 -0.00105 -0.01185 0.00610 -0.00575 2.65816 R34 2.04068 0.00065 0.00095 0.00028 0.00123 2.04191 R35 2.78881 -0.00007 0.00053 -0.00041 0.00013 2.78893 R36 2.65748 -0.00077 -0.00107 -0.00015 -0.00122 2.65626 R37 2.65954 -0.00180 -0.00136 -0.00124 -0.00259 2.65695 R38 2.62252 0.00160 0.00056 0.00141 0.00196 2.62448 R39 2.04460 0.00124 0.00308 -0.00028 0.00281 2.04740 R40 2.65734 -0.00140 -0.00079 -0.00113 -0.00192 2.65542 R41 2.04585 0.00086 0.00207 -0.00014 0.00193 2.04778 R42 2.65815 -0.00078 -0.00119 -0.00014 -0.00133 2.65682 R43 2.70480 0.00149 0.00146 0.00092 0.00238 2.70718 R44 2.61977 0.00204 0.00175 0.00113 0.00287 2.62265 R45 2.04658 0.00065 0.00187 -0.00033 0.00154 2.04812 R46 2.04463 0.00094 0.00161 0.00030 0.00191 2.04654 A1 1.54801 0.00145 -0.00068 0.00345 0.00273 1.55074 A2 1.92908 -0.00361 -0.01715 0.00079 -0.01636 1.91271 A3 1.79570 -0.00282 -0.00205 -0.00741 -0.00946 1.78624 A4 1.79464 -0.00464 -0.00369 -0.00865 -0.01234 1.78231 A5 1.90976 0.00151 -0.00096 0.00485 0.00388 1.91364 A6 2.12089 -0.00270 -0.00660 -0.00131 -0.00790 2.11299 A7 2.25230 0.00120 0.00746 -0.00344 0.00403 2.25633 A8 1.95542 0.00282 0.00526 0.00209 0.00732 1.96275 A9 1.99948 0.00519 0.00519 0.00976 0.01496 2.01444 A10 2.15637 -0.00256 -0.00310 -0.00441 -0.00751 2.14886 A11 2.12730 -0.00263 -0.00207 -0.00538 -0.00746 2.11984 A12 1.92520 0.00077 0.00149 0.00146 0.00294 1.92814 A13 2.22065 -0.00144 -0.00355 -0.00239 -0.00594 2.21471 A14 2.13733 0.00067 0.00207 0.00093 0.00301 2.14034 A15 1.95749 0.00324 0.00875 0.00083 0.00958 1.96707 A16 1.88332 -0.00130 -0.00524 -0.00068 -0.00593 1.87739 A17 1.90207 -0.00071 0.00396 -0.00394 0.00001 1.90208 A18 1.92508 -0.00133 -0.00546 0.00141 -0.00404 1.92104 A19 1.88615 -0.00066 -0.00345 0.00129 -0.00213 1.88403 A20 1.90935 0.00075 0.00150 0.00104 0.00254 1.91189 A21 1.82788 0.00411 0.00163 -0.00153 0.00018 1.82806 A22 1.96562 -0.00371 -0.01243 -0.00290 -0.01528 1.95034 A23 1.97074 -0.00516 -0.00942 -0.00906 -0.01841 1.95233 A24 1.93596 -0.00387 -0.00477 0.00667 0.00183 1.93779 A25 1.91310 0.00009 0.01551 -0.00106 0.01433 1.92743 A26 1.85188 0.00816 0.00955 0.00788 0.01732 1.86920 A27 2.09672 -0.00959 -0.00114 -0.00719 -0.00831 2.08840 A28 2.12962 0.01135 -0.00585 0.01324 0.00741 2.13703 A29 2.05644 -0.00180 0.00621 -0.00591 0.00042 2.05685 A30 2.07014 0.00222 0.00814 -0.00148 0.00684 2.07699 A31 2.13386 -0.00164 -0.00321 0.00159 -0.00164 2.13222 A32 2.07861 -0.00057 -0.00557 0.00020 -0.00541 2.07319 A33 2.05786 0.00118 0.00553 -0.00090 0.00455 2.06240 A34 2.09186 -0.00102 -0.00086 -0.00148 -0.00241 2.08945 A35 2.13313 -0.00018 -0.00517 0.00220 -0.00288 2.13025 A36 2.08148 -0.00144 -0.02105 0.00983 -0.01121 2.07027 A37 2.06052 0.00070 0.01164 -0.00597 0.00569 2.06622 A38 2.14048 0.00074 0.00887 -0.00384 0.00506 2.14554 A39 2.05850 0.00441 0.04493 -0.02025 0.02455 2.08305 A40 2.04181 0.00632 0.01540 -0.00304 0.01230 2.05411 A41 2.07738 -0.00310 0.01798 -0.01315 0.00477 2.08214 A42 2.16397 -0.00325 -0.03405 0.01610 -0.01809 2.14588 A43 2.24090 -0.00300 -0.00010 -0.00476 -0.00487 2.23604 A44 2.03417 0.00264 0.00322 0.00108 0.00431 2.03848 A45 2.00803 0.00036 -0.00306 0.00370 0.00064 2.00867 A46 1.96967 -0.00301 -0.00444 -0.00260 -0.00706 1.96261 A47 2.19119 0.00078 0.00033 -0.00011 0.00023 2.19142 A48 2.12055 0.00225 0.00458 0.00276 0.00736 2.12791 A49 1.95663 -0.00109 -0.00352 -0.00003 -0.00359 1.95304 A50 2.09135 0.00137 0.00437 0.00073 0.00510 2.09645 A51 2.23518 -0.00028 -0.00090 -0.00059 -0.00148 2.23369 A52 1.99498 -0.00017 0.00334 -0.00276 0.00054 1.99553 A53 2.10330 -0.00066 -0.00693 0.00332 -0.00361 2.09970 A54 2.18487 0.00083 0.00360 -0.00060 0.00301 2.18788 A55 2.11418 0.00220 0.00545 0.00103 0.00648 2.12066 A56 2.08671 -0.00099 -0.00108 -0.00124 -0.00231 2.08440 A57 2.08229 -0.00122 -0.00437 0.00021 -0.00416 2.07813 A58 2.10358 0.00081 0.00284 -0.00015 0.00270 2.10628 A59 2.11228 -0.00087 -0.00431 0.00048 -0.00383 2.10845 A60 2.06732 0.00006 0.00146 -0.00034 0.00113 2.06845 A61 2.08700 0.00089 0.00303 -0.00010 0.00292 2.08993 A62 2.09505 0.00047 0.00255 0.00028 0.00283 2.09788 A63 2.10113 -0.00135 -0.00558 -0.00018 -0.00575 2.09538 A64 2.10232 -0.00208 -0.00698 0.00014 -0.00684 2.09548 A65 2.09085 0.00069 0.00234 0.00022 0.00256 2.09341 A66 2.09001 0.00138 0.00464 -0.00036 0.00428 2.09429 A67 2.08419 0.00149 0.00510 -0.00004 0.00506 2.08925 A68 2.10094 -0.00148 -0.00592 -0.00009 -0.00601 2.09493 A69 2.09805 -0.00002 0.00082 0.00013 0.00096 2.09901 A70 2.10698 0.00010 0.00039 -0.00006 0.00033 2.10730 A71 2.08665 -0.00108 -0.00572 0.00041 -0.00530 2.08135 A72 2.08956 0.00098 0.00533 -0.00035 0.00497 2.09453 A73 3.13500 0.00061 0.00719 -0.00635 0.00083 3.13584 A74 3.14113 0.00002 0.00043 -0.00073 -0.00030 3.14082 D1 -0.00901 0.00012 -0.00270 0.01653 0.01381 0.00480 D2 3.06891 0.00058 0.00689 0.01740 0.02426 3.09317 D3 0.00521 -0.00016 0.00170 -0.01807 -0.01641 -0.01120 D4 3.13914 -0.00005 -0.00236 -0.00297 -0.00532 3.13382 D5 -2.94307 0.00189 0.01167 -0.00231 0.00937 -2.93370 D6 -0.83759 -0.00223 0.00018 0.00322 0.00337 -0.83422 D7 1.25960 0.00196 -0.00302 0.00481 0.00181 1.26141 D8 0.00188 0.00003 -0.00107 0.00485 0.00379 0.00567 D9 3.13435 0.00010 0.00106 0.00117 0.00223 3.13658 D10 -0.00319 -0.00001 -0.00035 -0.00136 -0.00168 -0.00487 D11 -3.13907 -0.00017 -0.00471 -0.00078 -0.00548 3.13863 D12 -0.00216 0.00001 -0.00207 0.00491 0.00281 0.00065 D13 -3.12235 -0.00001 0.00177 0.00038 0.00216 -3.12019 D14 0.00015 -0.00002 0.00197 -0.00611 -0.00415 -0.00399 D15 -3.13248 -0.00009 -0.00012 -0.00250 -0.00262 -3.13510 D16 0.00353 0.00001 0.00159 -0.00225 -0.00067 0.00286 D17 3.13974 0.00015 0.00570 -0.00281 0.00290 -3.14055 D18 3.12163 -0.00002 -0.00292 0.00276 -0.00015 3.12148 D19 -0.02535 0.00012 0.00120 0.00221 0.00342 -0.02193 D20 1.80220 -0.00049 -0.00395 0.00167 -0.00228 1.79992 D21 -0.32157 0.00001 0.00095 -0.00015 0.00079 -0.32077 D22 -2.39329 0.00025 -0.00004 0.00118 0.00112 -2.39217 D23 -1.31340 -0.00051 0.00091 -0.00394 -0.00302 -1.31642 D24 2.84602 -0.00001 0.00581 -0.00577 0.00005 2.84607 D25 0.77429 0.00022 0.00482 -0.00443 0.00038 0.77467 D26 0.01036 -0.00001 0.00301 -0.01006 -0.00708 0.00328 D27 -3.07048 -0.00040 -0.00601 -0.01079 -0.01682 -3.08730 D28 -0.00644 -0.00013 -0.00176 -0.00396 -0.00573 -0.01216 D29 -3.14115 -0.00007 -0.00236 0.00267 0.00028 -3.14086 D30 1.12556 0.00027 0.00245 -0.00305 -0.00058 1.12498 D31 -0.99949 0.00432 0.01890 -0.00226 0.01665 -0.98283 D32 -3.03873 -0.00342 0.00045 -0.01522 -0.01480 -3.05352 D33 -3.05794 -0.00013 -0.00217 -0.00239 -0.00453 -3.06248 D34 1.10020 0.00392 0.01429 -0.00161 0.01270 1.11290 D35 -0.93904 -0.00383 -0.00416 -0.01457 -0.01875 -0.95779 D36 -0.97143 -0.00040 -0.00558 0.00049 -0.00509 -0.97651 D37 -3.09647 0.00365 0.01087 0.00127 0.01214 -3.08433 D38 1.14748 -0.00409 -0.00758 -0.01169 -0.01931 1.12817 D39 -0.14356 0.00174 0.10662 -0.01059 0.09600 -0.04756 D40 3.02950 0.00315 0.12698 -0.01603 0.11100 3.14050 D41 1.89872 0.00198 0.09776 -0.00996 0.08771 1.98643 D42 -1.21140 0.00339 0.11813 -0.01540 0.10271 -1.10869 D43 -2.30797 0.00486 0.11959 -0.00291 0.11669 -2.19128 D44 0.86509 0.00627 0.13995 -0.00835 0.13169 0.99678 D45 0.12324 0.00148 0.00877 -0.01075 -0.00197 0.12127 D46 -3.03270 0.00171 0.01838 -0.00894 0.00945 -3.02325 D47 -1.90726 -0.00055 0.00252 -0.00266 -0.00012 -1.90738 D48 1.21999 -0.00033 0.01213 -0.00085 0.01130 1.23129 D49 2.28445 -0.00070 -0.00608 -0.01458 -0.02069 2.26377 D50 -0.87149 -0.00048 0.00353 -0.01276 -0.00927 -0.88075 D51 -3.12410 0.00013 0.00967 -0.00076 0.00890 -3.11520 D52 -0.01943 0.00058 -0.00635 0.00902 0.00265 -0.01678 D53 -0.01268 -0.00097 -0.01025 0.00480 -0.00528 -0.01796 D54 3.09199 -0.00053 -0.02627 0.01458 -0.01153 3.08046 D55 0.02981 0.00363 0.02090 0.01163 0.03258 0.06238 D56 -3.11907 -0.00092 -0.00751 -0.00235 -0.00983 -3.12891 D57 -3.08101 0.00515 0.04104 0.00634 0.04747 -3.03354 D58 0.05329 0.00060 0.01264 -0.00763 0.00506 0.05835 D59 3.11958 0.00120 0.01378 0.00894 0.02276 -3.14084 D60 -0.04984 0.00038 -0.00140 0.00168 0.00034 -0.04950 D61 0.01372 0.00080 0.02922 -0.00055 0.02873 0.04245 D62 3.12748 -0.00002 0.01404 -0.00782 0.00631 3.13379 D63 -3.09537 -0.00045 -0.00687 -0.01219 -0.01900 -3.11436 D64 0.08530 -0.00057 0.00504 -0.01299 -0.00791 0.07738 D65 0.07459 0.00036 0.00843 -0.00480 0.00365 0.07824 D66 -3.02794 0.00023 0.02034 -0.00560 0.01474 -3.01320 D67 -0.03414 -0.00066 -0.00572 0.00199 -0.00371 -0.03786 D68 3.06650 -0.00053 -0.01817 0.00279 -0.01534 3.05116 D69 3.10489 -0.00448 -0.03387 -0.01005 -0.04377 3.06112 D70 -0.02928 0.00012 -0.00482 0.00414 -0.00073 -0.03001 D71 0.07224 -0.00017 -0.00400 0.00076 -0.00323 0.06901 D72 -3.13817 0.00015 0.00610 0.00152 0.00763 -3.13054 D73 -3.05518 -0.00040 -0.01349 -0.00101 -0.01452 -3.06970 D74 0.01759 -0.00008 -0.00339 -0.00026 -0.00365 0.01394 D75 -0.00058 0.00020 -0.00042 0.01694 0.01651 0.01593 D76 3.13376 0.00013 0.00018 0.00996 0.01012 -3.13931 D77 -3.13372 0.00007 0.00401 0.00028 0.00430 -3.12942 D78 0.00062 0.00000 0.00460 -0.00669 -0.00209 -0.00147 D79 -3.08325 -0.00002 0.00360 -0.00634 -0.00273 -3.08599 D80 0.05856 -0.00004 0.00320 -0.00614 -0.00294 0.05563 D81 0.06601 0.00005 0.00294 0.00106 0.00400 0.07001 D82 -3.07536 0.00004 0.00254 0.00126 0.00380 -3.07156 D83 -3.13987 -0.00000 0.00037 -0.00010 0.00027 -3.13960 D84 0.00532 0.00003 0.00162 -0.00039 0.00123 0.00656 D85 0.00150 0.00002 0.00077 -0.00029 0.00047 0.00197 D86 -3.13649 0.00004 0.00202 -0.00058 0.00144 -3.13506 D87 3.14046 -0.00001 -0.00049 -0.00020 -0.00069 3.13978 D88 0.00007 -0.00001 -0.00086 0.00022 -0.00064 -0.00057 D89 -0.00091 -0.00003 -0.00088 -0.00000 -0.00089 -0.00180 D90 -3.14130 -0.00002 -0.00124 0.00041 -0.00084 3.14104 D91 -0.00093 0.00001 -0.00012 0.00030 0.00017 -0.00076 D92 -3.14119 0.00001 0.00029 0.00007 0.00036 -3.14083 D93 3.13715 -0.00002 -0.00136 0.00058 -0.00078 3.13637 D94 -0.00310 -0.00002 -0.00094 0.00035 -0.00059 -0.00369 D95 -0.00023 -0.00002 -0.00042 -0.00001 -0.00042 -0.00065 D96 3.14136 0.00000 0.00010 -0.00002 0.00007 3.14143 D97 3.14002 -0.00002 -0.00083 0.00022 -0.00060 3.13941 D98 -0.00158 -0.00000 -0.00031 0.00021 -0.00011 -0.00169 D99 0.00081 0.00000 0.00030 -0.00028 0.00002 0.00083 D100 -3.14143 0.00001 0.00029 -0.00004 0.00025 -3.14119 D101 -3.14078 -0.00001 -0.00021 -0.00027 -0.00048 -3.14126 D102 0.00017 -0.00001 -0.00023 -0.00002 -0.00025 -0.00008 D103 -0.00023 0.00002 0.00035 0.00029 0.00064 0.00041 D104 3.14016 0.00001 0.00071 -0.00012 0.00059 3.14075 D105 -3.14118 0.00002 0.00037 0.00004 0.00041 -3.14076 D106 -0.00079 0.00001 0.00073 -0.00037 0.00036 -0.00043 Item Value Threshold Converged? Maximum Force 0.011354 0.000002 NO RMS Force 0.002223 0.000001 NO Maximum Displacement 0.510885 0.000006 NO RMS Displacement 0.081896 0.000004 NO Predicted change in Energy=-7.259730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172544 5.348180 7.721160 2 9 0 -0.334420 7.420760 1.364567 3 9 0 2.880180 10.216030 4.786737 4 8 0 2.672570 5.941814 5.019646 5 1 0 1.724853 5.745653 4.997662 6 7 0 5.247793 6.028954 1.673757 7 7 0 4.979732 8.120109 2.524748 8 7 0 4.760562 7.176915 3.484427 9 7 0 1.863114 7.730987 8.756180 10 7 0 -0.045648 9.127030 16.009377 11 6 0 5.263461 7.378135 1.465428 12 6 0 4.923350 5.944036 2.955307 13 6 0 4.385056 7.554988 4.833616 14 6 0 2.865892 7.343122 5.117534 15 6 0 1.980269 8.129500 4.075520 16 6 0 1.183024 7.419738 3.167945 17 6 0 0.432633 8.125370 2.235128 18 6 0 0.402811 9.524069 2.210889 19 6 0 1.219907 10.221061 3.087911 20 6 0 1.995687 9.526479 3.979377 21 6 0 2.514203 7.856438 6.463991 22 6 0 2.174081 7.131495 7.592354 23 6 0 1.740371 5.500485 9.352933 24 6 0 1.628514 6.847450 9.742560 25 6 0 1.270954 7.318464 11.094742 26 6 0 1.085149 6.420535 12.160106 27 6 0 0.746527 6.882425 13.425333 28 6 0 0.588480 8.261326 13.644895 29 6 0 0.773533 9.168694 12.587031 30 6 0 1.111582 8.696004 11.326713 31 6 0 0.239046 8.742447 14.948234 32 1 0 5.499377 7.825638 0.509937 33 1 0 4.798301 5.041303 3.533620 34 1 0 1.161786 6.337944 3.143086 35 1 0 -0.296878 10.015454 1.536132 36 1 0 2.523390 8.932181 6.594461 37 1 0 1.589511 4.618375 9.958468 38 1 0 1.206761 5.353854 12.014349 39 1 0 0.605854 6.183296 14.241236 40 1 0 0.651871 10.232157 12.757047 41 1 0 1.254531 9.390526 10.508145 42 1 0 4.646671 8.601220 4.965827 43 1 0 4.948016 6.945358 5.542877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.140499 0.000000 3 F 5.727787 5.464287 0.000000 4 O 2.810801 4.958717 4.285588 0.000000 5 H 2.788522 4.499552 4.622071 0.968055 0.000000 6 N 6.818481 5.761408 5.729558 4.223073 4.851774 7 N 6.524307 5.484097 3.730629 4.036394 4.727322 8 N 5.290748 5.523776 3.803691 2.870902 3.681564 9 N 2.616253 7.717600 4.792321 4.221143 4.252897 10 N 9.375214 14.746702 11.648778 11.760463 11.654453 11 C 7.266957 5.598952 4.976422 4.626900 5.259602 12 C 5.534919 5.688173 5.077264 3.054097 3.800125 13 C 4.254775 5.858820 3.057449 2.359988 3.221379 14 C 3.352520 4.932827 2.891925 1.417963 1.966785 15 C 4.589488 3.634469 2.381024 2.481255 2.568718 16 C 5.099242 2.356864 3.649668 2.798536 2.538504 17 C 6.390353 1.357469 4.107561 4.187932 3.868395 18 C 7.136742 2.384047 3.640215 5.086597 4.877533 19 C 6.791132 3.636968 2.375403 4.914650 4.891973 20 C 5.611630 4.086647 1.381896 3.793436 3.924908 21 C 2.826404 5.857354 2.918012 2.403539 2.688607 22 C 1.787961 6.720237 4.228997 2.877961 2.975700 23 C 1.694890 8.473854 6.662257 4.454339 4.362194 24 C 2.574847 8.623953 6.121616 4.920990 4.872094 25 C 4.009481 9.862251 7.125757 6.384863 6.313014 26 C 4.694317 10.934317 8.484956 7.330432 7.222554 27 C 6.076596 12.121070 9.502144 8.674673 8.560083 28 C 6.788690 12.343611 9.356266 9.171612 9.077147 29 C 6.342733 11.411684 8.147359 8.443009 8.379782 30 C 5.033247 10.146996 6.943321 7.057006 7.009819 31 C 8.215233 13.659858 10.602030 10.599171 10.497727 32 H 8.319095 5.909950 5.555644 5.645981 6.221980 33 H 4.952198 6.058996 5.659266 2.745529 3.476436 34 H 4.791661 2.564031 4.549068 2.441488 2.026648 35 H 8.132408 2.600631 4.549765 6.127563 5.856687 36 H 3.773275 6.148436 2.245759 3.382985 3.652587 37 H 2.424478 9.241754 7.729577 5.226516 5.089074 38 H 4.400483 10.957427 8.870144 7.170785 7.046689 39 H 6.757465 12.970121 10.527253 9.453431 9.321339 40 H 7.178150 11.775624 8.275957 9.075111 9.027075 41 H 4.995057 9.487348 6.004890 6.635365 6.623574 42 H 4.929039 6.258900 2.400036 3.312463 4.085621 43 H 3.872872 6.751919 3.942713 2.541362 3.482144 6 7 8 9 10 6 N 0.000000 7 N 2.273537 0.000000 8 N 2.198575 1.363317 0.000000 9 N 8.032041 6.978214 6.040992 0.000000 10 N 15.592581 14.425795 13.556437 7.628969 0.000000 11 C 1.365260 1.324080 2.090396 8.052449 15.581134 12 C 1.324706 2.218976 1.351466 6.797674 14.325890 13 C 3.613558 2.450280 1.450605 4.666656 12.124359 14 C 4.388632 3.434322 2.506878 3.794173 11.414537 15 C 4.566998 3.376649 2.997805 4.699055 12.145631 16 C 4.548541 3.913977 3.599708 5.638065 13.012566 17 C 5.281653 4.556316 4.603399 6.687745 13.818901 18 C 5.998182 4.797688 5.110873 6.941792 13.811482 19 C 5.983098 4.343666 4.686180 6.224424 13.029306 20 C 5.303278 3.605322 3.661961 5.104823 12.208501 21 C 5.810211 4.654674 3.792846 2.386165 9.964017 22 C 6.759667 5.876195 4.854587 1.345579 8.930601 23 C 8.458784 7.998749 6.809650 2.312211 7.787807 24 C 8.881143 8.058978 7.005890 1.344849 6.875486 25 C 10.306941 9.372431 8.373428 2.447386 5.399814 26 C 11.289130 10.530738 9.452416 3.729507 4.839495 27 C 12.613063 11.759024 10.724776 4.875224 3.513272 28 C 13.038436 11.956617 11.037088 5.079909 2.596602 29 C 12.205594 10.956331 10.135136 4.234337 3.519268 30 C 10.835172 9.631658 8.782035 2.846700 4.842758 31 C 14.445149 13.311814 12.422313 6.480908 1.164036 32 H 2.155422 2.101478 3.132775 9.012874 16.512830 33 H 2.153274 3.244963 2.136512 6.566952 13.992910 34 H 4.353143 4.258540 3.711006 5.825741 13.220376 35 H 6.830410 5.693181 6.118076 7.874862 14.502663 36 H 6.329647 4.822410 4.214049 2.559660 9.761074 37 H 9.165653 8.889091 7.649503 3.347941 7.721089 38 H 11.122659 10.580170 9.418738 4.086224 5.636101 39 H 13.398244 12.655360 11.574015 5.836256 3.495189 40 H 12.713329 11.308894 10.592324 4.871334 3.505066 41 H 10.261224 8.900882 8.156282 2.488739 5.658926 42 H 4.220856 2.510232 2.058194 4.782496 12.010592 43 H 3.987450 3.238850 2.079898 4.523179 11.800169 11 12 13 14 15 11 C 0.000000 12 C 2.095723 0.000000 13 C 3.485336 2.532385 0.000000 14 C 4.368918 3.296331 1.559922 0.000000 15 C 4.261043 3.833126 2.586073 1.577501 0.000000 16 C 4.421568 4.026531 3.611892 2.576589 1.401091 17 C 4.948505 5.044146 4.764360 3.852392 2.404628 18 C 5.365321 5.814298 5.158901 4.389975 2.812480 19 C 5.202405 5.659154 4.491503 3.887308 2.434779 20 C 4.649051 4.738547 3.213345 2.611457 1.400368 21 C 5.724756 4.666062 2.499817 1.483283 2.462609 22 C 6.866173 5.520031 3.560673 2.578396 3.660833 23 C 8.840275 7.159448 5.624905 4.754021 5.900878 24 C 9.055682 7.598611 5.674227 4.813280 5.820887 25 C 10.424364 9.026597 6.996804 6.186393 7.101435 26 C 11.521780 9.984345 8.115036 7.322570 8.311578 27 C 12.794051 11.311404 9.354615 8.586238 9.512955 28 C 13.075736 11.765552 9.620370 8.873871 9.670956 29 C 12.126649 10.972215 8.704171 7.968944 8.659212 30 C 10.780530 9.601216 7.360561 6.592557 7.324981 31 C 14.453102 13.175891 10.995678 10.271372 11.028303 32 H 1.081147 3.138801 4.473161 5.328979 5.018948 33 H 3.155087 1.079356 2.859960 3.397258 4.215676 34 H 4.551953 3.786790 3.837780 2.795139 2.179225 35 H 6.154497 6.770619 6.232801 5.474569 3.897526 36 H 6.019139 5.285098 2.909130 2.196299 2.698952 37 H 9.656393 7.868680 6.534743 5.699828 6.862199 38 H 11.481911 9.809566 8.155334 7.367223 8.445563 39 H 13.650722 12.085951 10.230700 9.470740 10.441193 40 H 12.526487 11.519880 9.158857 8.462304 9.030765 41 H 10.094155 9.076557 6.735701 5.987240 6.595116 42 H 3.758878 3.343557 1.086520 2.185635 2.850415 43 H 4.112468 2.774667 1.091615 2.162030 3.516085 16 17 18 19 20 16 C 0.000000 17 C 1.389658 0.000000 18 C 2.439856 1.399227 0.000000 19 C 2.802709 2.395613 1.386584 0.000000 20 C 2.399417 2.729222 2.380086 1.370763 0.000000 21 C 3.581434 4.721075 5.032678 4.320250 3.038290 22 C 4.543201 5.720166 6.149957 5.544896 4.338361 23 C 6.499865 7.698269 8.305847 7.861629 6.719294 24 C 6.614495 7.708745 8.086576 7.472119 6.366026 25 C 7.927932 8.935695 9.194630 8.516866 7.485251 26 C 9.048036 10.091453 10.444349 9.837015 8.797743 27 C 10.280722 11.263398 11.526500 10.873494 9.888251 28 C 10.527499 11.411641 11.505020 10.755890 9.849014 29 C 9.588833 10.409930 10.388843 9.567654 8.701344 30 C 8.258297 9.134743 9.180758 8.379463 7.446790 31 C 11.891840 12.729545 12.762355 11.992316 11.136261 32 H 5.085338 5.360785 5.634970 5.540565 5.215910 33 H 4.342914 5.500601 6.416007 6.311375 5.307556 34 H 1.082288 2.133295 3.405353 3.883945 3.400225 35 H 3.404506 2.143175 1.089184 2.179663 3.385912 36 H 3.978075 4.901632 4.905394 3.956788 2.733189 37 H 7.356907 8.560804 9.246571 8.873063 7.746225 38 H 9.084455 10.193809 10.683860 10.167162 9.088123 39 H 11.157047 12.163400 12.487244 11.877595 10.881832 40 H 10.007133 10.733005 10.572837 9.685813 8.907936 41 H 7.600504 8.409456 8.341926 7.466650 6.572109 42 H 4.077393 5.043933 5.143120 4.230031 2.976055 43 H 4.476662 5.720342 6.197643 5.536775 4.221725 21 22 23 24 25 21 C 0.000000 22 C 1.383629 0.000000 23 C 3.807271 2.438839 0.000000 24 C 3.542812 2.236450 1.406640 0.000000 25 C 4.824825 3.621784 2.561113 1.475839 0.000000 26 C 6.045637 4.749273 3.025893 2.514365 1.405632 27 C 7.248011 6.010290 4.413834 3.787076 2.428335 28 C 7.445651 6.357979 5.231637 4.278894 2.803219 29 C 6.499505 5.573016 4.984970 3.769640 2.428519 30 C 5.130135 4.185932 3.808218 2.488757 1.405996 31 C 8.828574 7.774863 6.638651 5.711451 4.235795 32 H 6.660554 7.854939 9.886103 10.058914 11.409421 33 H 4.661456 5.265811 6.589855 7.201434 8.648596 34 H 3.894004 4.631463 6.292717 6.635547 8.012625 35 H 6.070199 7.148474 9.254064 9.004934 10.054793 36 H 1.083665 2.088127 4.472004 3.880391 4.942186 37 H 4.852986 3.500856 1.080532 2.239846 2.946706 38 H 6.227263 4.863102 2.718341 2.751314 2.170136 39 H 8.180876 6.896815 5.064471 4.661011 3.410483 40 H 6.979604 6.213315 5.929718 4.636509 3.411177 41 H 4.505039 3.801398 4.086927 2.682018 2.153556 42 H 2.710464 3.895181 6.108014 5.916262 7.113686 43 H 2.757166 3.453942 5.185862 5.354065 6.669572 26 27 28 29 30 26 C 0.000000 27 C 1.388815 0.000000 28 C 2.416566 1.405188 0.000000 29 C 2.798526 2.435263 1.405929 0.000000 30 C 2.423427 2.797595 2.415894 1.387845 0.000000 31 C 3.725698 2.456918 1.432576 2.458178 3.725438 32 H 12.537390 13.794444 14.029748 13.038160 11.705252 33 H 9.492420 10.846778 11.416173 10.733050 9.363816 34 H 9.017723 10.305023 10.691869 9.866711 8.516732 35 H 11.300542 12.339273 12.267149 11.134862 9.978987 36 H 6.273221 7.349800 7.341835 6.247306 4.944006 37 H 2.889527 4.225600 5.278531 5.317947 4.327536 38 H 1.083440 2.130544 3.390330 3.881836 3.413483 39 H 2.148746 1.083636 2.161974 3.417178 3.881224 40 H 3.882337 3.417057 2.162515 1.083819 2.148711 41 H 3.402721 3.880544 3.399693 2.145305 1.082982 42 H 8.318502 9.472519 9.587004 8.567729 7.277823 43 H 7.680162 8.932501 9.294084 8.484670 7.157915 31 32 33 34 35 31 C 0.000000 32 H 15.394026 0.000000 33 H 12.836615 4.169735 0.000000 34 H 12.082822 5.287854 3.880468 0.000000 35 H 13.483035 6.280521 7.395471 4.270139 0.000000 36 H 8.662548 6.863117 5.448202 4.527253 5.891866 37 H 6.612827 10.716731 7.194017 7.041967 10.179522 38 H 4.585489 12.525485 9.215184 8.925792 11.566524 39 H 2.680233 14.669439 11.555683 11.113141 13.301129 40 H 2.681597 13.389599 11.367034 10.385237 11.263038 41 H 4.600609 10.974140 8.950868 7.973139 9.126578 42 H 10.913091 4.602563 3.840211 4.537535 6.180739 43 H 10.670738 5.139006 2.772175 4.523658 7.279314 36 37 38 39 40 36 H 0.000000 37 H 5.549558 0.000000 38 H 6.626698 2.216771 0.000000 39 H 8.349041 4.664618 2.451140 0.000000 40 H 6.570387 6.342378 4.965617 4.312564 0.000000 41 H 4.139687 4.815369 4.308787 4.964179 2.475703 42 H 2.696350 7.080660 8.488818 10.402297 8.906262 43 H 3.306373 6.015966 7.642632 9.751746 9.016882 41 42 43 41 H 0.000000 42 H 6.545755 0.000000 43 H 6.653913 1.779234 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097060 0.0577572 0.0545802 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.5735060594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.034827 -0.009361 0.003866 Rot= 0.999999 0.000045 -0.000172 -0.001531 Ang= 0.18 deg. B after Tr= 0.014622 -0.016505 0.008356 Rot= 1.000000 0.000540 -0.000339 -0.000478 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3398. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2869 150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2506 1756. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -1754.74890842 A.U. after 13 cycles NFock= 13 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 -0.000767954 -0.000607665 -0.000523756 2 9 0.000344596 0.000655346 0.000527056 3 9 0.000595897 -0.001298774 0.001213755 4 8 0.001172842 -0.000878090 -0.000330000 5 1 -0.001177989 0.000122961 -0.000388506 6 7 -0.000566046 0.000985036 0.000822702 7 7 -0.000600405 -0.000995256 -0.000522143 8 7 -0.000210053 0.000593383 0.001922645 9 7 -0.000397108 -0.000441710 0.000772651 10 7 0.000149468 0.000043262 -0.000538274 11 6 0.000885650 0.000377870 -0.001260508 12 6 0.000276842 -0.000425579 -0.000428607 13 6 -0.000235498 -0.000163729 -0.000946110 14 6 -0.000151366 0.001164578 -0.000944708 15 6 0.000452550 0.000280630 0.001007916 16 6 -0.000558598 -0.000133582 0.000325894 17 6 -0.000271031 -0.000018017 -0.000463827 18 6 -0.000146263 0.000053695 -0.000268217 19 6 -0.000535280 -0.001512304 -0.000248040 20 6 0.000925619 -0.000300472 -0.000267732 21 6 0.000014331 0.000654946 0.000405890 22 6 0.000920824 0.000651108 -0.000346637 23 6 0.000835552 0.000007888 0.000935760 24 6 -0.000612337 0.000380807 -0.000536575 25 6 0.000052274 -0.000319599 -0.000197137 26 6 -0.000075174 0.000690771 0.000064274 27 6 0.000093062 0.000315060 -0.000523311 28 6 -0.000063703 0.000437536 0.000190993 29 6 0.000112985 -0.000806117 -0.000102910 30 6 0.000002965 -0.000015497 0.000066769 31 6 -0.000244614 -0.000222520 0.000892577 32 1 0.000082066 0.000079178 -0.000254859 33 1 -0.000101871 -0.000246657 0.000031645 34 1 0.000221057 -0.000058987 -0.000425347 35 1 -0.000004745 0.000076987 -0.000025663 36 1 -0.000181786 0.000541683 -0.000304075 37 1 -0.000068235 0.000009481 0.000280063 38 1 0.000089898 -0.000326004 -0.000136075 39 1 -0.000059232 -0.000014443 0.000280488 40 1 -0.000061692 0.000171086 0.000183894 41 1 0.000080617 -0.000056351 -0.000283749 42 1 -0.000217030 0.000759327 -0.000132682 43 1 -0.000001084 -0.000211267 0.000474475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922645 RMS 0.000554642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003929320 RMS 0.000612798 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= -2.81D-04 DEPred=-7.26D-04 R= 3.88D-01 Trust test= 3.88D-01 RLast= 1.71D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00857 0.01019 0.01074 0.01079 Eigenvalues --- 0.01348 0.01409 0.01488 0.01519 0.01606 Eigenvalues --- 0.01649 0.01683 0.01733 0.01759 0.01881 Eigenvalues --- 0.01968 0.02020 0.02021 0.02063 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02135 0.02162 Eigenvalues --- 0.02163 0.02166 0.02172 0.02175 0.02239 Eigenvalues --- 0.02245 0.02260 0.02398 0.02404 0.02450 Eigenvalues --- 0.02490 0.03259 0.04322 0.05463 0.06619 Eigenvalues --- 0.07223 0.07425 0.09485 0.11708 0.12896 Eigenvalues --- 0.15987 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16154 Eigenvalues --- 0.16252 0.17126 0.19511 0.22002 0.22147 Eigenvalues --- 0.22156 0.22981 0.23479 0.23587 0.23674 Eigenvalues --- 0.23844 0.24082 0.24699 0.24972 0.24975 Eigenvalues --- 0.24993 0.24998 0.24999 0.25000 0.25190 Eigenvalues --- 0.25780 0.26380 0.26552 0.27386 0.33140 Eigenvalues --- 0.34343 0.34530 0.34986 0.34995 0.35061 Eigenvalues --- 0.35244 0.35365 0.35392 0.35438 0.35552 Eigenvalues --- 0.35630 0.35811 0.35879 0.35947 0.38371 Eigenvalues --- 0.38804 0.40568 0.41127 0.41163 0.41896 Eigenvalues --- 0.42733 0.43604 0.44410 0.44781 0.44981 Eigenvalues --- 0.45617 0.46078 0.46152 0.46711 0.47696 Eigenvalues --- 0.47865 0.49426 0.50305 0.51024 0.51176 Eigenvalues --- 0.52469 0.53161 0.53391 0.54493 0.55646 Eigenvalues --- 0.58437 0.62108 1.25657 RFO step: Lambda=-1.74425907D-04 EMin= 2.30245288D-03 Quartic linear search produced a step of -0.29430. Iteration 1 RMS(Cart)= 0.02569790 RMS(Int)= 0.00013215 Iteration 2 RMS(Cart)= 0.00023941 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37876 0.00074 0.00278 -0.00146 0.00132 3.38008 R2 3.20288 0.00089 0.00454 -0.00319 0.00135 3.20423 R3 2.56524 -0.00087 -0.00265 0.00194 -0.00071 2.56454 R4 2.61141 0.00044 -0.00472 0.00621 0.00149 2.61290 R5 1.82936 0.00114 0.00084 0.00069 0.00152 1.83088 R6 2.67956 0.00080 0.00277 -0.00250 0.00026 2.67982 R7 2.57997 -0.00031 0.00007 -0.00056 -0.00049 2.57948 R8 2.50333 0.00011 -0.00061 0.00015 -0.00046 2.50288 R9 2.57630 0.00071 0.00095 -0.00070 0.00025 2.57654 R10 2.50215 0.00006 -0.00029 0.00039 0.00009 2.50224 R11 2.55390 0.00034 0.00085 -0.00011 0.00074 2.55464 R12 2.74125 -0.00045 -0.00112 0.00043 -0.00069 2.74056 R13 2.54278 0.00039 -0.00180 0.00272 0.00093 2.54371 R14 2.54140 -0.00057 0.00178 -0.00268 -0.00090 2.54050 R15 2.19971 -0.00051 -0.00011 -0.00019 -0.00030 2.19941 R16 2.04307 0.00028 0.00024 0.00012 0.00036 2.04343 R17 2.03969 0.00024 0.00026 0.00018 0.00043 2.04012 R18 2.94783 -0.00051 -0.00141 0.00090 -0.00051 2.94731 R19 2.05322 0.00066 0.00055 0.00052 0.00108 2.05430 R20 2.06285 0.00043 0.00046 0.00051 0.00096 2.06381 R21 2.98105 -0.00261 0.00025 -0.00669 -0.00645 2.97460 R22 2.80300 0.00095 -0.00043 0.00234 0.00191 2.80491 R23 2.64768 0.00038 -0.00022 0.00104 0.00083 2.64851 R24 2.64631 -0.00271 -0.00024 -0.00355 -0.00380 2.64252 R25 2.62607 0.00037 0.00044 0.00011 0.00055 2.62663 R26 2.04523 0.00006 0.00016 -0.00001 0.00016 2.04538 R27 2.64416 -0.00029 0.00177 -0.00292 -0.00115 2.64301 R28 2.62026 -0.00022 -0.00409 0.00445 0.00036 2.62062 R29 2.05826 0.00005 -0.00032 0.00051 0.00018 2.05844 R30 2.59037 -0.00009 -0.00212 0.00241 0.00028 2.59065 R31 2.61468 0.00044 0.00127 -0.00074 0.00053 2.61521 R32 2.04783 0.00050 0.00019 0.00056 0.00076 2.04859 R33 2.65816 -0.00013 -0.00309 0.00335 0.00026 2.65843 R34 2.04191 0.00016 0.00002 0.00034 0.00037 2.04228 R35 2.78893 -0.00014 0.00018 -0.00047 -0.00029 2.78864 R36 2.65626 -0.00025 -0.00007 -0.00034 -0.00041 2.65585 R37 2.65695 -0.00018 0.00022 -0.00075 -0.00054 2.65641 R38 2.62448 0.00011 -0.00035 0.00077 0.00042 2.62490 R39 2.04740 0.00035 0.00042 0.00029 0.00071 2.04811 R40 2.65542 -0.00019 0.00025 -0.00075 -0.00050 2.65492 R41 2.04778 0.00023 0.00027 0.00020 0.00047 2.04825 R42 2.65682 -0.00016 -0.00009 -0.00022 -0.00031 2.65651 R43 2.70718 0.00029 -0.00011 0.00078 0.00067 2.70784 R44 2.62265 0.00023 -0.00014 0.00074 0.00060 2.62324 R45 2.04812 0.00020 0.00030 0.00008 0.00039 2.04851 R46 2.04654 0.00019 0.00009 0.00038 0.00046 2.04700 A1 1.55074 0.00006 -0.00108 0.00201 0.00090 1.55164 A2 1.91271 -0.00061 -0.00210 -0.00097 -0.00308 1.90964 A3 1.78624 0.00108 0.00196 -0.00096 0.00100 1.78724 A4 1.78231 0.00108 0.00214 -0.00114 0.00100 1.78330 A5 1.91364 -0.00079 -0.00153 0.00066 -0.00087 1.91277 A6 2.11299 0.00014 -0.00034 -0.00003 -0.00037 2.11262 A7 2.25633 0.00064 0.00182 -0.00064 0.00118 2.25751 A8 1.96275 0.00056 -0.00003 0.00190 0.00185 1.96459 A9 2.01444 -0.00115 -0.00231 0.00131 -0.00100 2.01344 A10 2.14886 0.00054 0.00096 -0.00053 0.00043 2.14929 A11 2.11984 0.00062 0.00136 -0.00074 0.00061 2.12045 A12 1.92814 -0.00021 -0.00026 0.00015 -0.00012 1.92802 A13 2.21471 0.00002 0.00031 -0.00105 -0.00074 2.21397 A14 2.14034 0.00020 -0.00005 0.00091 0.00086 2.14120 A15 1.96707 0.00022 0.00071 0.00030 0.00100 1.96807 A16 1.87739 -0.00013 -0.00037 -0.00181 -0.00218 1.87521 A17 1.90208 0.00024 0.00159 0.00080 0.00239 1.90447 A18 1.92104 -0.00036 -0.00101 -0.00198 -0.00299 1.91805 A19 1.88403 -0.00014 -0.00077 0.00120 0.00043 1.88446 A20 1.91189 0.00018 -0.00014 0.00158 0.00144 1.91334 A21 1.82806 0.00031 0.00060 0.00306 0.00368 1.83173 A22 1.95034 0.00021 -0.00052 0.00207 0.00156 1.95191 A23 1.95233 0.00081 0.00162 0.00410 0.00572 1.95805 A24 1.93779 -0.00058 -0.00246 -0.00188 -0.00436 1.93343 A25 1.92743 -0.00017 0.00204 -0.00381 -0.00179 1.92564 A26 1.86920 -0.00058 -0.00124 -0.00349 -0.00476 1.86444 A27 2.08840 0.00307 0.00199 0.00480 0.00679 2.09519 A28 2.13703 -0.00393 -0.00454 -0.00362 -0.00816 2.12887 A29 2.05685 0.00086 0.00238 -0.00120 0.00120 2.05806 A30 2.07699 -0.00066 0.00127 -0.00277 -0.00147 2.07552 A31 2.13222 0.00051 -0.00081 0.00250 0.00168 2.13390 A32 2.07319 0.00014 -0.00066 0.00020 -0.00047 2.07273 A33 2.06240 0.00031 0.00089 -0.00023 0.00065 2.06305 A34 2.08945 -0.00028 0.00036 -0.00161 -0.00126 2.08819 A35 2.13025 -0.00003 -0.00124 0.00171 0.00049 2.13074 A36 2.07027 -0.00038 -0.00519 0.00504 -0.00015 2.07012 A37 2.06622 0.00025 0.00302 -0.00288 0.00014 2.06636 A38 2.14554 0.00013 0.00209 -0.00217 -0.00007 2.14547 A39 2.08305 0.00045 0.01090 -0.01121 -0.00034 2.08271 A40 2.05411 -0.00220 0.00260 -0.00765 -0.00505 2.04906 A41 2.08214 0.00246 0.00585 -0.00068 0.00517 2.08731 A42 2.14588 -0.00025 -0.00841 0.00861 0.00017 2.14605 A43 2.23604 0.00167 0.00139 0.00245 0.00384 2.23988 A44 2.03848 -0.00114 0.00003 -0.00334 -0.00331 2.03517 A45 2.00867 -0.00052 -0.00142 0.00090 -0.00053 2.00814 A46 1.96261 -0.00059 0.00029 -0.00231 -0.00204 1.96056 A47 2.19142 0.00117 0.00007 0.00277 0.00283 2.19425 A48 2.12791 -0.00057 -0.00032 -0.00021 -0.00052 2.12738 A49 1.95304 -0.00020 -0.00036 -0.00032 -0.00071 1.95233 A50 2.09645 0.00035 0.00026 0.00126 0.00152 2.09797 A51 2.23369 -0.00015 0.00007 -0.00091 -0.00084 2.23285 A52 1.99553 0.00018 0.00119 -0.00113 0.00004 1.99557 A53 2.09970 -0.00028 -0.00174 0.00133 -0.00040 2.09930 A54 2.18788 0.00011 0.00057 -0.00016 0.00042 2.18830 A55 2.12066 0.00038 0.00029 0.00111 0.00140 2.12206 A56 2.08440 -0.00017 0.00025 -0.00092 -0.00067 2.08372 A57 2.07813 -0.00021 -0.00054 -0.00019 -0.00073 2.07740 A58 2.10628 0.00014 0.00035 0.00011 0.00046 2.10674 A59 2.10845 -0.00017 -0.00061 -0.00009 -0.00070 2.10775 A60 2.06845 0.00003 0.00026 -0.00001 0.00024 2.06869 A61 2.08993 0.00022 0.00036 0.00032 0.00068 2.09061 A62 2.09788 0.00007 0.00020 0.00041 0.00060 2.09848 A63 2.09538 -0.00029 -0.00056 -0.00073 -0.00128 2.09410 A64 2.09548 -0.00044 -0.00080 -0.00065 -0.00145 2.09403 A65 2.09341 0.00007 0.00019 0.00019 0.00038 2.09380 A66 2.09429 0.00036 0.00061 0.00046 0.00107 2.09536 A67 2.08925 0.00031 0.00057 0.00052 0.00109 2.09034 A68 2.09493 -0.00032 -0.00062 -0.00075 -0.00137 2.09356 A69 2.09901 0.00001 0.00005 0.00023 0.00028 2.09929 A70 2.10730 -0.00002 0.00006 -0.00011 -0.00005 2.10726 A71 2.08135 -0.00023 -0.00075 -0.00037 -0.00112 2.08023 A72 2.09453 0.00025 0.00069 0.00048 0.00116 2.09570 A73 3.13584 0.00050 0.00265 0.01394 0.01660 3.15243 A74 3.14082 0.00004 0.00026 0.00098 0.00125 3.14207 D1 0.00480 -0.00047 -0.00515 -0.01082 -0.01597 -0.01117 D2 3.09317 -0.00030 -0.00436 -0.00561 -0.00997 3.08320 D3 -0.01120 0.00051 0.00552 0.01135 0.01687 0.00567 D4 3.13382 0.00011 0.00061 0.00381 0.00442 3.13823 D5 -2.93370 0.00049 0.00195 0.00921 0.01116 -2.92253 D6 -0.83422 0.00010 -0.00092 0.00994 0.00902 -0.82520 D7 1.26141 0.00007 -0.00175 0.00974 0.00799 1.26939 D8 0.00567 -0.00025 -0.00155 -0.00397 -0.00552 0.00015 D9 3.13658 0.00001 -0.00023 0.00104 0.00082 3.13740 D10 -0.00487 0.00009 0.00036 0.00110 0.00146 -0.00342 D11 3.13863 0.00003 -0.00029 0.00027 -0.00002 3.13861 D12 0.00065 -0.00022 -0.00166 -0.00399 -0.00565 -0.00500 D13 -3.12019 -0.00015 0.00008 -0.00331 -0.00323 -3.12341 D14 -0.00399 0.00030 0.00202 0.00500 0.00702 0.00302 D15 -3.13510 0.00004 0.00072 0.00007 0.00079 -3.13431 D16 0.00286 0.00008 0.00084 0.00187 0.00271 0.00556 D17 -3.14055 0.00014 0.00145 0.00266 0.00411 -3.13644 D18 3.12148 -0.00000 -0.00114 0.00113 -0.00000 3.12148 D19 -0.02193 0.00005 -0.00052 0.00192 0.00139 -0.02053 D20 1.79992 -0.00028 -0.00093 -0.00593 -0.00685 1.79307 D21 -0.32077 0.00012 0.00015 -0.00239 -0.00224 -0.32302 D22 -2.39217 -0.00015 -0.00035 -0.00369 -0.00404 -2.39621 D23 -1.31642 -0.00018 0.00126 -0.00512 -0.00386 -1.32028 D24 2.84607 0.00022 0.00233 -0.00158 0.00075 2.84682 D25 0.77467 -0.00005 0.00183 -0.00288 -0.00105 0.77362 D26 0.00328 0.00030 0.00330 0.00720 0.01049 0.01377 D27 -3.08730 0.00007 0.00253 0.00210 0.00463 -3.08267 D28 -0.01216 0.00009 0.00098 0.00159 0.00256 -0.00960 D29 -3.14086 -0.00006 -0.00104 -0.00199 -0.00303 3.13929 D30 1.12498 -0.00009 0.00116 0.00428 0.00544 1.13042 D31 -0.98283 -0.00023 0.00273 0.00096 0.00369 -0.97915 D32 -3.05352 0.00097 0.00454 0.00895 0.01348 -3.04005 D33 -3.06248 -0.00036 0.00046 0.00079 0.00126 -3.06122 D34 1.11290 -0.00049 0.00203 -0.00253 -0.00049 1.11241 D35 -0.95779 0.00070 0.00384 0.00546 0.00929 -0.94850 D36 -0.97651 -0.00043 -0.00076 0.00229 0.00153 -0.97498 D37 -3.08433 -0.00056 0.00081 -0.00103 -0.00022 -3.08454 D38 1.12817 0.00063 0.00262 0.00696 0.00957 1.13774 D39 -0.04756 0.00017 0.01476 0.00232 0.01707 -0.03048 D40 3.14050 0.00026 0.01856 0.00270 0.02127 -3.12141 D41 1.98643 0.00033 0.01363 0.00623 0.01985 2.00628 D42 -1.10869 0.00042 0.01743 0.00662 0.02405 -1.08464 D43 -2.19128 -0.00058 0.01391 -0.00172 0.01219 -2.17910 D44 0.99678 -0.00049 0.01771 -0.00133 0.01639 1.01316 D45 0.12127 0.00025 0.00412 0.00305 0.00717 0.12844 D46 -3.02325 0.00030 0.00463 0.00595 0.01058 -3.01267 D47 -1.90738 -0.00053 0.00105 -0.00084 0.00022 -1.90716 D48 1.23129 -0.00048 0.00157 0.00205 0.00363 1.23492 D49 2.26377 0.00063 0.00364 0.00583 0.00946 2.27323 D50 -0.88075 0.00068 0.00415 0.00873 0.01287 -0.86788 D51 -3.11520 0.00014 0.00128 0.00231 0.00360 -3.11159 D52 -0.01678 -0.00008 -0.00334 0.00050 -0.00284 -0.01962 D53 -0.01796 -0.00007 -0.00258 0.00187 -0.00068 -0.01864 D54 3.08046 -0.00029 -0.00721 0.00006 -0.00713 3.07334 D55 0.06238 -0.00031 -0.00116 -0.00803 -0.00917 0.05322 D56 -3.12891 0.00007 -0.00013 -0.00141 -0.00152 -3.13043 D57 -3.03354 -0.00028 0.00259 -0.00780 -0.00520 -3.03874 D58 0.05835 0.00010 0.00361 -0.00118 0.00244 0.06079 D59 -3.14084 0.00001 -0.00114 0.00347 0.00234 -3.13850 D60 -0.04950 0.00000 -0.00067 0.00025 -0.00040 -0.04990 D61 0.04245 0.00021 0.00333 0.00516 0.00850 0.05095 D62 3.13379 0.00021 0.00381 0.00194 0.00576 3.13956 D63 -3.11436 -0.00000 0.00282 -0.00577 -0.00294 -3.11730 D64 0.07738 0.00001 0.00436 -0.00553 -0.00117 0.07622 D65 0.07824 -0.00001 0.00232 -0.00254 -0.00022 0.07802 D66 -3.01320 -0.00001 0.00387 -0.00231 0.00155 -3.01164 D67 -0.03786 0.00003 -0.00121 0.00310 0.00188 -0.03598 D68 3.05116 0.00003 -0.00281 0.00285 0.00003 3.05119 D69 3.06112 0.00018 -0.00078 0.00522 0.00446 3.06558 D70 -0.03001 -0.00008 -0.00173 -0.00132 -0.00306 -0.03307 D71 0.06901 -0.00006 -0.00066 -0.00072 -0.00138 0.06763 D72 -3.13054 0.00014 0.00022 0.00490 0.00512 -3.12542 D73 -3.06970 -0.00011 -0.00117 -0.00357 -0.00475 -3.07444 D74 0.01394 0.00009 -0.00029 0.00205 0.00176 0.01570 D75 0.01593 -0.00047 -0.00503 -0.01010 -0.01512 0.00081 D76 -3.13931 -0.00031 -0.00291 -0.00629 -0.00920 3.13468 D77 -3.12942 -0.00003 0.00035 -0.00182 -0.00147 -3.13088 D78 -0.00147 0.00013 0.00247 0.00199 0.00446 0.00298 D79 -3.08599 0.00009 0.00226 0.00104 0.00330 -3.08269 D80 0.05563 0.00008 0.00216 0.00070 0.00286 0.05848 D81 0.07001 -0.00008 0.00001 -0.00296 -0.00295 0.06706 D82 -3.07156 -0.00009 -0.00009 -0.00330 -0.00340 -3.07496 D83 -3.13960 0.00000 0.00007 -0.00001 0.00006 -3.13954 D84 0.00656 0.00001 0.00029 0.00001 0.00030 0.00685 D85 0.00197 0.00002 0.00017 0.00033 0.00050 0.00247 D86 -3.13506 0.00002 0.00039 0.00035 0.00074 -3.13432 D87 3.13978 0.00000 0.00000 -0.00003 -0.00003 3.13974 D88 -0.00057 0.00000 -0.00016 0.00018 0.00003 -0.00054 D89 -0.00180 -0.00001 -0.00010 -0.00037 -0.00046 -0.00226 D90 3.14104 -0.00001 -0.00026 -0.00015 -0.00041 3.14064 D91 -0.00076 -0.00001 -0.00010 -0.00004 -0.00014 -0.00090 D92 -3.14083 -0.00000 0.00001 -0.00003 -0.00002 -3.14084 D93 3.13637 -0.00001 -0.00032 -0.00005 -0.00037 3.13600 D94 -0.00369 -0.00001 -0.00021 -0.00005 -0.00026 -0.00395 D95 -0.00065 -0.00001 -0.00004 -0.00022 -0.00027 -0.00092 D96 3.14143 -0.00000 0.00002 -0.00013 -0.00011 3.14132 D97 3.13941 -0.00001 -0.00016 -0.00023 -0.00038 3.13903 D98 -0.00169 -0.00001 -0.00009 -0.00013 -0.00023 -0.00191 D99 0.00083 0.00001 0.00012 0.00018 0.00030 0.00113 D100 -3.14119 0.00000 0.00004 0.00010 0.00014 -3.14105 D101 -3.14126 0.00001 0.00006 0.00009 0.00015 -3.14111 D102 -0.00008 0.00000 -0.00002 0.00000 -0.00002 -0.00010 D103 0.00041 -0.00000 -0.00005 0.00011 0.00007 0.00048 D104 3.14075 -0.00000 0.00011 -0.00011 0.00001 3.14076 D105 -3.14076 0.00001 0.00003 0.00020 0.00023 -3.14053 D106 -0.00043 0.00001 0.00019 -0.00002 0.00017 -0.00026 Item Value Threshold Converged? Maximum Force 0.003929 0.000002 NO RMS Force 0.000613 0.000001 NO Maximum Displacement 0.091525 0.000006 NO RMS Displacement 0.025693 0.000004 NO Predicted change in Energy=-1.416129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174440 5.325526 7.734220 2 9 0 -0.360590 7.454448 1.379281 3 9 0 2.923123 10.171426 4.799148 4 8 0 2.670311 5.917510 5.007028 5 1 0 1.721502 5.724261 4.973737 6 7 0 5.252848 6.060701 1.653454 7 7 0 4.966249 8.137434 2.530913 8 7 0 4.757968 7.180577 3.479613 9 7 0 1.852945 7.712507 8.753956 10 7 0 -0.056377 9.174617 15.990761 11 6 0 5.260287 7.412290 1.462723 12 6 0 4.929885 5.955879 2.933655 13 6 0 4.380564 7.539096 4.833211 14 6 0 2.862534 7.318373 5.114944 15 6 0 1.981342 8.111735 4.079649 16 6 0 1.166822 7.417976 3.174363 17 6 0 0.425985 8.140652 2.246535 18 6 0 0.422380 9.539112 2.225804 19 6 0 1.256124 10.218343 3.101392 20 6 0 2.023755 9.506335 3.986369 21 6 0 2.508253 7.830637 6.462238 22 6 0 2.171664 7.108673 7.593908 23 6 0 1.759850 5.486213 9.370488 24 6 0 1.628681 6.835147 9.747580 25 6 0 1.268981 7.314230 11.096187 26 6 0 1.097049 6.425716 12.171440 27 6 0 0.756002 6.896449 13.432996 28 6 0 0.581408 8.275062 13.639752 29 6 0 0.753069 9.172823 12.571699 30 6 0 1.093670 8.691709 11.314914 31 6 0 0.229246 8.764919 14.939487 32 1 0 5.492151 7.874071 0.512834 33 1 0 4.811010 5.043769 3.498837 34 1 0 1.128728 6.336738 3.142736 35 1 0 -0.271818 10.045441 1.556286 36 1 0 2.509514 8.907375 6.588057 37 1 0 1.620943 4.608082 9.984947 38 1 0 1.231841 5.358873 12.036049 39 1 0 0.625993 6.204406 14.257000 40 1 0 0.618743 10.236504 12.731841 41 1 0 1.226416 9.378972 10.488218 42 1 0 4.634854 8.586359 4.975829 43 1 0 4.946656 6.925034 5.536917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165469 0.000000 3 F 5.714711 5.464452 0.000000 4 O 2.834416 4.970823 4.266489 0.000000 5 H 2.825670 4.499864 4.609951 0.968861 0.000000 6 N 6.855129 5.790370 5.676360 4.235146 4.858794 7 N 6.540293 5.492534 3.668293 4.041106 4.724318 8 N 5.312016 5.539498 3.748734 2.878653 3.684208 9 N 2.615511 7.704035 4.778291 4.234332 4.273225 10 N 9.378833 14.715532 11.624253 11.776500 11.680780 11 C 7.294430 5.621654 4.920050 4.637288 5.263047 12 C 5.570929 5.714097 5.027722 3.066924 3.809108 13 C 4.264121 5.866458 3.009062 2.363200 3.222418 14 C 3.362368 4.935810 2.871116 1.418102 1.965473 15 C 4.599580 3.634372 2.376333 2.479785 2.562605 16 C 5.117220 2.357252 3.647740 2.805448 2.532605 17 C 6.410673 1.357094 4.107989 4.195198 3.867163 18 C 7.153089 2.382324 3.643575 5.089637 4.877699 19 C 6.800446 3.635732 2.379803 4.912081 4.890708 20 C 5.616784 4.085615 1.382686 3.786746 3.920502 21 C 2.829302 5.848780 2.901255 2.409139 2.696559 22 C 1.788661 6.719632 4.213767 2.891275 2.997422 23 C 1.695605 8.498801 6.648427 4.478252 4.403357 24 C 2.574961 8.623755 6.106826 4.939623 4.902270 25 C 4.009691 9.853600 7.110026 6.402532 6.341701 26 C 4.696818 10.938633 8.468505 7.352702 7.258712 27 C 6.079129 12.118176 9.485000 8.695967 8.594491 28 C 6.790642 12.323957 9.340027 9.189423 9.105285 29 C 6.342176 11.378193 8.131353 8.455598 8.399969 30 C 5.031960 10.117435 6.927602 7.069045 7.029256 31 C 8.217607 13.636144 10.585920 10.616980 10.525616 32 H 8.345700 5.931389 5.500021 5.655854 6.224076 33 H 4.996935 6.086816 5.616742 2.760553 3.490481 34 H 4.816409 2.564589 4.546249 2.455161 2.019672 35 H 8.150377 2.598549 4.554083 6.132174 5.858745 36 H 3.775660 6.122078 2.229146 3.385971 3.655024 37 H 2.426284 9.278241 7.716151 5.253137 5.134996 38 H 4.404013 10.976975 8.854030 7.196416 7.088690 39 H 6.761418 12.975808 10.510234 9.477528 9.360002 40 H 7.177334 11.729431 8.260874 9.084899 9.042378 41 H 4.991360 9.444317 5.989351 6.641536 6.634118 42 H 4.929035 6.258661 2.339588 3.314084 4.084021 43 H 3.882235 6.762623 3.895901 2.545120 3.487211 6 7 8 9 10 6 N 0.000000 7 N 2.272640 0.000000 8 N 2.198610 1.363448 0.000000 9 N 8.043937 6.971333 6.044898 0.000000 10 N 15.602650 14.403820 13.552967 7.625918 0.000000 11 C 1.365000 1.324130 2.091378 8.053706 15.570375 12 C 1.324465 2.218718 1.351855 6.813898 14.342632 13 C 3.613501 2.449820 1.450241 4.668100 12.118262 14 C 4.390587 3.431282 2.507183 3.796974 11.412671 15 C 4.560254 3.362873 2.989440 4.693081 12.130811 16 C 4.566286 3.920114 3.611906 5.629331 12.993923 17 C 5.289286 4.549162 4.605248 6.675781 13.791501 18 C 5.979996 4.764928 5.092352 6.928186 13.778102 19 C 5.946117 4.291929 4.651235 6.211834 12.997994 20 C 5.267060 3.556756 3.625172 5.096751 12.187797 21 C 5.812906 4.646632 3.792077 2.386494 9.958733 22 C 6.773547 5.873839 4.860202 1.346071 8.929693 23 C 8.490211 8.005608 6.823634 2.311962 7.793010 24 C 8.902203 8.057021 7.014211 1.344375 6.876762 25 C 10.325102 9.365436 8.378729 2.446567 5.401339 26 C 11.315119 10.528079 9.461500 3.729130 4.845004 27 C 12.636364 11.752516 10.731555 4.874695 3.520251 28 C 13.053623 11.943705 11.039473 5.079791 2.596769 29 C 12.212346 10.938022 10.132832 4.232897 3.513572 30 C 10.842729 9.615756 8.780805 2.844968 4.839354 31 C 14.459185 13.296828 12.423693 6.481108 1.163877 32 H 2.155594 2.102040 3.133965 9.010328 16.493750 33 H 2.152861 3.245264 2.137552 6.594588 14.028668 34 H 4.393464 4.282919 3.741247 5.822630 13.210972 35 H 6.812454 5.659305 6.099622 7.858985 14.462324 36 H 6.322953 4.805078 4.207113 2.559279 9.750182 37 H 9.204054 8.900001 7.666682 3.347629 7.728935 38 H 11.156134 10.583658 9.432113 4.086258 5.644391 39 H 13.426757 12.652096 11.583531 5.836375 3.506238 40 H 12.713887 11.285648 10.586577 4.870050 3.493415 41 H 10.260416 8.879554 8.150174 2.485419 5.653786 42 H 4.218891 2.507782 2.056707 4.772512 11.986760 43 H 3.990252 3.241351 2.081683 4.532163 11.805669 11 12 13 14 15 11 C 0.000000 12 C 2.096173 0.000000 13 C 3.485711 2.533110 0.000000 14 C 4.369984 3.299751 1.559649 0.000000 15 C 4.253118 3.828175 2.579154 1.574090 0.000000 16 C 4.436913 4.044293 3.618644 2.578995 1.401530 17 C 4.951298 5.052770 4.763555 3.852361 2.404221 18 C 5.339570 5.801570 5.144498 4.385563 2.811496 19 C 5.156791 5.629676 4.465387 3.878759 2.433254 20 C 4.607489 4.707392 3.184607 2.600848 1.398359 21 C 5.722224 4.672250 2.498854 1.484294 2.456294 22 C 6.871914 5.536667 3.561734 2.581964 3.659559 23 C 8.859773 7.190447 5.627553 4.762602 5.910618 24 C 9.064243 7.622377 5.676215 4.818424 5.820608 25 C 10.428028 9.048440 6.996955 6.189887 7.097554 26 C 11.531803 10.012395 8.116075 7.328567 8.312743 27 C 12.800082 11.337642 9.354503 8.591011 9.511228 28 C 13.073497 11.785940 9.619272 8.876437 9.663439 29 C 12.117089 10.985738 8.701263 7.968188 8.645778 30 C 10.773267 9.614927 7.358305 6.592007 7.312550 31 C 14.448672 13.195708 10.994220 10.273672 11.019644 32 H 1.081338 3.139423 4.473644 5.329456 5.010433 33 H 3.155551 1.079586 2.862253 3.403261 4.213879 34 H 4.587923 3.825906 3.857176 2.803444 2.180681 35 H 6.127514 6.758652 6.218092 5.470385 3.896577 36 H 6.005920 5.284333 2.907318 2.195361 2.684048 37 H 9.681772 7.904832 6.538098 5.710004 6.875901 38 H 11.499570 9.843044 8.157738 7.375669 8.452473 39 H 13.661229 12.116245 10.231617 9.477353 10.442861 40 H 12.510521 11.528840 9.155090 8.459740 9.012866 41 H 10.079658 9.083208 6.731485 5.982894 6.576135 42 H 3.756530 3.343194 1.087089 2.183634 2.840692 43 H 4.115196 2.777862 1.092123 2.162485 3.510694 16 17 18 19 20 16 C 0.000000 17 C 1.389952 0.000000 18 C 2.439913 1.398618 0.000000 19 C 2.802741 2.395144 1.386773 0.000000 20 C 2.398943 2.728549 2.380140 1.370911 0.000000 21 C 3.574891 4.712123 5.021666 4.308625 3.028635 22 C 4.542879 5.718984 6.146834 5.539942 4.334166 23 C 6.517312 7.718547 8.322339 7.870728 6.724564 24 C 6.615147 7.708210 8.083545 7.467036 6.362615 25 C 7.923162 8.928044 9.184255 8.505927 7.478270 26 C 9.051896 10.094309 10.443375 9.832349 8.794565 27 C 10.280093 11.260278 11.519380 10.864029 9.882179 28 C 10.516733 11.395070 11.484830 10.737253 9.837896 29 C 9.568731 10.381782 10.357658 9.541116 8.685262 30 C 8.239922 9.109609 9.153177 8.355773 7.432109 31 C 11.879033 12.709817 12.738697 11.971107 11.123882 32 H 5.099042 5.361233 5.604392 5.490006 5.172959 33 H 4.361450 5.512475 6.410054 6.290579 5.284030 34 H 1.082371 2.133337 3.405127 3.883915 3.399872 35 H 3.404619 2.142800 1.089281 2.179875 3.386088 36 H 3.959095 4.876246 4.876932 3.930198 2.713576 37 H 7.381448 8.590110 9.271241 8.887713 7.754874 38 H 9.098000 10.208932 10.694416 10.170700 9.089880 39 H 11.161993 12.167182 12.486449 11.872503 10.878526 40 H 9.979473 10.694457 10.530989 9.651535 8.887659 41 H 7.572419 8.372543 8.302988 7.434421 6.551794 42 H 4.078926 5.036097 5.120089 4.194365 2.939936 43 H 4.484618 5.721958 6.185947 5.513410 4.196506 21 22 23 24 25 21 C 0.000000 22 C 1.383908 0.000000 23 C 3.809771 2.440944 0.000000 24 C 3.543743 2.237844 1.406779 0.000000 25 C 4.824517 3.622575 2.561374 1.475686 0.000000 26 C 6.046510 4.751318 3.027755 2.515028 1.405413 27 C 7.248073 6.011995 4.415931 3.787825 2.428654 28 C 7.444928 6.359371 5.233834 4.280087 2.804581 29 C 6.496742 5.572390 4.985224 3.769228 2.428512 30 C 5.127471 4.184968 3.807859 2.487890 1.405711 31 C 8.827825 7.776481 6.641265 5.712997 4.237511 32 H 6.655895 7.858312 9.904038 10.064109 11.408591 33 H 4.674512 5.291464 6.631864 7.237613 8.684509 34 H 3.892803 4.636435 6.317168 6.642464 8.014521 35 H 6.058260 7.144794 9.272324 9.000843 10.042076 36 H 1.084065 2.088350 4.473061 3.879766 4.939664 37 H 4.856095 3.503329 1.080726 2.239692 2.946518 38 H 6.229463 4.865972 2.720335 2.752083 2.169825 39 H 8.182044 6.899535 5.067487 4.662412 3.411140 40 H 6.976129 6.212346 5.930100 4.636273 3.411431 41 H 4.499885 3.797997 4.085027 2.679815 2.152812 42 H 2.702398 3.886541 6.098326 5.905372 7.099732 43 H 2.760823 3.459121 5.188662 5.361597 6.676994 26 27 28 29 30 26 C 0.000000 27 C 1.389038 0.000000 28 C 2.417004 1.404922 0.000000 29 C 2.797343 2.433869 1.405766 0.000000 30 C 2.422472 2.797007 2.416791 1.388161 0.000000 31 C 3.726532 2.457268 1.432930 2.459104 3.726944 32 H 12.543434 13.795558 14.021133 13.021593 11.691882 33 H 9.535057 10.888665 11.452901 10.762565 9.392398 34 H 9.029198 10.312209 10.688499 9.853418 8.504799 35 H 11.298570 12.329996 12.242238 11.097350 9.946254 36 H 6.271192 7.346551 7.337835 6.241758 4.939059 37 H 2.891195 4.227740 5.280623 5.318022 4.326989 38 H 1.083814 2.131202 3.391031 3.881026 3.412759 39 H 2.149519 1.083886 2.161157 3.415829 3.880885 40 H 3.881358 3.415615 2.161701 1.084023 2.149333 41 H 3.401719 3.880197 3.401002 2.146497 1.083226 42 H 8.304291 9.456477 9.570313 8.550406 7.261892 43 H 7.686721 8.939265 9.302360 8.492755 7.166023 31 32 33 34 35 31 C 0.000000 32 H 15.382460 0.000000 33 H 12.873538 4.170224 0.000000 34 H 12.077601 5.321581 3.918900 0.000000 35 H 13.453656 6.247158 7.390897 4.269992 0.000000 36 H 8.658308 6.846325 5.455970 4.514973 5.860863 37 H 6.615404 10.741222 7.241269 7.074347 10.207337 38 H 4.586534 12.540372 9.262490 8.947507 11.578011 39 H 2.679444 14.675468 11.601703 11.126416 13.299163 40 H 2.681598 13.365453 11.392453 10.364324 11.212611 41 H 4.602738 10.953059 8.971886 7.951153 9.081206 42 H 10.895675 4.600069 3.842197 4.551257 6.156104 43 H 10.679300 5.141949 2.776928 4.544752 7.267381 36 37 38 39 40 36 H 0.000000 37 H 5.550886 0.000000 38 H 6.626080 2.218582 0.000000 39 H 8.346639 4.667827 2.452468 0.000000 40 H 6.564122 6.342631 4.965008 4.310914 0.000000 41 H 4.132796 4.813556 4.307785 4.964080 2.477594 42 H 2.686894 7.071181 8.476076 10.386761 8.888636 43 H 3.312737 6.017774 7.647969 9.758447 9.025719 41 42 43 41 H 0.000000 42 H 6.529327 0.000000 43 H 6.661635 1.781022 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3093580 0.0577881 0.0546111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0871962788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.024351 0.007844 -0.001196 Rot= 1.000000 -0.000087 0.000105 0.000981 Ang= -0.11 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2869 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2610 1224. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74903450 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000504295 -0.000412755 -0.000596567 2 9 0.000366121 0.000346784 0.000321038 3 9 -0.000034657 -0.000060932 0.000342162 4 8 0.000303674 -0.000513663 0.000384935 5 1 -0.000292368 0.000030621 0.000005495 6 7 0.000021122 0.000565864 0.000623096 7 7 0.000430938 -0.000687398 -0.000240280 8 7 -0.000499666 -0.000049852 0.001222303 9 7 0.000129198 0.000021350 0.000282274 10 7 0.000021642 -0.000452839 -0.000007086 11 6 -0.000160349 0.000415291 -0.001094074 12 6 0.000104814 -0.000279418 -0.000178907 13 6 0.000180803 0.000009777 -0.000430330 14 6 0.000376114 0.000840614 -0.000764810 15 6 -0.000072983 -0.000640364 0.000222404 16 6 -0.000090656 0.000096469 0.000204913 17 6 -0.000343927 -0.000436900 -0.000102304 18 6 0.000043613 0.000614573 0.000022922 19 6 -0.000005650 -0.001007416 -0.000061450 20 6 -0.000068865 0.000623626 -0.000274246 21 6 -0.000398551 0.000119449 0.000494088 22 6 -0.000404144 0.000318449 -0.000010695 23 6 -0.000421519 0.000160088 0.000258672 24 6 0.000325540 -0.000006194 -0.000466904 25 6 0.000056318 -0.000232774 -0.000009346 26 6 -0.000075111 0.000185555 0.000153297 27 6 0.000104693 -0.000053103 -0.000423092 28 6 -0.000058714 -0.000311080 0.000324399 29 6 0.000048792 -0.000186104 -0.000167093 30 6 -0.000094991 0.000280448 0.000236780 31 6 0.000003594 0.000885238 -0.000163807 32 1 0.000051252 0.000040764 -0.000104746 33 1 -0.000037872 -0.000076817 0.000060504 34 1 0.000066276 -0.000077643 -0.000221849 35 1 0.000053310 0.000044131 0.000018903 36 1 0.000047531 0.000072411 -0.000020262 37 1 -0.000047312 0.000037738 0.000062143 38 1 0.000016808 -0.000114716 -0.000045882 39 1 -0.000010213 -0.000037509 0.000059505 40 1 -0.000016873 0.000083111 0.000044919 41 1 0.000022125 -0.000033509 -0.000031148 42 1 -0.000075268 -0.000001437 0.000010077 43 1 -0.000068887 -0.000119927 0.000060051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222303 RMS 0.000331605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921410 RMS 0.000213453 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.26D-04 DEPred=-1.42D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 4.2426D-01 2.2827D-01 Trust test= 8.90D-01 RLast= 7.61D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00805 0.01017 0.01068 0.01079 Eigenvalues --- 0.01332 0.01382 0.01472 0.01497 0.01607 Eigenvalues --- 0.01649 0.01732 0.01758 0.01815 0.01959 Eigenvalues --- 0.02019 0.02021 0.02030 0.02085 0.02089 Eigenvalues --- 0.02093 0.02125 0.02129 0.02129 0.02161 Eigenvalues --- 0.02162 0.02165 0.02167 0.02232 0.02242 Eigenvalues --- 0.02254 0.02315 0.02404 0.02437 0.02450 Eigenvalues --- 0.02557 0.03453 0.04421 0.05458 0.06651 Eigenvalues --- 0.07266 0.08007 0.09469 0.12268 0.12963 Eigenvalues --- 0.15978 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16056 Eigenvalues --- 0.16196 0.17014 0.19484 0.22001 0.22075 Eigenvalues --- 0.22862 0.22966 0.23481 0.23566 0.23692 Eigenvalues --- 0.23810 0.23966 0.24701 0.24960 0.24974 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25326 Eigenvalues --- 0.26022 0.26371 0.27192 0.28034 0.33219 Eigenvalues --- 0.33932 0.34353 0.34703 0.34991 0.35001 Eigenvalues --- 0.35128 0.35345 0.35385 0.35401 0.35539 Eigenvalues --- 0.35621 0.35806 0.35875 0.35934 0.36719 Eigenvalues --- 0.38672 0.40555 0.41132 0.41404 0.41891 Eigenvalues --- 0.42695 0.43512 0.43963 0.44776 0.44945 Eigenvalues --- 0.45501 0.45786 0.46084 0.46150 0.47672 Eigenvalues --- 0.48015 0.48588 0.50249 0.50387 0.51343 Eigenvalues --- 0.52465 0.52864 0.53195 0.54621 0.55191 Eigenvalues --- 0.58336 0.61902 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.91637499D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86169 0.13831 Iteration 1 RMS(Cart)= 0.00835148 RMS(Int)= 0.00009513 Iteration 2 RMS(Cart)= 0.00009885 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38008 0.00024 -0.00018 0.00112 0.00093 3.38101 R2 3.20423 0.00034 -0.00019 0.00102 0.00083 3.20506 R3 2.56454 -0.00059 0.00010 -0.00089 -0.00079 2.56375 R4 2.61290 0.00015 -0.00021 0.00126 0.00106 2.61395 R5 1.83088 0.00028 -0.00021 0.00101 0.00080 1.83168 R6 2.67982 0.00045 -0.00004 0.00069 0.00065 2.68048 R7 2.57948 -0.00009 0.00007 -0.00035 -0.00028 2.57920 R8 2.50288 0.00014 0.00006 0.00002 0.00008 2.50296 R9 2.57654 0.00051 -0.00003 0.00079 0.00075 2.57730 R10 2.50224 -0.00001 -0.00001 0.00006 0.00004 2.50229 R11 2.55464 0.00009 -0.00010 0.00038 0.00028 2.55491 R12 2.74056 -0.00028 0.00010 -0.00075 -0.00065 2.73991 R13 2.54371 -0.00017 -0.00013 0.00029 0.00016 2.54387 R14 2.54050 -0.00040 0.00012 -0.00107 -0.00094 2.53956 R15 2.19941 -0.00017 0.00004 -0.00022 -0.00018 2.19923 R16 2.04343 0.00012 -0.00005 0.00038 0.00033 2.04377 R17 2.04012 0.00010 -0.00006 0.00037 0.00031 2.04043 R18 2.94731 -0.00006 0.00007 -0.00031 -0.00024 2.94707 R19 2.05430 -0.00002 -0.00015 0.00046 0.00032 2.05462 R20 2.06381 0.00007 -0.00013 0.00052 0.00039 2.06420 R21 2.97460 -0.00052 0.00089 -0.00394 -0.00304 2.97155 R22 2.80491 0.00015 -0.00026 0.00132 0.00106 2.80597 R23 2.64851 0.00001 -0.00011 0.00039 0.00027 2.64878 R24 2.64252 0.00002 0.00053 -0.00132 -0.00080 2.64172 R25 2.62663 0.00007 -0.00008 0.00036 0.00028 2.62691 R26 2.04538 0.00008 -0.00002 0.00025 0.00023 2.04561 R27 2.64301 0.00017 0.00016 -0.00034 -0.00018 2.64282 R28 2.62062 -0.00051 -0.00005 -0.00032 -0.00037 2.62025 R29 2.05844 -0.00003 -0.00003 0.00005 0.00003 2.05847 R30 2.59065 -0.00049 -0.00004 -0.00043 -0.00047 2.59017 R31 2.61521 -0.00050 -0.00007 -0.00065 -0.00073 2.61448 R32 2.04859 0.00007 -0.00010 0.00025 0.00015 2.04874 R33 2.65843 -0.00008 -0.00004 0.00020 0.00016 2.65859 R34 2.04228 0.00001 -0.00005 0.00017 0.00012 2.04240 R35 2.78864 -0.00003 0.00004 -0.00018 -0.00014 2.78850 R36 2.65585 -0.00011 0.00006 -0.00034 -0.00029 2.65556 R37 2.65641 0.00018 0.00007 0.00007 0.00014 2.65655 R38 2.62490 -0.00018 -0.00006 -0.00009 -0.00014 2.62476 R39 2.04811 0.00012 -0.00010 0.00052 0.00042 2.04853 R40 2.65492 0.00012 0.00007 -0.00003 0.00004 2.65496 R41 2.04825 0.00007 -0.00007 0.00032 0.00026 2.04851 R42 2.65651 -0.00004 0.00004 -0.00018 -0.00014 2.65637 R43 2.70784 -0.00001 -0.00009 0.00026 0.00017 2.70802 R44 2.62324 -0.00017 -0.00008 0.00001 -0.00008 2.62317 R45 2.04851 0.00009 -0.00005 0.00033 0.00028 2.04878 R46 2.04700 0.00001 -0.00006 0.00020 0.00013 2.04713 A1 1.55164 -0.00039 -0.00012 -0.00051 -0.00063 1.55101 A2 1.90964 -0.00016 0.00043 -0.00196 -0.00153 1.90811 A3 1.78724 0.00069 -0.00014 0.00235 0.00221 1.78945 A4 1.78330 0.00073 -0.00014 0.00262 0.00248 1.78579 A5 1.91277 -0.00049 0.00012 -0.00158 -0.00146 1.91130 A6 2.11262 0.00022 0.00005 0.00044 0.00049 2.11311 A7 2.25751 0.00027 -0.00016 0.00115 0.00098 2.25850 A8 1.96459 -0.00026 -0.00026 -0.00009 -0.00034 1.96425 A9 2.01344 -0.00081 0.00014 -0.00293 -0.00279 2.01065 A10 2.14929 0.00039 -0.00006 0.00138 0.00132 2.15060 A11 2.12045 0.00041 -0.00008 0.00154 0.00145 2.12190 A12 1.92802 -0.00013 0.00002 -0.00045 -0.00044 1.92758 A13 2.21397 0.00008 0.00010 -0.00004 0.00006 2.21403 A14 2.14120 0.00005 -0.00012 0.00049 0.00037 2.14157 A15 1.96807 -0.00007 -0.00014 0.00011 -0.00003 1.96804 A16 1.87521 0.00009 0.00030 -0.00009 0.00022 1.87543 A17 1.90447 0.00003 -0.00033 0.00076 0.00043 1.90491 A18 1.91805 -0.00001 0.00041 -0.00129 -0.00087 1.91717 A19 1.88446 -0.00007 -0.00006 -0.00056 -0.00062 1.88383 A20 1.91334 0.00004 -0.00020 0.00113 0.00093 1.91427 A21 1.83173 -0.00017 -0.00051 0.00123 0.00072 1.83246 A22 1.95191 0.00025 -0.00022 0.00113 0.00091 1.95282 A23 1.95805 -0.00017 -0.00079 -0.00035 -0.00114 1.95691 A24 1.93343 0.00014 0.00060 -0.00062 -0.00001 1.93342 A25 1.92564 0.00029 0.00025 0.00049 0.00074 1.92638 A26 1.86444 -0.00031 0.00066 -0.00182 -0.00116 1.86328 A27 2.09519 0.00066 -0.00094 0.00360 0.00266 2.09785 A28 2.12887 -0.00068 0.00113 -0.00403 -0.00290 2.12597 A29 2.05806 0.00002 -0.00017 0.00033 0.00016 2.05822 A30 2.07552 -0.00015 0.00020 -0.00090 -0.00070 2.07482 A31 2.13390 0.00020 -0.00023 0.00114 0.00091 2.13481 A32 2.07273 -0.00005 0.00006 -0.00046 -0.00040 2.07233 A33 2.06305 0.00004 -0.00009 0.00029 0.00020 2.06324 A34 2.08819 -0.00010 0.00017 -0.00086 -0.00069 2.08751 A35 2.13074 0.00006 -0.00007 0.00066 0.00059 2.13133 A36 2.07012 -0.00023 0.00002 -0.00048 -0.00046 2.06966 A37 2.06636 0.00018 -0.00002 0.00055 0.00053 2.06689 A38 2.14547 0.00005 0.00001 -0.00005 -0.00004 2.14543 A39 2.08271 0.00042 0.00005 0.00020 0.00025 2.08296 A40 2.04906 -0.00017 0.00070 -0.00226 -0.00156 2.04750 A41 2.08731 0.00029 -0.00072 0.00216 0.00144 2.08875 A42 2.14605 -0.00011 -0.00002 0.00025 0.00022 2.14628 A43 2.23988 -0.00073 -0.00053 -0.00117 -0.00170 2.23818 A44 2.03517 0.00032 0.00046 -0.00001 0.00044 2.03561 A45 2.00814 0.00040 0.00007 0.00118 0.00126 2.00940 A46 1.96056 0.00037 0.00028 0.00017 0.00046 1.96102 A47 2.19425 -0.00055 -0.00039 -0.00044 -0.00083 2.19343 A48 2.12738 0.00017 0.00007 0.00026 0.00033 2.12771 A49 1.95233 0.00004 0.00010 -0.00011 -0.00001 1.95232 A50 2.09797 0.00006 -0.00021 0.00094 0.00073 2.09869 A51 2.23285 -0.00010 0.00012 -0.00081 -0.00069 2.23216 A52 1.99557 0.00024 -0.00001 0.00057 0.00057 1.99613 A53 2.09930 -0.00015 0.00006 -0.00047 -0.00042 2.09888 A54 2.18830 -0.00009 -0.00006 -0.00011 -0.00017 2.18813 A55 2.12206 0.00001 -0.00019 0.00058 0.00039 2.12245 A56 2.08372 0.00001 0.00009 -0.00027 -0.00017 2.08355 A57 2.07740 -0.00002 0.00010 -0.00032 -0.00022 2.07718 A58 2.10674 -0.00002 -0.00006 0.00009 0.00002 2.10676 A59 2.10775 -0.00002 0.00010 -0.00035 -0.00026 2.10749 A60 2.06869 0.00004 -0.00003 0.00027 0.00023 2.06892 A61 2.09061 0.00009 -0.00009 0.00052 0.00043 2.09103 A62 2.09848 -0.00003 -0.00008 0.00015 0.00007 2.09855 A63 2.09410 -0.00005 0.00018 -0.00068 -0.00050 2.09360 A64 2.09403 -0.00008 0.00020 -0.00080 -0.00060 2.09343 A65 2.09380 0.00021 -0.00005 0.00076 0.00070 2.09450 A66 2.09536 -0.00013 -0.00015 0.00004 -0.00011 2.09525 A67 2.09034 0.00002 -0.00015 0.00050 0.00035 2.09069 A68 2.09356 -0.00004 0.00019 -0.00072 -0.00053 2.09302 A69 2.09929 0.00002 -0.00004 0.00022 0.00018 2.09947 A70 2.10726 0.00001 0.00001 0.00001 0.00001 2.10727 A71 2.08023 -0.00005 0.00015 -0.00066 -0.00051 2.07972 A72 2.09570 0.00005 -0.00016 0.00065 0.00049 2.09619 A73 3.15243 -0.00092 -0.00230 -0.03321 -0.03550 3.11693 A74 3.14207 -0.00004 -0.00017 -0.00124 -0.00141 3.14066 D1 -0.01117 0.00021 0.00221 0.00345 0.00566 -0.00551 D2 3.08320 0.00013 0.00138 0.00335 0.00472 3.08792 D3 0.00567 -0.00021 -0.00233 -0.00316 -0.00549 0.00018 D4 3.13823 -0.00007 -0.00061 -0.00156 -0.00216 3.13607 D5 -2.92253 -0.00002 -0.00154 0.00478 0.00323 -2.91930 D6 -0.82520 0.00018 -0.00125 0.00541 0.00416 -0.82104 D7 1.26939 -0.00017 -0.00110 0.00362 0.00251 1.27191 D8 0.00015 0.00015 0.00076 0.00242 0.00318 0.00333 D9 3.13740 -0.00004 -0.00011 -0.00091 -0.00103 3.13637 D10 -0.00342 -0.00006 -0.00020 -0.00093 -0.00113 -0.00455 D11 3.13861 -0.00007 0.00000 -0.00210 -0.00210 3.13651 D12 -0.00500 0.00013 0.00078 0.00203 0.00282 -0.00218 D13 -3.12341 0.00010 0.00045 0.00208 0.00253 -3.12089 D14 0.00302 -0.00018 -0.00097 -0.00280 -0.00377 -0.00075 D15 -3.13431 0.00001 -0.00011 0.00048 0.00037 -3.13394 D16 0.00556 -0.00005 -0.00037 -0.00071 -0.00109 0.00448 D17 -3.13644 -0.00003 -0.00057 0.00040 -0.00017 -3.13661 D18 3.12148 -0.00002 0.00000 -0.00078 -0.00077 3.12070 D19 -0.02053 -0.00001 -0.00019 0.00034 0.00015 -0.02039 D20 1.79307 0.00005 0.00095 -0.00194 -0.00099 1.79208 D21 -0.32302 0.00005 0.00031 -0.00034 -0.00003 -0.32304 D22 -2.39621 -0.00007 0.00056 -0.00206 -0.00150 -2.39770 D23 -1.32028 0.00003 0.00053 -0.00184 -0.00131 -1.32159 D24 2.84682 0.00003 -0.00010 -0.00024 -0.00035 2.84647 D25 0.77362 -0.00009 0.00015 -0.00196 -0.00182 0.77181 D26 0.01377 -0.00015 -0.00145 -0.00277 -0.00423 0.00954 D27 -3.08267 -0.00005 -0.00064 -0.00265 -0.00329 -3.08596 D28 -0.00960 -0.00001 -0.00035 0.00035 -0.00001 -0.00961 D29 3.13929 0.00005 0.00042 0.00112 0.00154 3.14083 D30 1.13042 0.00008 -0.00075 -0.00318 -0.00393 1.12649 D31 -0.97915 -0.00019 -0.00051 -0.00494 -0.00545 -0.98459 D32 -3.04005 -0.00007 -0.00186 -0.00261 -0.00447 -3.04452 D33 -3.06122 0.00014 -0.00017 -0.00410 -0.00428 -3.06550 D34 1.11241 -0.00013 0.00007 -0.00586 -0.00580 1.10661 D35 -0.94850 -0.00001 -0.00129 -0.00353 -0.00482 -0.95331 D36 -0.97498 0.00014 -0.00021 -0.00382 -0.00403 -0.97901 D37 -3.08454 -0.00013 0.00003 -0.00558 -0.00555 -3.09009 D38 1.13774 -0.00001 -0.00132 -0.00325 -0.00457 1.13317 D39 -0.03048 -0.00023 -0.00236 0.00183 -0.00053 -0.03102 D40 -3.12141 -0.00027 -0.00294 0.00419 0.00125 -3.12016 D41 2.00628 -0.00020 -0.00275 0.00367 0.00093 2.00721 D42 -1.08464 -0.00024 -0.00333 0.00604 0.00271 -1.08193 D43 -2.17910 0.00003 -0.00169 0.00279 0.00110 -2.17799 D44 1.01316 -0.00000 -0.00227 0.00516 0.00289 1.01605 D45 0.12844 -0.00010 -0.00099 -0.00098 -0.00198 0.12646 D46 -3.01267 -0.00010 -0.00146 0.00029 -0.00118 -3.01385 D47 -1.90716 0.00003 -0.00003 -0.00261 -0.00264 -1.90980 D48 1.23492 0.00003 -0.00050 -0.00134 -0.00184 1.23307 D49 2.27323 -0.00011 -0.00131 -0.00103 -0.00234 2.27089 D50 -0.86788 -0.00011 -0.00178 0.00024 -0.00154 -0.86942 D51 -3.11159 0.00001 -0.00050 0.00165 0.00116 -3.11044 D52 -0.01962 -0.00010 0.00039 -0.00349 -0.00309 -0.02271 D53 -0.01864 0.00003 0.00009 -0.00075 -0.00065 -0.01929 D54 3.07334 -0.00009 0.00099 -0.00589 -0.00490 3.06843 D55 0.05322 -0.00018 0.00127 -0.00580 -0.00453 0.04868 D56 -3.13043 0.00001 0.00021 -0.00180 -0.00159 -3.13202 D57 -3.03874 -0.00023 0.00072 -0.00358 -0.00286 -3.04160 D58 0.06079 -0.00005 -0.00034 0.00042 0.00009 0.06088 D59 -3.13850 -0.00007 -0.00032 -0.00062 -0.00094 -3.13944 D60 -0.04990 0.00002 0.00005 0.00116 0.00121 -0.04869 D61 0.05095 0.00003 -0.00118 0.00429 0.00312 0.05407 D62 3.13956 0.00012 -0.00080 0.00607 0.00527 -3.13836 D63 -3.11730 0.00004 0.00041 0.00062 0.00103 -3.11627 D64 0.07622 0.00004 0.00016 0.00029 0.00045 0.07666 D65 0.07802 -0.00005 0.00003 -0.00121 -0.00118 0.07684 D66 -3.01164 -0.00005 -0.00021 -0.00155 -0.00176 -3.01341 D67 -0.03598 0.00003 -0.00026 0.00085 0.00059 -0.03539 D68 3.05119 0.00003 -0.00000 0.00122 0.00121 3.05241 D69 3.06558 0.00020 -0.00062 0.00351 0.00289 3.06848 D70 -0.03307 0.00002 0.00042 -0.00047 -0.00005 -0.03312 D71 0.06763 -0.00001 0.00019 -0.00106 -0.00087 0.06675 D72 -3.12542 -0.00010 -0.00071 -0.00118 -0.00189 -3.12731 D73 -3.07444 -0.00001 0.00066 -0.00232 -0.00166 -3.07610 D74 0.01570 -0.00010 -0.00024 -0.00244 -0.00268 0.01302 D75 0.00081 0.00017 0.00209 0.00236 0.00446 0.00527 D76 3.13468 0.00011 0.00127 0.00154 0.00281 3.13749 D77 -3.13088 0.00002 0.00020 0.00059 0.00080 -3.13009 D78 0.00298 -0.00004 -0.00062 -0.00023 -0.00084 0.00214 D79 -3.08269 -0.00005 -0.00046 -0.00151 -0.00197 -3.08466 D80 0.05848 -0.00004 -0.00040 -0.00133 -0.00172 0.05676 D81 0.06706 0.00001 0.00041 -0.00065 -0.00024 0.06682 D82 -3.07496 0.00002 0.00047 -0.00046 0.00001 -3.07495 D83 -3.13954 0.00000 -0.00001 0.00010 0.00010 -3.13945 D84 0.00685 0.00000 -0.00004 0.00022 0.00018 0.00703 D85 0.00247 -0.00001 -0.00007 -0.00008 -0.00015 0.00232 D86 -3.13432 -0.00001 -0.00010 0.00003 -0.00007 -3.13439 D87 3.13974 -0.00000 0.00000 -0.00015 -0.00014 3.13960 D88 -0.00054 -0.00001 -0.00000 -0.00031 -0.00031 -0.00086 D89 -0.00226 0.00001 0.00006 0.00004 0.00010 -0.00216 D90 3.14064 -0.00000 0.00006 -0.00013 -0.00007 3.14057 D91 -0.00090 0.00000 0.00002 0.00006 0.00008 -0.00082 D92 -3.14084 0.00000 0.00000 0.00009 0.00009 -3.14075 D93 3.13600 0.00000 0.00005 -0.00005 0.00000 3.13600 D94 -0.00395 0.00000 0.00004 -0.00002 0.00001 -0.00394 D95 -0.00092 0.00000 0.00004 0.00001 0.00005 -0.00087 D96 3.14132 0.00000 0.00002 -0.00001 0.00001 3.14133 D97 3.13903 0.00000 0.00005 -0.00002 0.00003 3.13907 D98 -0.00191 0.00000 0.00003 -0.00003 -0.00000 -0.00192 D99 0.00113 -0.00000 -0.00004 -0.00006 -0.00010 0.00103 D100 -3.14105 -0.00000 -0.00002 -0.00001 -0.00003 -3.14107 D101 -3.14111 -0.00000 -0.00002 -0.00004 -0.00006 -3.14117 D102 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D103 0.00048 0.00000 -0.00001 0.00003 0.00002 0.00050 D104 3.14076 0.00001 -0.00000 0.00020 0.00020 3.14095 D105 -3.14053 -0.00000 -0.00003 -0.00001 -0.00005 -3.14058 D106 -0.00026 0.00000 -0.00002 0.00015 0.00013 -0.00013 Item Value Threshold Converged? Maximum Force 0.000921 0.000002 NO RMS Force 0.000213 0.000001 NO Maximum Displacement 0.071298 0.000006 NO RMS Displacement 0.008359 0.000004 NO Predicted change in Energy=-3.465028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179147 5.330154 7.731875 2 9 0 -0.365104 7.454543 1.384445 3 9 0 2.923763 10.168247 4.801456 4 8 0 2.675797 5.919933 5.011666 5 1 0 1.726731 5.725956 4.977714 6 7 0 5.256135 6.052259 1.658652 7 7 0 4.961713 8.131247 2.522603 8 7 0 4.758951 7.180271 3.478956 9 7 0 1.857444 7.716900 8.754377 10 7 0 -0.060894 9.136887 16.002902 11 6 0 5.254827 7.402110 1.456853 12 6 0 4.936497 5.953038 2.940179 13 6 0 4.381761 7.546381 4.830212 14 6 0 2.864991 7.321901 5.115037 15 6 0 1.980632 8.110571 4.081306 16 6 0 1.164265 7.416493 3.177707 17 6 0 0.422428 8.139785 2.250937 18 6 0 0.420534 9.538126 2.228569 19 6 0 1.256164 10.216695 3.102560 20 6 0 2.024149 9.504630 3.986795 21 6 0 2.510330 7.836196 6.462074 22 6 0 2.174844 7.113939 7.593414 23 6 0 1.757463 5.489711 9.366897 24 6 0 1.630283 6.838599 9.745836 25 6 0 1.269587 7.316613 11.094473 26 6 0 1.092051 6.427368 12.168010 27 6 0 0.750046 6.897580 13.429417 28 6 0 0.579894 8.276451 13.638285 29 6 0 0.757083 9.174812 12.571736 30 6 0 1.098665 8.694438 11.314979 31 6 0 0.226734 8.766206 14.937886 32 1 0 5.482695 7.858896 0.503388 33 1 0 4.823133 5.043436 3.510821 34 1 0 1.127954 6.335152 3.143464 35 1 0 -0.273190 10.045041 1.558979 36 1 0 2.509847 8.913182 6.586455 37 1 0 1.614766 4.611528 9.980527 38 1 0 1.223333 5.360048 12.031161 39 1 0 0.615744 6.204856 14.252340 40 1 0 0.626158 10.238827 12.733453 41 1 0 1.235891 9.382143 10.489289 42 1 0 4.631338 8.595931 4.965429 43 1 0 4.950418 6.938920 5.537886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.160733 0.000000 3 F 5.705169 5.464138 0.000000 4 O 2.827372 4.975826 4.260733 0.000000 5 H 2.818997 4.502817 4.604118 0.969282 0.000000 6 N 6.846410 5.799993 5.679660 4.233008 4.855856 7 N 6.536460 5.488927 3.673660 4.038658 4.719969 8 N 5.307131 5.542395 3.747655 2.877009 3.681802 9 N 2.616402 7.702237 4.771973 4.231628 4.271315 10 N 9.376507 14.718088 11.638053 11.774784 11.678391 11 C 7.288944 5.620642 4.926636 4.635185 5.258652 12 C 5.563391 5.725539 5.028264 3.066418 3.808637 13 C 4.264132 5.866385 3.000127 2.364016 3.222559 14 C 3.359357 4.936438 2.864170 1.418448 1.965078 15 C 4.593123 3.633994 2.375320 2.479460 2.560156 16 C 5.111090 2.357161 3.647540 2.808528 2.532648 17 C 6.404746 1.356677 4.108100 4.198458 3.868215 18 C 7.147456 2.381405 3.644579 5.091480 4.878174 19 C 6.794169 3.634545 2.381068 4.911437 4.889210 20 C 5.610338 4.084558 1.383245 3.784846 3.917748 21 C 2.828838 5.847743 2.892584 2.408968 2.696380 22 C 1.789156 6.717041 4.205319 2.888256 2.994860 23 C 1.696046 8.490312 6.640196 4.471740 4.395644 24 C 2.575402 8.618225 6.099716 4.934512 4.897169 25 C 4.010035 9.847633 7.104236 6.397552 6.336711 26 C 4.697335 10.929944 8.462592 7.347040 7.252252 27 C 6.079568 12.109299 9.479664 8.690388 8.588242 28 C 6.791462 12.317676 9.336067 9.185017 9.100865 29 C 6.342548 11.374274 8.127649 8.451648 8.396666 30 C 5.032343 10.114122 6.923083 7.065194 7.026185 31 C 8.218574 13.629619 10.582387 10.612682 10.521319 32 H 8.340203 5.927607 5.509503 5.653568 6.219027 33 H 4.989004 6.103500 5.615784 2.762577 3.493610 34 H 4.813371 2.564450 4.546040 2.461383 2.023395 35 H 8.145475 2.597998 4.555145 6.134664 5.860199 36 H 3.776167 6.119957 2.220976 3.386301 3.655096 37 H 2.427218 9.267969 7.708007 5.246645 5.126659 38 H 4.404354 10.966431 8.847535 7.190023 7.080849 39 H 6.762086 12.965590 10.504982 9.471803 9.353199 40 H 7.177927 11.727524 8.258363 9.081842 9.040396 41 H 4.991160 9.443358 5.984841 6.638116 6.632201 42 H 4.932723 6.252252 2.326989 3.314701 4.083338 43 H 3.883511 6.765479 3.883067 2.547379 3.489589 6 7 8 9 10 6 N 0.000000 7 N 2.270526 0.000000 8 N 2.198434 1.363847 0.000000 9 N 8.041856 6.974466 6.044566 0.000000 10 N 15.605872 14.420692 13.561285 7.631349 0.000000 11 C 1.364852 1.324153 2.093802 8.055754 15.583770 12 C 1.324509 2.218017 1.352000 6.811511 14.343833 13 C 3.613270 2.450198 1.449897 4.669082 12.128310 14 C 4.390462 3.431035 2.506771 3.796837 11.419307 15 C 4.564518 3.364049 2.991210 4.691241 12.138599 16 C 4.572971 3.919266 3.615013 5.627610 12.997938 17 C 5.298424 4.547416 4.608050 6.673292 13.796534 18 C 5.988248 4.763200 5.093604 6.925875 13.788583 19 C 5.952073 4.291450 4.650920 6.209150 13.012280 20 C 5.271133 3.557994 3.624870 5.094469 12.201208 21 C 5.813324 4.649276 3.792825 2.386451 9.966463 22 C 6.770740 5.874920 4.859092 1.346158 8.933663 23 C 8.483761 8.005579 6.821640 2.312044 7.787482 24 C 8.897622 8.058812 7.012780 1.343877 6.876997 25 C 10.321137 9.368691 8.377968 2.445783 5.401505 26 C 11.310478 10.531447 9.461114 3.728486 4.834994 27 C 12.632115 11.756644 10.731398 4.873768 3.506415 28 C 13.050895 11.949050 11.039841 5.079152 2.596608 29 C 12.210128 10.943172 10.132709 4.231847 3.527523 30 C 10.840217 9.620093 8.780298 2.843942 4.849429 31 C 14.456778 13.302724 12.424301 6.480435 1.163784 32 H 2.156363 2.103052 3.136613 9.013403 16.510589 33 H 2.153078 3.245051 2.138036 6.590721 14.023628 34 H 4.396200 4.278917 3.743116 5.824408 13.214697 35 H 6.820974 5.656447 6.100464 7.857073 14.474002 36 H 6.325363 4.810193 4.209275 2.560587 9.763617 37 H 9.197221 8.900062 7.665166 3.347488 7.717235 38 H 11.150408 10.586204 9.431544 4.085849 5.629252 39 H 13.422276 12.656428 11.583756 5.835726 3.481252 40 H 12.712799 11.291607 10.586806 4.869212 3.517898 41 H 10.258199 8.883388 8.148924 2.483804 5.669367 42 H 4.218461 2.508482 2.056691 4.777375 12.005643 43 H 3.991000 3.242484 2.081850 4.529631 11.809355 11 12 13 14 15 11 C 0.000000 12 C 2.097951 0.000000 13 C 3.487493 2.533515 0.000000 14 C 4.370362 3.300747 1.559522 0.000000 15 C 4.255588 3.833309 2.577710 1.572479 0.000000 16 C 4.437820 4.053129 3.619382 2.579663 1.401674 17 C 4.952456 5.062977 4.762468 3.852027 2.403977 18 C 5.341208 5.809747 5.140711 4.383916 2.811486 19 C 5.159414 5.634713 4.459228 3.875335 2.432809 20 C 4.610692 4.710730 3.178745 2.596969 1.397936 21 C 5.724765 4.672934 2.499844 1.484855 2.454367 22 C 6.872170 5.534168 3.562692 2.581067 3.655940 23 C 8.857631 7.184959 5.630128 4.760447 5.903913 24 C 9.064331 7.617889 5.677583 4.816885 5.816146 25 C 10.429438 9.044229 6.998528 6.188618 7.093692 26 C 11.532897 10.007878 8.118970 7.327206 8.307679 27 C 12.801949 11.333254 9.357170 8.589643 9.506465 28 C 13.076955 11.782517 9.621296 8.875730 9.660508 29 C 12.120759 10.982451 8.701798 7.967366 8.643905 30 C 10.776198 9.611529 7.358597 6.591134 7.310594 31 C 14.452707 13.192451 10.996241 10.273013 11.016867 32 H 1.081514 3.141429 4.475614 5.329920 5.012912 33 H 3.157291 1.079750 2.863623 3.405764 4.220495 34 H 4.584118 3.833058 3.859981 2.806790 2.181449 35 H 6.128172 6.767056 6.213923 5.468932 3.896668 36 H 6.010913 5.286436 2.908023 2.196218 2.683286 37 H 9.679381 7.899370 6.541817 5.708080 6.868622 38 H 11.499520 9.837946 8.161458 7.374055 8.446246 39 H 13.663053 12.111867 10.235189 9.476140 10.437654 40 H 12.515321 11.526285 9.155056 8.459380 9.012421 41 H 10.082524 9.079775 6.729909 5.981735 6.575240 42 H 3.758199 3.343597 1.087256 2.183006 2.836105 43 H 4.118499 2.778532 1.092329 2.162055 3.509133 16 17 18 19 20 16 C 0.000000 17 C 1.390099 0.000000 18 C 2.440353 1.398521 0.000000 19 C 2.802717 2.394563 1.386576 0.000000 20 C 2.398820 2.727914 2.379929 1.370660 0.000000 21 C 3.574228 4.710114 5.018603 4.304189 3.024409 22 C 4.539964 5.715364 6.142951 5.535236 4.329644 23 C 6.509259 7.709870 8.314612 7.863689 6.718348 24 C 6.609951 7.702305 8.078381 7.462212 6.358412 25 C 7.918096 8.922075 9.179339 8.501843 7.475016 26 C 9.044840 10.086085 10.436486 9.826918 8.790372 27 C 10.273189 11.252059 11.512605 10.858944 9.878420 28 C 10.512122 11.389256 11.480367 10.734215 9.835932 29 C 9.565839 10.377966 10.355017 9.539387 8.684208 30 C 8.237271 9.106140 9.150656 8.353795 7.430694 31 C 11.874447 12.703912 12.734213 11.968233 11.122157 32 H 5.098681 5.360889 5.605491 5.493494 5.177268 33 H 4.373749 5.526382 6.421003 6.297028 5.288016 34 H 1.082492 2.133324 3.405366 3.883875 3.399994 35 H 3.405264 2.143056 1.089297 2.179686 3.385868 36 H 3.958564 4.873620 4.873084 3.925352 2.709972 37 H 7.372187 8.580025 9.262311 8.879917 7.748217 38 H 9.089340 10.199077 10.686049 10.164055 9.084641 39 H 11.154212 12.157919 12.478777 11.866870 10.874445 40 H 9.978347 10.692550 10.530235 9.651502 8.888052 41 H 7.571535 8.371118 8.302327 7.433751 6.551243 42 H 4.075245 5.029062 5.109697 4.181981 2.929316 43 H 4.487034 5.722657 6.182822 5.506554 4.189486 21 22 23 24 25 21 C 0.000000 22 C 1.383523 0.000000 23 C 3.809304 2.440813 0.000000 24 C 3.542989 2.237248 1.406865 0.000000 25 C 4.823746 3.621875 2.561272 1.475609 0.000000 26 C 6.045992 4.750868 3.027905 2.515101 1.405261 27 C 7.247308 6.011306 4.416000 3.787753 2.428472 28 C 7.444354 6.358912 5.234247 4.280408 2.804986 29 C 6.495671 5.571439 4.985151 3.769096 2.428553 30 C 5.126408 4.184039 3.807797 2.487763 1.405787 31 C 8.827181 7.776014 6.641873 5.713406 4.238005 32 H 6.658934 7.859091 9.902130 10.065035 11.411197 33 H 4.675303 5.288476 6.625037 7.231342 8.677949 34 H 3.895802 4.637299 6.312066 6.640565 8.012607 35 H 6.055355 7.141333 9.264890 8.996061 10.037436 36 H 1.084144 2.088891 4.474047 3.880620 4.940597 37 H 4.855927 3.503435 1.080791 2.239456 2.945762 38 H 6.229158 4.865707 2.720370 2.752169 2.169717 39 H 8.181625 6.899169 5.067792 4.662564 3.411106 40 H 6.975166 6.211550 5.930233 4.636343 3.411685 41 H 4.498067 3.796377 4.084462 2.679158 2.152625 42 H 2.704776 3.890625 6.105790 5.911584 7.106560 43 H 2.759213 3.458271 5.191964 5.360989 6.675839 26 27 28 29 30 26 C 0.000000 27 C 1.388962 0.000000 28 C 2.417255 1.404943 0.000000 29 C 2.797078 2.433403 1.405693 0.000000 30 C 2.422253 2.796620 2.416937 1.388120 0.000000 31 C 3.727083 2.457864 1.433020 2.459043 3.727046 32 H 12.545534 13.798707 14.026308 13.027205 11.696510 33 H 9.528020 10.881472 11.446527 10.756450 9.386498 34 H 9.025089 10.308248 10.686921 9.853605 8.505336 35 H 11.291722 12.323183 12.237863 11.095026 9.944126 36 H 6.272414 7.347495 7.338831 6.242133 4.939456 37 H 2.890604 4.227129 5.280323 5.317288 4.326347 38 H 1.084037 2.131461 3.391499 3.880984 3.412714 39 H 2.149608 1.084023 2.160986 3.415413 3.880635 40 H 3.881237 3.415209 2.161430 1.084169 2.149528 41 H 3.401395 3.879878 3.401332 2.146818 1.083297 42 H 8.313025 9.465089 9.577822 8.555750 7.266791 43 H 7.688123 8.939860 9.300910 8.488717 7.161888 31 32 33 34 35 31 C 0.000000 32 H 15.388407 0.000000 33 H 12.867156 4.172109 0.000000 34 H 12.076035 5.315596 3.931645 0.000000 35 H 13.449183 6.246897 7.402584 4.270489 0.000000 36 H 8.659135 6.852229 5.457632 4.517748 5.856784 37 H 6.615391 10.738829 7.234449 7.067765 10.198525 38 H 4.587393 12.540971 9.254998 8.941538 11.569587 39 H 2.679891 14.678445 11.594449 11.121442 13.291300 40 H 2.680985 13.372528 11.386994 10.366213 11.212282 41 H 4.603020 10.957821 8.966142 7.953424 9.081145 42 H 10.903184 4.601939 3.843551 4.550206 6.144772 43 H 10.677648 5.145468 2.778138 4.550716 7.264005 36 37 38 39 40 36 H 0.000000 37 H 5.552038 0.000000 38 H 6.627572 2.217792 0.000000 39 H 8.347961 4.667454 2.452856 0.000000 40 H 6.564390 6.342117 4.965110 4.310459 0.000000 41 H 4.132191 4.812604 4.307525 4.963899 2.478297 42 H 2.688698 7.079998 8.485871 10.396584 8.892849 43 H 3.309621 6.023320 7.651577 9.760634 9.020244 41 42 43 41 H 0.000000 42 H 6.531479 0.000000 43 H 6.654581 1.781910 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3096912 0.0578034 0.0546180 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5385680524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.002712 0.000219 -0.001484 Rot= 1.000000 -0.000082 -0.000021 -0.000097 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= 37679808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1748 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2567 1772. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74902801 A.U. after 11 cycles NFock= 11 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 -0.000013314 -0.000213238 -0.000222761 2 9 0.000168492 0.000103912 0.000175395 3 9 -0.000180749 0.000247593 -0.000071988 4 8 -0.000114600 -0.000340368 0.000154507 5 1 0.000098196 -0.000008315 -0.000051624 6 7 -0.000156932 -0.000229320 0.000163200 7 7 -0.000153170 0.000227104 -0.000032662 8 7 -0.000001988 -0.000016782 0.000082165 9 7 -0.000005912 0.000034990 -0.000172022 10 7 0.000008010 0.000919834 -0.000249728 11 6 0.000105801 -0.000045574 0.000365048 12 6 0.000090096 -0.000080627 -0.000420265 13 6 0.000251320 0.000003395 -0.000111648 14 6 0.000286383 0.000574698 -0.000378472 15 6 -0.000170936 -0.000666798 -0.000124409 16 6 0.000068251 0.000156668 0.000086807 17 6 -0.000151238 -0.000428655 -0.000116951 18 6 0.000101146 0.000574760 0.000060072 19 6 0.000118723 -0.000541417 0.000053185 20 6 -0.000242224 0.000710049 -0.000045547 21 6 -0.000143926 0.000057627 0.000266968 22 6 -0.000030820 0.000222040 0.000150344 23 6 0.000016078 0.000140615 0.000221200 24 6 0.000038326 -0.000226175 -0.000178573 25 6 0.000007816 -0.000026731 0.000030313 26 6 -0.000041737 0.000041199 0.000135651 27 6 -0.000005731 -0.000221317 0.000118944 28 6 0.000007454 0.001184418 -0.000358662 29 6 0.000078212 -0.000158708 -0.000240778 30 6 -0.000045144 0.000277290 0.000083463 31 6 -0.000010758 -0.001975263 0.000542493 32 1 -0.000021873 -0.000013300 0.000061181 33 1 0.000018762 0.000019913 -0.000020787 34 1 -0.000003085 -0.000039321 -0.000027399 35 1 0.000021366 -0.000003008 0.000047365 36 1 0.000050334 -0.000069801 0.000027823 37 1 -0.000000748 0.000040254 -0.000009947 38 1 -0.000017767 0.000031937 0.000040787 39 1 0.000005598 -0.000004520 -0.000019834 40 1 0.000009426 0.000005558 -0.000027909 41 1 -0.000004847 -0.000034759 0.000031187 42 1 -0.000009762 -0.000204222 0.000060167 43 1 -0.000022532 -0.000025636 -0.000076299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975263 RMS 0.000290429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092102 RMS 0.000190658 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= 6.49D-06 DEPred=-3.47D-05 R=-1.87D-01 Trust test=-1.87D-01 RLast= 4.46D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00830 0.01020 0.01055 0.01080 Eigenvalues --- 0.01246 0.01379 0.01491 0.01579 0.01615 Eigenvalues --- 0.01650 0.01733 0.01758 0.01913 0.01968 Eigenvalues --- 0.02020 0.02021 0.02045 0.02084 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02151 0.02160 Eigenvalues --- 0.02162 0.02166 0.02193 0.02239 0.02247 Eigenvalues --- 0.02264 0.02397 0.02406 0.02449 0.02483 Eigenvalues --- 0.03316 0.04384 0.05336 0.05765 0.07049 Eigenvalues --- 0.07277 0.07947 0.09417 0.11531 0.12922 Eigenvalues --- 0.15676 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16028 Eigenvalues --- 0.16191 0.17073 0.19751 0.21699 0.22120 Eigenvalues --- 0.22352 0.22962 0.23394 0.23487 0.23642 Eigenvalues --- 0.23694 0.23919 0.24500 0.24896 0.24975 Eigenvalues --- 0.24984 0.24997 0.24999 0.25145 0.25659 Eigenvalues --- 0.26001 0.26335 0.27121 0.28333 0.32041 Eigenvalues --- 0.33231 0.34354 0.34762 0.34997 0.35007 Eigenvalues --- 0.35146 0.35334 0.35381 0.35398 0.35538 Eigenvalues --- 0.35614 0.35813 0.35874 0.35928 0.36374 Eigenvalues --- 0.38693 0.40549 0.41133 0.41611 0.41886 Eigenvalues --- 0.42497 0.43353 0.43549 0.44768 0.44863 Eigenvalues --- 0.45137 0.45774 0.46087 0.46147 0.47621 Eigenvalues --- 0.47937 0.48704 0.50235 0.50514 0.51962 Eigenvalues --- 0.52495 0.52687 0.53303 0.54759 0.55082 Eigenvalues --- 0.58322 0.62037 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.95258192D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52203 0.46879 0.00918 Iteration 1 RMS(Cart)= 0.00534666 RMS(Int)= 0.00005565 Iteration 2 RMS(Cart)= 0.00005672 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38101 0.00015 -0.00046 0.00093 0.00047 3.38148 R2 3.20506 0.00013 -0.00041 0.00081 0.00040 3.20547 R3 2.56375 -0.00026 0.00038 -0.00078 -0.00040 2.56335 R4 2.61395 -0.00004 -0.00052 0.00075 0.00023 2.61418 R5 1.83168 -0.00009 -0.00039 0.00057 0.00017 1.83185 R6 2.68048 0.00034 -0.00031 0.00078 0.00046 2.68094 R7 2.57920 0.00008 0.00014 -0.00016 -0.00003 2.57917 R8 2.50296 -0.00039 -0.00004 -0.00015 -0.00018 2.50278 R9 2.57730 -0.00012 -0.00036 0.00052 0.00016 2.57746 R10 2.50229 -0.00008 -0.00002 -0.00001 -0.00003 2.50225 R11 2.55491 0.00019 -0.00014 0.00034 0.00020 2.55511 R12 2.73991 -0.00018 0.00032 -0.00066 -0.00035 2.73956 R13 2.54387 -0.00017 -0.00009 -0.00000 -0.00009 2.54378 R14 2.53956 0.00002 0.00046 -0.00068 -0.00023 2.53933 R15 2.19923 0.00006 0.00009 -0.00012 -0.00003 2.19920 R16 2.04377 -0.00006 -0.00016 0.00020 0.00004 2.04380 R17 2.04043 -0.00003 -0.00015 0.00021 0.00006 2.04049 R18 2.94707 0.00004 0.00012 -0.00015 -0.00003 2.94704 R19 2.05462 -0.00019 -0.00016 0.00009 -0.00007 2.05455 R20 2.06420 -0.00005 -0.00019 0.00025 0.00006 2.06426 R21 2.97155 0.00018 0.00151 -0.00195 -0.00043 2.97112 R22 2.80597 0.00019 -0.00052 0.00102 0.00049 2.80646 R23 2.64878 -0.00011 -0.00014 0.00013 -0.00001 2.64877 R24 2.64172 0.00071 0.00042 0.00000 0.00042 2.64214 R25 2.62691 -0.00004 -0.00014 0.00019 0.00005 2.62696 R26 2.04561 0.00004 -0.00011 0.00022 0.00011 2.04573 R27 2.64282 0.00026 0.00010 0.00005 0.00015 2.64297 R28 2.62025 -0.00033 0.00017 -0.00056 -0.00038 2.61987 R29 2.05847 -0.00004 -0.00002 -0.00002 -0.00004 2.05844 R30 2.59017 -0.00040 0.00022 -0.00063 -0.00040 2.58977 R31 2.61448 -0.00012 0.00034 -0.00064 -0.00030 2.61418 R32 2.04874 -0.00007 -0.00008 -0.00002 -0.00009 2.04864 R33 2.65859 -0.00014 -0.00008 -0.00001 -0.00009 2.65850 R34 2.04240 -0.00004 -0.00006 0.00006 -0.00000 2.04240 R35 2.78850 0.00009 0.00007 -0.00002 0.00005 2.78855 R36 2.65556 0.00008 0.00014 -0.00016 -0.00002 2.65554 R37 2.65655 0.00013 -0.00006 0.00021 0.00015 2.65670 R38 2.62476 -0.00017 0.00007 -0.00023 -0.00017 2.62459 R39 2.04853 -0.00004 -0.00021 0.00029 0.00008 2.04861 R40 2.65496 0.00005 -0.00001 0.00007 0.00006 2.65501 R41 2.04851 -0.00001 -0.00013 0.00019 0.00006 2.04857 R42 2.65637 0.00010 0.00007 -0.00004 0.00003 2.65641 R43 2.70802 -0.00009 -0.00009 0.00005 -0.00004 2.70798 R44 2.62317 -0.00015 0.00003 -0.00016 -0.00013 2.62303 R45 2.04878 0.00000 -0.00014 0.00021 0.00008 2.04886 R46 2.04713 -0.00005 -0.00007 0.00006 -0.00001 2.04713 A1 1.55101 -0.00012 0.00029 -0.00065 -0.00035 1.55065 A2 1.90811 0.00006 0.00076 -0.00109 -0.00033 1.90778 A3 1.78945 -0.00014 -0.00107 0.00149 0.00042 1.78987 A4 1.78579 -0.00026 -0.00120 0.00159 0.00039 1.78618 A5 1.91130 0.00010 0.00071 -0.00099 -0.00028 1.91103 A6 2.11311 -0.00014 -0.00023 0.00017 -0.00006 2.11306 A7 2.25850 0.00003 -0.00048 0.00081 0.00033 2.25883 A8 1.96425 -0.00007 0.00015 -0.00039 -0.00024 1.96401 A9 2.01065 0.00026 0.00134 -0.00180 -0.00045 2.01019 A10 2.15060 -0.00011 -0.00063 0.00087 0.00024 2.15084 A11 2.12190 -0.00014 -0.00070 0.00091 0.00021 2.12212 A12 1.92758 0.00004 0.00021 -0.00029 -0.00008 1.92750 A13 2.21403 -0.00003 -0.00002 0.00001 -0.00001 2.21402 A14 2.14157 -0.00001 -0.00019 0.00028 0.00009 2.14166 A15 1.96804 -0.00018 0.00000 -0.00026 -0.00026 1.96779 A16 1.87543 0.00011 -0.00008 0.00055 0.00047 1.87589 A17 1.90491 0.00000 -0.00023 0.00008 -0.00015 1.90475 A18 1.91717 0.00007 0.00045 -0.00042 0.00003 1.91720 A19 1.88383 0.00004 0.00029 -0.00060 -0.00030 1.88353 A20 1.91427 -0.00003 -0.00046 0.00069 0.00023 1.91450 A21 1.83246 -0.00026 -0.00038 -0.00017 -0.00055 1.83191 A22 1.95282 -0.00003 -0.00045 0.00012 -0.00033 1.95249 A23 1.95691 0.00000 0.00049 -0.00169 -0.00120 1.95571 A24 1.93342 0.00034 0.00005 0.00094 0.00098 1.93440 A25 1.92638 0.00010 -0.00034 0.00112 0.00078 1.92716 A26 1.86328 -0.00014 0.00060 -0.00025 0.00035 1.86363 A27 2.09785 -0.00030 -0.00133 0.00125 -0.00008 2.09777 A28 2.12597 0.00047 0.00146 -0.00121 0.00025 2.12622 A29 2.05822 -0.00016 -0.00009 -0.00007 -0.00016 2.05806 A30 2.07482 0.00009 0.00035 -0.00029 0.00006 2.07488 A31 2.13481 -0.00003 -0.00045 0.00054 0.00009 2.13490 A32 2.07233 -0.00007 0.00019 -0.00040 -0.00020 2.07213 A33 2.06324 -0.00004 -0.00010 0.00011 0.00001 2.06325 A34 2.08751 0.00005 0.00034 -0.00044 -0.00010 2.08740 A35 2.13133 -0.00001 -0.00029 0.00042 0.00013 2.13146 A36 2.06966 -0.00010 0.00022 -0.00060 -0.00038 2.06928 A37 2.06689 0.00007 -0.00025 0.00057 0.00031 2.06720 A38 2.14543 0.00003 0.00002 0.00004 0.00006 2.14549 A39 2.08296 0.00030 -0.00012 0.00071 0.00059 2.08355 A40 2.04750 0.00045 0.00079 -0.00038 0.00041 2.04791 A41 2.08875 -0.00033 -0.00074 0.00051 -0.00023 2.08853 A42 2.14628 -0.00011 -0.00011 -0.00008 -0.00019 2.14609 A43 2.23818 -0.00014 0.00078 -0.00166 -0.00089 2.23729 A44 2.03561 0.00009 -0.00018 0.00066 0.00048 2.03609 A45 2.00940 0.00005 -0.00060 0.00101 0.00041 2.00981 A46 1.96102 0.00010 -0.00020 0.00049 0.00029 1.96131 A47 2.19343 -0.00011 0.00037 -0.00081 -0.00044 2.19299 A48 2.12771 0.00001 -0.00015 0.00029 0.00013 2.12785 A49 1.95232 0.00002 0.00001 0.00002 0.00004 1.95236 A50 2.09869 0.00001 -0.00036 0.00057 0.00021 2.09890 A51 2.23216 -0.00003 0.00034 -0.00058 -0.00024 2.23192 A52 1.99613 0.00007 -0.00027 0.00054 0.00027 1.99640 A53 2.09888 0.00000 0.00020 -0.00034 -0.00013 2.09875 A54 2.18813 -0.00007 0.00008 -0.00021 -0.00014 2.18799 A55 2.12245 -0.00006 -0.00020 0.00022 0.00002 2.12247 A56 2.08355 0.00005 0.00009 -0.00007 0.00002 2.08357 A57 2.07718 0.00001 0.00011 -0.00015 -0.00004 2.07714 A58 2.10676 0.00006 -0.00002 0.00010 0.00008 2.10684 A59 2.10749 0.00001 0.00013 -0.00016 -0.00003 2.10746 A60 2.06892 -0.00007 -0.00011 0.00006 -0.00005 2.06887 A61 2.09103 -0.00007 -0.00021 0.00022 0.00001 2.09104 A62 2.09855 0.00002 -0.00004 0.00007 0.00003 2.09859 A63 2.09360 0.00005 0.00025 -0.00029 -0.00004 2.09356 A64 2.09343 0.00005 0.00030 -0.00040 -0.00010 2.09333 A65 2.09450 -0.00046 -0.00034 -0.00003 -0.00037 2.09413 A66 2.09525 0.00040 0.00004 0.00043 0.00047 2.09572 A67 2.09069 0.00002 -0.00018 0.00030 0.00013 2.09082 A68 2.09302 0.00002 0.00027 -0.00036 -0.00010 2.09293 A69 2.09947 -0.00004 -0.00009 0.00006 -0.00003 2.09944 A70 2.10727 -0.00007 -0.00001 -0.00008 -0.00008 2.10719 A71 2.07972 0.00003 0.00025 -0.00036 -0.00011 2.07962 A72 2.09619 0.00004 -0.00025 0.00044 0.00019 2.09638 A73 3.11693 0.00209 0.01682 0.01226 0.02908 3.14601 A74 3.14066 0.00005 0.00066 -0.00020 0.00046 3.14112 D1 -0.00551 -0.00004 -0.00256 0.00375 0.00119 -0.00431 D2 3.08792 -0.00003 -0.00217 0.00305 0.00089 3.08881 D3 0.00018 0.00004 0.00247 -0.00368 -0.00121 -0.00103 D4 3.13607 0.00001 0.00099 -0.00152 -0.00052 3.13555 D5 -2.91930 -0.00006 -0.00165 0.00312 0.00147 -2.91783 D6 -0.82104 0.00018 -0.00207 0.00421 0.00214 -0.81890 D7 1.27191 -0.00002 -0.00127 0.00279 0.00152 1.27342 D8 0.00333 -0.00008 -0.00147 0.00147 0.00000 0.00334 D9 3.13637 0.00001 0.00048 -0.00067 -0.00019 3.13618 D10 -0.00455 0.00004 0.00053 -0.00042 0.00011 -0.00444 D11 3.13651 0.00003 0.00100 -0.00119 -0.00019 3.13632 D12 -0.00218 -0.00005 -0.00130 0.00147 0.00017 -0.00201 D13 -3.12089 -0.00004 -0.00118 0.00148 0.00030 -3.12059 D14 -0.00075 0.00008 0.00174 -0.00185 -0.00011 -0.00086 D15 -3.13394 -0.00000 -0.00018 0.00026 0.00008 -3.13386 D16 0.00448 0.00001 0.00049 -0.00068 -0.00019 0.00429 D17 -3.13661 0.00001 0.00004 0.00006 0.00010 -3.13651 D18 3.12070 -0.00001 0.00037 -0.00071 -0.00034 3.12036 D19 -0.02039 -0.00000 -0.00008 0.00003 -0.00006 -0.02044 D20 1.79208 0.00004 0.00054 -0.00044 0.00010 1.79218 D21 -0.32304 -0.00001 0.00003 -0.00013 -0.00009 -0.32314 D22 -2.39770 -0.00003 0.00075 -0.00130 -0.00055 -2.39826 D23 -1.32159 0.00005 0.00066 -0.00039 0.00027 -1.32133 D24 2.84647 0.00001 0.00016 -0.00008 0.00008 2.84654 D25 0.77181 -0.00002 0.00088 -0.00126 -0.00038 0.77143 D26 0.00954 0.00003 0.00192 -0.00276 -0.00084 0.00871 D27 -3.08596 0.00003 0.00153 -0.00206 -0.00053 -3.08649 D28 -0.00961 -0.00000 -0.00002 -0.00008 -0.00010 -0.00971 D29 3.14083 -0.00001 -0.00071 0.00105 0.00034 3.14117 D30 1.12649 -0.00002 0.00183 -0.00226 -0.00043 1.12606 D31 -0.98459 -0.00001 0.00257 -0.00280 -0.00023 -0.98483 D32 -3.04452 -0.00011 0.00201 -0.00378 -0.00177 -3.04628 D33 -3.06550 0.00005 0.00203 -0.00202 0.00001 -3.06548 D34 1.10661 0.00006 0.00278 -0.00256 0.00021 1.10682 D35 -0.95331 -0.00005 0.00222 -0.00354 -0.00132 -0.95464 D36 -0.97901 0.00007 0.00191 -0.00179 0.00013 -0.97889 D37 -3.09009 0.00008 0.00266 -0.00233 0.00032 -3.08977 D38 1.13317 -0.00002 0.00210 -0.00331 -0.00121 1.13196 D39 -0.03102 -0.00009 0.00010 -0.00559 -0.00549 -0.03651 D40 -3.12016 -0.00015 -0.00079 -0.00484 -0.00563 -3.12579 D41 2.00721 -0.00021 -0.00063 -0.00513 -0.00576 2.00145 D42 -1.08193 -0.00027 -0.00152 -0.00437 -0.00589 -1.08782 D43 -2.17799 0.00002 -0.00064 -0.00340 -0.00404 -2.18203 D44 1.01605 -0.00003 -0.00153 -0.00264 -0.00417 1.01188 D45 0.12646 -0.00006 0.00088 -0.00232 -0.00144 0.12503 D46 -3.01385 -0.00008 0.00047 -0.00208 -0.00161 -3.01546 D47 -1.90980 0.00019 0.00126 -0.00177 -0.00051 -1.91031 D48 1.23307 0.00018 0.00085 -0.00154 -0.00069 1.23239 D49 2.27089 -0.00020 0.00103 -0.00339 -0.00236 2.26853 D50 -0.86942 -0.00021 0.00062 -0.00315 -0.00253 -0.87196 D51 -3.11044 -0.00002 -0.00059 0.00059 -0.00000 -3.11044 D52 -0.02271 -0.00004 0.00150 -0.00267 -0.00116 -0.02387 D53 -0.01929 0.00005 0.00032 -0.00018 0.00014 -0.01915 D54 3.06843 0.00003 0.00241 -0.00343 -0.00102 3.06741 D55 0.04868 -0.00005 0.00225 -0.00262 -0.00037 0.04831 D56 -3.13202 -0.00001 0.00077 -0.00132 -0.00055 -3.13257 D57 -3.04160 -0.00010 0.00141 -0.00192 -0.00050 -3.04211 D58 0.06088 -0.00006 -0.00006 -0.00062 -0.00068 0.06020 D59 -3.13944 -0.00002 0.00043 -0.00085 -0.00042 -3.13986 D60 -0.04869 -0.00001 -0.00058 0.00105 0.00048 -0.04821 D61 0.05407 0.00000 -0.00157 0.00226 0.00069 0.05476 D62 -3.13836 0.00001 -0.00257 0.00416 0.00159 -3.13677 D63 -3.11627 -0.00001 -0.00046 0.00078 0.00031 -3.11596 D64 0.07666 0.00002 -0.00020 0.00051 0.00031 0.07697 D65 0.07684 -0.00003 0.00057 -0.00117 -0.00060 0.07624 D66 -3.01341 0.00001 0.00083 -0.00144 -0.00061 -3.01401 D67 -0.03539 0.00002 -0.00030 0.00037 0.00008 -0.03531 D68 3.05241 -0.00001 -0.00058 0.00067 0.00009 3.05250 D69 3.06848 0.00008 -0.00142 0.00183 0.00040 3.06888 D70 -0.03312 0.00003 0.00005 0.00052 0.00057 -0.03255 D71 0.06675 -0.00002 0.00043 -0.00104 -0.00061 0.06614 D72 -3.12731 -0.00001 0.00086 -0.00181 -0.00095 -3.12826 D73 -3.07610 -0.00001 0.00084 -0.00128 -0.00044 -3.07655 D74 0.01302 0.00000 0.00127 -0.00204 -0.00078 0.01224 D75 0.00527 -0.00003 -0.00199 0.00303 0.00104 0.00630 D76 3.13749 -0.00002 -0.00126 0.00183 0.00057 3.13806 D77 -3.13009 0.00000 -0.00037 0.00065 0.00028 -3.12980 D78 0.00214 0.00001 0.00036 -0.00054 -0.00018 0.00196 D79 -3.08466 -0.00001 0.00091 -0.00174 -0.00083 -3.08548 D80 0.05676 -0.00000 0.00080 -0.00147 -0.00068 0.05608 D81 0.06682 -0.00001 0.00014 -0.00048 -0.00034 0.06648 D82 -3.07495 -0.00001 0.00003 -0.00022 -0.00019 -3.07514 D83 -3.13945 0.00000 -0.00005 0.00012 0.00008 -3.13937 D84 0.00703 0.00000 -0.00009 0.00014 0.00005 0.00708 D85 0.00232 -0.00000 0.00007 -0.00014 -0.00007 0.00225 D86 -3.13439 -0.00000 0.00003 -0.00013 -0.00010 -3.13449 D87 3.13960 -0.00000 0.00007 -0.00014 -0.00007 3.13953 D88 -0.00086 -0.00000 0.00015 -0.00027 -0.00012 -0.00098 D89 -0.00216 0.00000 -0.00004 0.00012 0.00007 -0.00209 D90 3.14057 0.00000 0.00004 -0.00002 0.00002 3.14059 D91 -0.00082 0.00000 -0.00004 0.00007 0.00003 -0.00079 D92 -3.14075 -0.00000 -0.00004 0.00005 0.00000 -3.14075 D93 3.13600 0.00000 0.00000 0.00006 0.00006 3.13606 D94 -0.00394 0.00000 -0.00000 0.00003 0.00003 -0.00391 D95 -0.00087 -0.00000 -0.00002 0.00003 0.00001 -0.00087 D96 3.14133 -0.00000 -0.00000 -0.00006 -0.00006 3.14127 D97 3.13907 0.00000 -0.00001 0.00005 0.00004 3.13910 D98 -0.00192 -0.00000 0.00000 -0.00003 -0.00003 -0.00195 D99 0.00103 0.00000 0.00004 -0.00005 -0.00000 0.00103 D100 -3.14107 -0.00000 0.00001 -0.00003 -0.00002 -3.14109 D101 -3.14117 0.00001 0.00003 0.00003 0.00006 -3.14111 D102 -0.00009 0.00000 -0.00000 0.00005 0.00005 -0.00004 D103 0.00050 -0.00000 -0.00001 -0.00002 -0.00004 0.00047 D104 3.14095 -0.00000 -0.00009 0.00011 0.00002 3.14097 D105 -3.14058 0.00000 0.00002 -0.00004 -0.00002 -3.14060 D106 -0.00013 -0.00000 -0.00006 0.00009 0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.002092 0.000002 NO RMS Force 0.000191 0.000001 NO Maximum Displacement 0.044057 0.000006 NO RMS Displacement 0.005349 0.000004 NO Predicted change in Energy=-3.479890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177820 5.332337 7.729024 2 9 0 -0.357563 7.451001 1.379959 3 9 0 2.913196 10.173471 4.807247 4 8 0 2.676943 5.923027 5.014279 5 1 0 1.727757 5.729302 4.979610 6 7 0 5.254019 6.049136 1.660406 7 7 0 4.961644 8.129340 2.521187 8 7 0 4.758946 7.180095 3.479391 9 7 0 1.858914 7.718303 8.755319 10 7 0 -0.058958 9.160202 15.994344 11 6 0 5.253419 7.398608 1.456185 12 6 0 4.935469 5.951879 2.942254 13 6 0 4.382796 7.548808 4.830032 14 6 0 2.866069 7.325385 5.115824 15 6 0 1.980458 8.112147 4.082060 16 6 0 1.168431 7.416248 3.175963 17 6 0 0.425207 8.137985 2.249053 18 6 0 0.417981 9.536412 2.228370 19 6 0 1.249261 10.216571 3.104949 20 6 0 2.018237 9.506746 3.989793 21 6 0 2.511442 7.839779 6.463120 22 6 0 2.175245 7.116597 7.593467 23 6 0 1.754873 5.490211 9.364105 24 6 0 1.630237 6.838705 9.745116 25 6 0 1.269933 7.315118 11.094455 26 6 0 1.089828 6.424373 12.166305 27 6 0 0.748180 6.892966 13.428314 28 6 0 0.580896 8.271843 13.639652 29 6 0 0.760632 9.171700 12.574770 30 6 0 1.101834 8.692983 11.317356 31 6 0 0.228023 8.759442 14.940121 32 1 0 5.480899 7.853781 0.501834 33 1 0 4.821943 5.043095 3.514226 34 1 0 1.137267 6.334772 3.139133 35 1 0 -0.276187 10.041764 1.558090 36 1 0 2.511856 8.916626 6.588266 37 1 0 1.610269 4.611500 9.976528 38 1 0 1.218810 5.356969 12.027589 39 1 0 0.611890 6.199022 14.249924 40 1 0 0.631899 10.235734 12.738393 41 1 0 1.241042 9.381784 10.492919 42 1 0 4.632913 8.598388 4.963704 43 1 0 4.951230 6.941842 5.538359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157342 0.000000 3 F 5.702117 5.464065 0.000000 4 O 2.822743 4.975059 4.262037 0.000000 5 H 2.814146 4.502254 4.602783 0.969374 0.000000 6 N 6.841413 5.790831 5.691415 4.231512 4.853239 7 N 6.534101 5.482381 3.687911 4.037721 4.718268 8 N 5.304319 5.537118 3.759029 2.875907 3.680158 9 N 2.616833 7.705852 4.767245 4.229369 4.269579 10 N 9.379298 14.717024 11.619447 11.769719 11.674236 11 C 7.285417 5.611745 4.940256 4.634179 5.256558 12 C 5.558923 5.718769 5.038812 3.065137 3.806544 13 C 4.263663 5.863751 3.008172 2.363694 3.222143 14 C 3.357789 4.936017 2.865141 1.418693 1.965144 15 C 4.589842 3.633842 2.375911 2.479188 2.558789 16 C 5.108026 2.357010 3.647954 2.807975 2.532148 17 C 6.401048 1.356466 4.108242 4.197956 3.867083 18 C 7.143422 2.381220 3.644523 5.091243 4.876363 19 C 6.789702 3.633985 2.380831 4.911043 4.886604 20 C 5.606515 4.084330 1.383367 3.785038 3.915763 21 C 2.828618 5.849861 2.889540 2.408416 2.696123 22 C 1.789404 6.718231 4.201436 2.885917 2.992839 23 C 1.696260 8.488443 6.636232 4.467496 4.391093 24 C 2.575582 8.619867 6.095014 4.931012 4.893908 25 C 4.010213 9.850819 7.099259 6.394227 6.333700 26 C 4.697417 10.931339 8.457904 7.343143 7.248356 27 C 6.079584 12.111851 9.474798 8.686593 8.584538 28 C 6.791641 12.322928 9.330980 9.181906 9.098139 29 C 6.342743 11.381343 8.122284 8.449092 8.394754 30 C 5.032675 10.120485 6.917687 7.062747 7.024401 31 C 8.218678 13.635722 10.577559 10.609656 10.518685 32 H 8.336683 5.917852 5.523644 5.652623 6.216909 33 H 4.983931 6.097572 5.624587 2.761424 3.491736 34 H 4.811936 2.564211 4.546662 2.460957 2.025494 35 H 8.141332 2.598154 4.554836 6.134347 5.858320 36 H 3.776246 6.124384 2.216475 3.386196 3.655354 37 H 2.427548 9.264779 7.704193 5.242309 5.121765 38 H 4.404313 10.965489 8.843244 7.185617 7.076134 39 H 6.762057 12.967008 10.500305 9.467722 9.349039 40 H 7.178228 11.736601 8.252955 9.079845 9.039223 41 H 4.991462 9.451428 5.979107 6.636287 6.631297 42 H 4.933718 6.250166 2.337262 3.314504 4.083116 43 H 3.883468 6.762752 3.889927 2.546571 3.489016 6 7 8 9 10 6 N 0.000000 7 N 2.270171 0.000000 8 N 2.198380 1.363931 0.000000 9 N 8.040563 6.975693 6.044441 0.000000 10 N 15.600264 14.415099 13.555703 7.626322 0.000000 11 C 1.364838 1.324134 2.094186 8.056192 15.578275 12 C 1.324412 2.217954 1.352106 6.810079 14.338574 13 C 3.613112 2.450071 1.449714 4.669752 12.123021 14 C 4.389878 3.430731 2.506393 3.796666 11.413349 15 C 4.564715 3.365129 2.991977 4.691400 12.130958 16 C 4.567049 3.914804 3.611043 5.630028 12.994567 17 C 5.294074 4.544600 4.605712 6.675564 13.791751 18 C 5.989235 4.765550 5.095219 6.926967 13.779371 19 C 5.957542 4.298732 4.655995 6.208036 12.998611 20 C 5.277442 3.566188 3.631157 5.092558 12.187866 21 C 5.813277 4.650395 3.793296 2.386362 9.959654 22 C 6.769013 5.875176 4.858514 1.346111 8.929878 23 C 8.479587 8.004618 6.819825 2.312107 7.792232 24 C 8.894816 8.059105 7.011753 1.343757 6.877178 25 C 10.318766 9.369771 8.377389 2.445611 5.401777 26 C 11.307308 10.532150 9.460233 3.728347 4.843382 27 C 12.629264 11.757863 10.730786 4.873582 3.518002 28 C 13.049170 11.951214 11.039879 5.079020 2.596761 29 C 12.209189 10.945755 10.133062 4.231642 3.516439 30 C 10.839153 9.622287 8.780489 2.843801 4.841482 31 C 14.455353 13.305417 12.424650 6.480398 1.163767 32 H 2.156504 2.103175 3.137023 9.014274 16.504988 33 H 2.153011 3.245081 2.138212 6.588272 14.018812 34 H 4.383590 4.269448 3.734556 5.828934 13.216295 35 H 6.821637 5.658604 6.101894 7.858577 14.464777 36 H 6.326592 4.812735 4.210708 2.560943 9.754113 37 H 9.192475 8.898821 7.663200 3.347447 7.726003 38 H 11.146322 10.586148 9.430167 4.085754 5.642022 39 H 13.418934 12.657400 11.582960 5.835578 3.501659 40 H 12.712726 11.294906 10.587661 4.869077 3.497895 41 H 10.257866 8.885944 8.149396 2.483584 5.657277 42 H 4.218559 2.508776 2.056848 4.779746 12.000180 43 H 3.990880 3.242466 2.081607 4.529254 11.804691 11 12 13 14 15 11 C 0.000000 12 C 2.098218 0.000000 13 C 3.487606 2.533641 0.000000 14 C 4.370099 3.300506 1.559505 0.000000 15 C 4.256364 3.833798 2.578380 1.572250 0.000000 16 C 4.432276 4.048403 3.617411 2.579398 1.401669 17 C 4.948429 5.059847 4.761418 3.851818 2.404036 18 C 5.343027 5.810869 5.141884 4.383967 2.811767 19 C 5.166490 5.639344 4.462277 3.875132 2.432693 20 C 4.618422 4.716425 3.182870 2.597133 1.398158 21 C 5.725598 4.672962 2.500721 1.485116 2.454705 22 C 6.871748 5.532557 3.563237 2.580610 3.655002 23 C 8.855338 7.181190 5.630419 4.759255 5.901308 24 C 9.063516 7.615114 5.677929 4.816066 5.815025 25 C 10.429353 9.041734 6.999109 6.188036 7.093221 26 C 11.532186 10.004765 8.119661 7.326400 8.306432 27 C 12.801748 11.330335 9.357939 8.588943 9.505650 28 C 13.077916 11.780444 9.622194 8.875441 9.660840 29 C 12.122374 10.980979 8.702576 7.967285 8.645042 30 C 10.777466 9.610033 7.359294 6.591043 7.311556 31 C 14.454170 13.190575 10.997348 10.272907 11.017600 32 H 1.081533 3.141715 4.475728 5.329675 5.013767 33 H 3.157555 1.079782 2.864052 3.405790 4.220848 34 H 4.572392 3.822526 3.855707 2.806666 2.181546 35 H 6.129699 6.767897 6.215027 5.469000 3.896959 36 H 6.013220 5.287441 2.909077 2.196725 2.685263 37 H 9.676609 7.895225 6.542255 5.706895 6.865589 38 H 11.497868 9.834164 8.162095 7.372966 8.444084 39 H 13.662451 12.108585 10.236016 9.475326 10.436402 40 H 12.517826 11.525471 9.155926 8.459623 9.014451 41 H 10.084380 9.078854 6.730432 5.981860 6.577068 42 H 3.758615 3.343921 1.087219 2.182983 2.837119 43 H 4.118750 2.778495 1.092360 2.161836 3.509402 16 17 18 19 20 16 C 0.000000 17 C 1.390126 0.000000 18 C 2.440533 1.398598 0.000000 19 C 2.802389 2.394189 1.386374 0.000000 20 C 2.398890 2.727898 2.379981 1.370447 0.000000 21 C 3.576096 4.711653 5.019388 4.303436 3.023141 22 C 4.540684 5.715648 6.142292 5.533000 4.327116 23 C 6.507429 7.707314 8.311302 7.859463 6.714547 24 C 6.610643 7.702675 8.077664 7.459688 6.355528 25 C 7.919789 8.923666 9.179730 8.500063 7.472578 26 C 9.045234 10.086133 10.435455 9.824173 8.787395 27 C 10.274296 11.253012 11.512410 10.856764 9.875757 28 C 10.515039 11.392450 11.482292 10.733530 9.834161 29 C 9.570031 10.382751 10.358495 9.539813 8.683068 30 C 8.241163 9.110432 9.153616 8.353843 7.429346 31 C 11.877877 12.707805 12.736891 11.968185 11.120837 32 H 5.093111 5.356638 5.607612 5.501431 5.185381 33 H 4.369717 5.523613 6.421698 6.300510 5.292553 34 H 1.082552 2.133273 3.405490 3.883565 3.400169 35 H 3.405549 2.143305 1.089278 2.179523 3.385825 36 H 3.962289 4.877413 4.876181 3.926513 2.709975 37 H 7.369499 8.576383 9.257983 8.875007 7.744086 38 H 9.088150 10.197237 10.683341 10.160226 9.081074 39 H 11.154551 12.157934 12.477722 11.864123 10.871483 40 H 9.983859 10.699044 10.535435 9.653225 8.887708 41 H 7.576705 8.376990 8.306871 7.434988 6.550595 42 H 4.073832 5.028528 5.111515 4.185999 2.934305 43 H 4.485035 5.721466 6.183701 5.509075 4.192760 21 22 23 24 25 21 C 0.000000 22 C 1.383366 0.000000 23 C 3.809012 2.440697 0.000000 24 C 3.542622 2.236929 1.406819 0.000000 25 C 4.823471 3.621591 2.561164 1.475637 0.000000 26 C 6.045715 4.750595 3.027750 2.515128 1.405250 27 C 7.247032 6.010988 4.415762 3.787732 2.428443 28 C 7.444212 6.358687 5.234119 4.280468 2.805017 29 C 6.495508 5.571173 4.985003 3.769088 2.428501 30 C 5.126261 4.183844 3.807807 2.487869 1.405864 31 C 8.827192 7.775856 6.641618 5.713450 4.238018 32 H 6.659940 7.858883 9.899978 10.064603 11.411661 33 H 4.675022 5.286267 6.620265 7.227392 8.674026 34 H 3.899012 4.640015 6.312289 6.643491 8.016597 35 H 6.056314 7.140861 9.261518 8.995635 10.038294 36 H 1.084095 2.088980 4.474217 3.880813 4.940945 37 H 4.855711 3.503382 1.080789 2.239284 2.945359 38 H 6.228849 4.865440 2.720159 2.752181 2.169724 39 H 8.181363 6.898873 5.067549 4.662566 3.411110 40 H 6.975123 6.211377 5.930167 4.636399 3.411689 41 H 4.497886 3.796134 4.084432 2.679166 2.152624 42 H 2.706359 3.892491 6.107979 5.913920 7.109327 43 H 2.759354 3.458337 5.192327 5.360638 6.675439 26 27 28 29 30 26 C 0.000000 27 C 1.388874 0.000000 28 C 2.417211 1.404973 0.000000 29 C 2.796967 2.433377 1.405710 0.000000 30 C 2.422282 2.796655 2.416980 1.388049 0.000000 31 C 3.726837 2.457612 1.433001 2.459372 3.727250 32 H 12.545302 13.799119 14.028081 13.029721 11.698546 33 H 9.523396 10.876889 11.442707 10.753283 9.383481 34 H 9.027741 10.311654 10.692179 9.860084 8.511506 35 H 11.290958 12.323412 12.240562 11.099516 9.947936 36 H 6.272799 7.347926 7.339373 6.242602 4.939885 37 H 2.890067 4.226478 5.279791 5.316782 4.326064 38 H 1.084080 2.131387 3.391485 3.880916 3.412785 39 H 2.149576 1.084055 2.161013 3.415418 3.880701 40 H 3.881168 3.415203 2.161421 1.084211 2.149481 41 H 3.401378 3.879907 3.401425 2.146866 1.083293 42 H 8.316084 9.468329 9.581104 8.558714 7.269550 43 H 7.688164 8.939766 9.300520 8.487901 7.161085 31 32 33 34 35 31 C 0.000000 32 H 15.390811 0.000000 33 H 12.863374 4.172372 0.000000 34 H 12.081765 5.303760 3.922494 0.000000 35 H 13.452782 6.248759 7.402978 4.270754 0.000000 36 H 8.659912 6.854890 5.458064 4.522386 5.860187 37 H 6.614626 10.736106 7.229278 7.067062 10.193948 38 H 4.587082 12.539637 9.249780 8.942449 11.566881 39 H 2.679454 14.678401 11.589475 11.124034 13.290523 40 H 2.681448 13.376094 11.384429 10.373943 11.218798 41 H 4.603382 10.960518 8.963773 7.960729 9.086733 42 H 10.906782 4.602369 3.844064 4.546708 6.146609 43 H 10.677335 5.145752 2.778321 4.546551 7.264843 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.627923 2.217164 0.000000 39 H 8.348427 4.666788 2.452790 0.000000 40 H 6.564933 6.341697 4.965084 4.310472 0.000000 41 H 4.132512 4.812338 4.307534 4.963960 2.478395 42 H 2.690607 7.082376 8.488897 10.399975 8.895775 43 H 3.309475 6.024106 7.651986 9.760790 9.019248 41 42 43 41 H 0.000000 42 H 6.533814 0.000000 43 H 6.653306 1.782049 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097262 0.0578187 0.0546294 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6477859542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.002905 -0.002322 0.002380 Rot= 1.000000 0.000086 -0.000007 -0.000123 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.89D-15 for 2925 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2925 229. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74905788 A.U. after 10 cycles NFock= 10 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 -0.000140962 -0.000120306 0.000000284 2 9 0.000065897 0.000011269 0.000097008 3 9 -0.000095535 0.000113569 -0.000151064 4 8 -0.000205417 -0.000305893 0.000024196 5 1 0.000162744 -0.000009253 -0.000100460 6 7 -0.000106257 -0.000345786 0.000023477 7 7 -0.000203480 0.000364953 0.000026537 8 7 0.000104837 0.000021861 -0.000201271 9 7 -0.000041546 0.000017313 -0.000238399 10 7 -0.000008273 -0.000133359 0.000135668 11 6 0.000077231 -0.000116554 0.000568873 12 6 0.000048087 -0.000023986 -0.000359269 13 6 0.000112068 0.000000248 -0.000025932 14 6 0.000120908 0.000414526 -0.000142537 15 6 -0.000118437 -0.000408912 -0.000121304 16 6 0.000077616 0.000123718 0.000024501 17 6 -0.000061764 -0.000299765 -0.000129806 18 6 0.000071964 0.000409711 0.000045874 19 6 0.000080066 -0.000311143 0.000072770 20 6 -0.000121846 0.000503273 0.000036012 21 6 0.000004086 0.000016180 0.000127104 22 6 0.000105210 0.000164448 0.000110712 23 6 0.000121929 0.000094889 0.000156025 24 6 -0.000059717 -0.000228172 -0.000028910 25 6 -0.000008228 -0.000023462 0.000052505 26 6 -0.000002863 -0.000096230 0.000055531 27 6 0.000010447 -0.000109669 0.000000137 28 6 -0.000005462 -0.000165164 0.000112221 29 6 0.000011580 0.000120379 -0.000064499 30 6 -0.000025150 0.000128798 0.000094635 31 6 0.000028104 0.000275852 -0.000302531 32 1 -0.000031225 -0.000022834 0.000080854 33 1 0.000025945 0.000045182 -0.000031502 34 1 -0.000010033 -0.000001987 0.000030605 35 1 0.000004671 -0.000017975 0.000038169 36 1 0.000014575 -0.000061729 0.000012932 37 1 0.000009400 0.000030164 -0.000023837 38 1 -0.000013824 0.000060779 0.000025685 39 1 0.000010705 -0.000000235 -0.000043389 40 1 0.000009865 -0.000019769 -0.000024036 41 1 -0.000014410 -0.000008635 0.000051782 42 1 0.000010581 -0.000117987 0.000050191 43 1 -0.000014086 0.000031693 -0.000065541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568873 RMS 0.000147383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463786 RMS 0.000104749 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= -2.99D-05 DEPred=-3.48D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 2.1213D-01 9.8239D-02 Trust test= 8.58D-01 RLast= 3.27D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00823 0.01001 0.01069 0.01080 Eigenvalues --- 0.01240 0.01442 0.01492 0.01594 0.01628 Eigenvalues --- 0.01654 0.01733 0.01760 0.01918 0.01965 Eigenvalues --- 0.02020 0.02021 0.02072 0.02085 0.02086 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02165 0.02167 0.02222 0.02238 0.02261 Eigenvalues --- 0.02299 0.02405 0.02417 0.02450 0.02595 Eigenvalues --- 0.03336 0.04387 0.05453 0.06700 0.07263 Eigenvalues --- 0.07748 0.08172 0.09429 0.12379 0.13038 Eigenvalues --- 0.15728 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16056 Eigenvalues --- 0.16198 0.17230 0.19219 0.21976 0.22074 Eigenvalues --- 0.22636 0.22966 0.23376 0.23506 0.23617 Eigenvalues --- 0.23692 0.24002 0.24442 0.24898 0.24975 Eigenvalues --- 0.24994 0.24999 0.25077 0.25258 0.25758 Eigenvalues --- 0.25903 0.26409 0.27272 0.31271 0.31783 Eigenvalues --- 0.33209 0.34334 0.34767 0.34997 0.35054 Eigenvalues --- 0.35235 0.35368 0.35391 0.35410 0.35539 Eigenvalues --- 0.35618 0.35844 0.35873 0.35946 0.36700 Eigenvalues --- 0.38637 0.40568 0.41132 0.41373 0.41887 Eigenvalues --- 0.42640 0.42939 0.43715 0.44782 0.44829 Eigenvalues --- 0.45753 0.45803 0.46146 0.46151 0.47494 Eigenvalues --- 0.48097 0.48957 0.50218 0.50471 0.51844 Eigenvalues --- 0.52387 0.52951 0.53463 0.54690 0.54925 Eigenvalues --- 0.58535 0.63146 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.12839865D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88244 0.00041 0.13883 -0.02168 Iteration 1 RMS(Cart)= 0.00384911 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38148 0.00012 -0.00014 0.00074 0.00061 3.38209 R2 3.20547 0.00005 -0.00012 0.00064 0.00052 3.20599 R3 2.56335 -0.00011 0.00012 -0.00054 -0.00042 2.56293 R4 2.61418 -0.00010 -0.00012 -0.00034 -0.00046 2.61373 R5 1.83185 -0.00015 -0.00008 -0.00001 -0.00009 1.83176 R6 2.68094 0.00032 -0.00013 0.00094 0.00082 2.68176 R7 2.57917 0.00011 0.00003 0.00010 0.00012 2.57930 R8 2.50278 -0.00039 0.00000 -0.00045 -0.00045 2.50233 R9 2.57746 -0.00022 -0.00010 -0.00001 -0.00011 2.57734 R10 2.50225 -0.00008 0.00000 -0.00011 -0.00011 2.50214 R11 2.55511 0.00016 -0.00004 0.00032 0.00028 2.55539 R12 2.73956 -0.00010 0.00010 -0.00043 -0.00033 2.73923 R13 2.54378 -0.00010 0.00001 -0.00031 -0.00030 2.54348 R14 2.53933 0.00014 0.00012 0.00014 0.00026 2.53959 R15 2.19920 0.00008 0.00002 0.00001 0.00003 2.19923 R16 2.04380 -0.00009 -0.00004 -0.00009 -0.00012 2.04368 R17 2.04049 -0.00006 -0.00003 -0.00003 -0.00007 2.04042 R18 2.94704 -0.00001 0.00002 -0.00017 -0.00015 2.94689 R19 2.05455 -0.00010 -0.00001 -0.00015 -0.00016 2.05439 R20 2.06426 -0.00007 -0.00003 -0.00006 -0.00009 2.06418 R21 2.97112 0.00016 0.00027 0.00013 0.00040 2.97152 R22 2.80646 0.00017 -0.00014 0.00052 0.00038 2.80684 R23 2.64877 -0.00010 -0.00001 -0.00016 -0.00017 2.64860 R24 2.64214 0.00046 -0.00004 0.00082 0.00078 2.64291 R25 2.62696 -0.00004 -0.00003 0.00002 -0.00000 2.62695 R26 2.04573 0.00000 -0.00004 0.00008 0.00004 2.04577 R27 2.64297 0.00023 -0.00002 0.00053 0.00051 2.64347 R28 2.61987 -0.00016 0.00010 -0.00072 -0.00063 2.61924 R29 2.05844 -0.00004 0.00000 -0.00010 -0.00010 2.05834 R30 2.58977 -0.00024 0.00011 -0.00067 -0.00056 2.58921 R31 2.61418 0.00006 0.00013 -0.00003 0.00010 2.61428 R32 2.04864 -0.00006 0.00001 -0.00015 -0.00014 2.04851 R33 2.65850 -0.00013 -0.00000 -0.00044 -0.00044 2.65806 R34 2.04240 -0.00004 -0.00001 -0.00007 -0.00007 2.04232 R35 2.78855 0.00010 0.00000 0.00020 0.00020 2.78875 R36 2.65554 0.00005 0.00003 0.00004 0.00007 2.65560 R37 2.65670 0.00012 -0.00005 0.00028 0.00023 2.65693 R38 2.62459 -0.00007 0.00005 -0.00022 -0.00018 2.62442 R39 2.04861 -0.00007 -0.00004 -0.00003 -0.00007 2.04854 R40 2.65501 0.00008 -0.00002 0.00017 0.00015 2.65517 R41 2.04857 -0.00003 -0.00003 -0.00000 -0.00003 2.04854 R42 2.65641 0.00004 0.00001 0.00006 0.00006 2.65647 R43 2.70798 -0.00011 -0.00000 -0.00019 -0.00019 2.70779 R44 2.62303 -0.00012 0.00004 -0.00025 -0.00021 2.62282 R45 2.04886 -0.00002 -0.00003 0.00003 -0.00000 2.04886 R46 2.04713 -0.00005 -0.00000 -0.00008 -0.00008 2.04704 A1 1.55065 0.00002 0.00014 -0.00031 -0.00017 1.55048 A2 1.90778 0.00009 0.00015 -0.00000 0.00015 1.90793 A3 1.78987 -0.00029 -0.00029 -0.00018 -0.00047 1.78940 A4 1.78618 -0.00040 -0.00032 -0.00036 -0.00067 1.78551 A5 1.91103 0.00020 0.00019 0.00010 0.00028 1.91131 A6 2.11306 -0.00019 -0.00006 -0.00042 -0.00048 2.11258 A7 2.25883 -0.00002 -0.00013 0.00030 0.00017 2.25900 A8 1.96401 0.00005 0.00011 -0.00010 0.00001 1.96402 A9 2.01019 0.00042 0.00036 0.00039 0.00075 2.01094 A10 2.15084 -0.00019 -0.00017 -0.00014 -0.00032 2.15053 A11 2.12212 -0.00022 -0.00018 -0.00023 -0.00041 2.12170 A12 1.92750 0.00007 0.00006 0.00005 0.00011 1.92761 A13 2.21402 -0.00004 -0.00002 -0.00003 -0.00005 2.21397 A14 2.14166 -0.00003 -0.00004 -0.00002 -0.00005 2.14161 A15 1.96779 -0.00012 0.00006 -0.00041 -0.00035 1.96744 A16 1.87589 0.00006 -0.00013 0.00057 0.00044 1.87633 A17 1.90475 0.00001 0.00002 -0.00009 -0.00007 1.90469 A18 1.91720 0.00004 0.00003 0.00016 0.00019 1.91739 A19 1.88353 0.00004 0.00012 -0.00020 -0.00008 1.88345 A20 1.91450 -0.00004 -0.00010 -0.00003 -0.00014 1.91436 A21 1.83191 -0.00011 0.00006 -0.00089 -0.00083 1.83107 A22 1.95249 -0.00008 -0.00003 -0.00073 -0.00076 1.95173 A23 1.95571 0.00008 0.00040 -0.00054 -0.00014 1.95557 A24 1.93440 0.00016 -0.00021 0.00096 0.00075 1.93515 A25 1.92716 -0.00003 -0.00022 0.00071 0.00050 1.92765 A26 1.86363 -0.00001 -0.00001 0.00051 0.00050 1.86413 A27 2.09777 -0.00025 -0.00016 -0.00048 -0.00064 2.09713 A28 2.12622 0.00034 0.00013 0.00057 0.00071 2.12692 A29 2.05806 -0.00009 0.00003 -0.00007 -0.00005 2.05801 A30 2.07488 0.00010 0.00004 0.00039 0.00044 2.07532 A31 2.13490 -0.00007 -0.00008 -0.00022 -0.00031 2.13459 A32 2.07213 -0.00003 0.00006 -0.00019 -0.00013 2.07200 A33 2.06325 -0.00004 -0.00001 -0.00003 -0.00004 2.06321 A34 2.08740 0.00009 0.00007 0.00018 0.00025 2.08765 A35 2.13146 -0.00005 -0.00007 -0.00014 -0.00021 2.13125 A36 2.06928 -0.00005 0.00009 -0.00077 -0.00067 2.06861 A37 2.06720 0.00002 -0.00010 0.00048 0.00038 2.06758 A38 2.14549 0.00003 -0.00000 0.00027 0.00027 2.14576 A39 2.08355 0.00018 -0.00011 0.00155 0.00144 2.08499 A40 2.04791 0.00028 0.00003 0.00106 0.00109 2.04900 A41 2.08853 -0.00020 -0.00003 -0.00017 -0.00020 2.08833 A42 2.14609 -0.00008 -0.00000 -0.00094 -0.00094 2.14515 A43 2.23729 0.00023 0.00039 0.00008 0.00047 2.23776 A44 2.03609 -0.00010 -0.00018 0.00012 -0.00006 2.03603 A45 2.00981 -0.00013 -0.00021 -0.00020 -0.00040 2.00940 A46 1.96131 -0.00006 -0.00013 0.00012 -0.00002 1.96129 A47 2.19299 0.00017 0.00021 0.00008 0.00029 2.19328 A48 2.12785 -0.00010 -0.00007 -0.00019 -0.00025 2.12760 A49 1.95236 -0.00000 -0.00002 0.00001 -0.00001 1.95235 A50 2.09890 -0.00000 -0.00008 0.00010 0.00003 2.09893 A51 2.23192 0.00000 0.00009 -0.00013 -0.00003 2.23188 A52 1.99640 -0.00000 -0.00010 0.00027 0.00017 1.99658 A53 2.09875 0.00003 0.00006 -0.00015 -0.00010 2.09865 A54 2.18799 -0.00003 0.00004 -0.00011 -0.00007 2.18793 A55 2.12247 -0.00004 -0.00002 -0.00009 -0.00010 2.12237 A56 2.08357 0.00003 0.00000 0.00010 0.00010 2.08367 A57 2.07714 0.00001 0.00001 -0.00001 0.00000 2.07715 A58 2.10684 -0.00002 -0.00000 0.00000 -0.00000 2.10684 A59 2.10746 0.00003 0.00002 0.00003 0.00005 2.10751 A60 2.06887 -0.00001 -0.00002 -0.00003 -0.00005 2.06882 A61 2.09104 -0.00003 -0.00004 -0.00002 -0.00005 2.09099 A62 2.09859 -0.00002 0.00000 -0.00007 -0.00006 2.09852 A63 2.09356 0.00004 0.00004 0.00008 0.00012 2.09367 A64 2.09333 0.00007 0.00005 0.00006 0.00011 2.09344 A65 2.09413 0.00004 -0.00003 0.00001 -0.00002 2.09412 A66 2.09572 -0.00011 -0.00002 -0.00007 -0.00009 2.09563 A67 2.09082 -0.00005 -0.00003 -0.00005 -0.00008 2.09073 A68 2.09293 0.00005 0.00004 0.00007 0.00011 2.09304 A69 2.09944 0.00000 -0.00001 -0.00002 -0.00003 2.09941 A70 2.10719 0.00002 0.00001 0.00002 0.00003 2.10722 A71 2.07962 0.00002 0.00005 -0.00003 0.00002 2.07964 A72 2.09638 -0.00004 -0.00005 0.00000 -0.00005 2.09633 A73 3.14601 -0.00038 0.00110 -0.00595 -0.00485 3.14115 A74 3.14112 0.00002 0.00014 0.00071 0.00084 3.14196 D1 -0.00431 -0.00009 -0.00115 -0.00239 -0.00354 -0.00786 D2 3.08881 -0.00007 -0.00087 -0.00221 -0.00308 3.08573 D3 -0.00103 0.00008 0.00115 0.00237 0.00353 0.00249 D4 3.13555 0.00002 0.00041 0.00056 0.00097 3.13652 D5 -2.91783 0.00001 -0.00031 0.00334 0.00303 -2.91480 D6 -0.81890 0.00009 -0.00054 0.00355 0.00300 -0.81590 D7 1.27342 0.00007 -0.00030 0.00332 0.00302 1.27644 D8 0.00334 -0.00008 -0.00049 -0.00167 -0.00217 0.00117 D9 3.13618 0.00002 0.00016 0.00023 0.00039 3.13658 D10 -0.00444 0.00003 0.00015 0.00063 0.00078 -0.00367 D11 3.13632 0.00004 0.00027 0.00067 0.00093 3.13726 D12 -0.00201 -0.00007 -0.00047 -0.00144 -0.00191 -0.00392 D13 -3.12059 -0.00005 -0.00040 -0.00076 -0.00116 -3.12174 D14 -0.00086 0.00009 0.00061 0.00195 0.00256 0.00170 D15 -3.13386 -0.00000 -0.00004 0.00008 0.00005 -3.13381 D16 0.00429 0.00002 0.00021 0.00052 0.00073 0.00502 D17 -3.13651 0.00001 0.00010 0.00048 0.00058 -3.13594 D18 3.12036 0.00000 0.00013 -0.00025 -0.00012 3.12024 D19 -0.02044 -0.00001 0.00002 -0.00029 -0.00027 -0.02071 D20 1.79218 0.00000 -0.00004 -0.00014 -0.00018 1.79199 D21 -0.32314 -0.00002 -0.00003 -0.00047 -0.00051 -0.32364 D22 -2.39826 -0.00001 0.00015 -0.00071 -0.00056 -2.39881 D23 -1.32133 0.00002 0.00004 0.00070 0.00074 -1.32059 D24 2.84654 0.00000 0.00005 0.00036 0.00041 2.84696 D25 0.77143 0.00001 0.00023 0.00013 0.00036 0.77179 D26 0.00871 0.00007 0.00082 0.00173 0.00255 0.01126 D27 -3.08649 0.00004 0.00055 0.00154 0.00209 -3.08439 D28 -0.00971 -0.00000 0.00007 0.00010 0.00017 -0.00954 D29 3.14117 -0.00002 -0.00029 -0.00054 -0.00082 3.14035 D30 1.12606 -0.00004 0.00063 0.00176 0.00239 1.12845 D31 -0.98483 0.00004 0.00075 0.00265 0.00340 -0.98143 D32 -3.04628 -0.00003 0.00102 0.00097 0.00199 -3.04429 D33 -3.06548 -0.00001 0.00053 0.00232 0.00285 -3.06263 D34 1.10682 0.00007 0.00064 0.00321 0.00386 1.11068 D35 -0.95464 -0.00000 0.00092 0.00153 0.00245 -0.95218 D36 -0.97889 -0.00001 0.00049 0.00226 0.00275 -0.97614 D37 -3.08977 0.00007 0.00061 0.00315 0.00375 -3.08601 D38 1.13196 0.00001 0.00089 0.00147 0.00235 1.13431 D39 -0.03651 0.00002 0.00108 -0.00478 -0.00370 -0.04022 D40 -3.12579 0.00000 0.00098 -0.00509 -0.00412 -3.12990 D41 2.00145 -0.00007 0.00100 -0.00574 -0.00474 1.99671 D42 -1.08782 -0.00008 0.00090 -0.00604 -0.00515 -1.09297 D43 -2.18203 -0.00002 0.00061 -0.00401 -0.00340 -2.18543 D44 1.01188 -0.00003 0.00051 -0.00432 -0.00381 1.00807 D45 0.12503 0.00000 0.00056 0.00023 0.00079 0.12581 D46 -3.01546 -0.00001 0.00056 -0.00039 0.00017 -3.01530 D47 -1.91031 0.00011 0.00037 0.00122 0.00159 -1.90872 D48 1.23239 0.00010 0.00038 0.00059 0.00097 1.23335 D49 2.26853 -0.00006 0.00076 -0.00066 0.00010 2.26863 D50 -0.87196 -0.00007 0.00076 -0.00128 -0.00053 -0.87248 D51 -3.11044 -0.00001 -0.00006 -0.00023 -0.00028 -3.11072 D52 -0.02387 0.00000 0.00044 -0.00080 -0.00036 -0.02423 D53 -0.01915 0.00002 0.00005 0.00009 0.00014 -0.01901 D54 3.06741 0.00003 0.00054 -0.00048 0.00006 3.06747 D55 0.04831 0.00003 0.00038 0.00100 0.00138 0.04969 D56 -3.13257 -0.00001 0.00022 -0.00022 -0.00000 -3.13257 D57 -3.04211 0.00002 0.00028 0.00071 0.00099 -3.04112 D58 0.06020 -0.00002 0.00012 -0.00051 -0.00039 0.05981 D59 -3.13986 0.00001 0.00021 -0.00011 0.00010 -3.13976 D60 -0.04821 -0.00001 -0.00021 0.00019 -0.00002 -0.04823 D61 0.05476 -0.00000 -0.00026 0.00044 0.00018 0.05494 D62 -3.13677 -0.00002 -0.00068 0.00074 0.00006 -3.13671 D63 -3.11596 -0.00002 -0.00022 0.00016 -0.00006 -3.11602 D64 0.07697 -0.00000 -0.00011 0.00053 0.00041 0.07738 D65 0.07624 0.00000 0.00020 -0.00013 0.00007 0.07631 D66 -3.01401 0.00002 0.00031 0.00023 0.00054 -3.01347 D67 -0.03531 -0.00000 -0.00004 -0.00025 -0.00029 -0.03560 D68 3.05250 -0.00002 -0.00015 -0.00063 -0.00078 3.05171 D69 3.06888 -0.00002 -0.00029 -0.00063 -0.00092 3.06796 D70 -0.03255 0.00001 -0.00013 0.00059 0.00046 -0.03208 D71 0.06614 -0.00000 0.00014 -0.00042 -0.00028 0.06586 D72 -3.12826 0.00003 0.00044 -0.00021 0.00024 -3.12802 D73 -3.07655 0.00001 0.00014 0.00020 0.00034 -3.07620 D74 0.01224 0.00004 0.00044 0.00041 0.00085 0.01309 D75 0.00630 -0.00007 -0.00097 -0.00198 -0.00295 0.00335 D76 3.13806 -0.00005 -0.00060 -0.00131 -0.00190 3.13616 D77 -3.12980 -0.00000 -0.00016 -0.00000 -0.00016 -3.12996 D78 0.00196 0.00002 0.00022 0.00067 0.00089 0.00285 D79 -3.08548 0.00001 0.00040 -0.00016 0.00024 -3.08525 D80 0.05608 0.00001 0.00034 -0.00008 0.00026 0.05635 D81 0.06648 -0.00002 0.00000 -0.00088 -0.00087 0.06561 D82 -3.07514 -0.00002 -0.00005 -0.00079 -0.00085 -3.07599 D83 -3.13937 0.00000 -0.00002 0.00009 0.00007 -3.13930 D84 0.00708 -0.00000 -0.00002 0.00002 0.00000 0.00708 D85 0.00225 0.00000 0.00004 0.00001 0.00004 0.00229 D86 -3.13449 -0.00000 0.00004 -0.00006 -0.00002 -3.13451 D87 3.13953 -0.00000 0.00002 -0.00005 -0.00003 3.13950 D88 -0.00098 0.00000 0.00005 -0.00005 -0.00000 -0.00098 D89 -0.00209 -0.00000 -0.00003 0.00003 -0.00000 -0.00209 D90 3.14059 0.00000 -0.00000 0.00003 0.00002 3.14061 D91 -0.00079 -0.00000 -0.00002 -0.00001 -0.00003 -0.00081 D92 -3.14075 -0.00000 -0.00001 -0.00004 -0.00005 -3.14080 D93 3.13606 0.00000 -0.00002 0.00005 0.00004 3.13609 D94 -0.00391 0.00000 -0.00001 0.00002 0.00001 -0.00389 D95 -0.00087 -0.00000 -0.00001 -0.00002 -0.00003 -0.00090 D96 3.14127 -0.00000 0.00000 -0.00006 -0.00006 3.14121 D97 3.13910 -0.00000 -0.00002 0.00001 -0.00001 3.13910 D98 -0.00195 -0.00000 -0.00000 -0.00003 -0.00004 -0.00198 D99 0.00103 0.00000 0.00002 0.00006 0.00008 0.00110 D100 -3.14109 0.00000 0.00001 -0.00001 0.00000 -3.14109 D101 -3.14111 0.00000 0.00000 0.00010 0.00010 -3.14101 D102 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D104 3.14097 -0.00000 -0.00002 -0.00006 -0.00008 3.14088 D105 -3.14060 0.00000 0.00001 0.00000 0.00001 -3.14058 D106 -0.00010 -0.00000 -0.00001 0.00001 -0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000464 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.016490 0.000006 NO RMS Displacement 0.003850 0.000004 NO Predicted change in Energy=-5.640206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174158 5.331148 7.729746 2 9 0 -0.348837 7.449368 1.372926 3 9 0 2.907061 10.176137 4.811016 4 8 0 2.674676 5.922323 5.013624 5 1 0 1.725437 5.729780 4.975371 6 7 0 5.249535 6.051950 1.657823 7 7 0 4.962607 8.130976 2.524699 8 7 0 4.757873 7.179308 3.479975 9 7 0 1.856377 7.717775 8.755225 10 7 0 -0.055996 9.157555 15.997024 11 6 0 5.254030 7.402191 1.458341 12 6 0 4.930635 5.952022 2.939132 13 6 0 4.382694 7.545359 4.831424 14 6 0 2.865415 7.324832 5.116107 15 6 0 1.980958 8.112261 4.081545 16 6 0 1.172854 7.416063 3.172318 17 6 0 0.429946 8.137132 2.244637 18 6 0 0.419205 9.535834 2.226156 19 6 0 1.246796 10.215732 3.105896 20 6 0 2.015471 9.507524 3.991835 21 6 0 2.510272 7.838782 6.463660 22 6 0 2.173130 7.115708 7.593858 23 6 0 1.755768 5.490076 9.366184 24 6 0 1.629237 6.838523 9.745867 25 6 0 1.269711 7.315660 11.095274 26 6 0 1.091522 6.425435 12.167922 27 6 0 0.750544 6.894498 13.429836 28 6 0 0.582026 8.273436 13.640330 29 6 0 0.759897 9.172841 12.574709 30 6 0 1.100388 8.693623 11.317417 31 6 0 0.229767 8.761558 14.940657 32 1 0 5.482923 7.859508 0.505427 33 1 0 4.814362 5.041960 3.508447 34 1 0 1.144632 6.334545 3.133723 35 1 0 -0.274810 10.040833 1.555535 36 1 0 2.511658 8.915484 6.589418 37 1 0 1.612730 4.611794 9.979522 38 1 0 1.221435 5.358098 12.029863 39 1 0 0.615706 6.200927 14.251977 40 1 0 0.630222 10.236860 12.737668 41 1 0 1.238082 9.381995 10.492426 42 1 0 4.635574 8.593762 4.968408 43 1 0 4.949327 6.934823 5.538052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.159715 0.000000 3 F 5.703512 5.464119 0.000000 4 O 2.824416 4.972743 4.264972 0.000000 5 H 2.819015 4.498577 4.603622 0.969325 0.000000 6 N 6.844396 5.777171 5.695501 4.231796 4.850689 7 N 6.535060 5.477463 3.692587 4.038258 4.717076 8 N 5.305830 5.530919 3.765389 2.876073 3.678723 9 N 2.616978 7.709302 4.764899 4.229993 4.272770 10 N 9.378852 14.726435 11.616539 11.771082 11.679040 11 C 7.287342 5.603716 4.944034 4.634988 5.255229 12 C 5.561801 5.706826 5.044001 3.064922 3.803808 13 C 4.263876 5.861553 3.016438 2.363212 3.221500 14 C 3.359125 4.935416 2.867883 1.419125 1.965591 15 C 4.591436 3.633729 2.376842 2.479081 2.557426 16 C 5.110737 2.356790 3.648398 2.806624 2.529802 17 C 6.403299 1.356246 4.108520 4.196603 3.864006 18 C 7.144841 2.381434 3.644300 5.090638 4.873445 19 C 6.789636 3.633455 2.380228 4.910360 4.883421 20 C 5.607074 4.084683 1.383125 3.785799 3.914436 21 C 2.829165 5.851642 2.889966 2.408827 2.697936 22 C 1.789727 6.720985 4.201082 2.886750 2.996282 23 C 1.696536 8.494725 6.635827 4.469453 4.397456 24 C 2.575628 8.625082 6.093049 4.932189 4.898592 25 C 4.010373 9.857060 7.096136 6.395451 6.338448 26 C 4.697549 10.938692 8.455058 7.344622 7.253866 27 C 6.079618 12.119636 9.471207 8.687924 8.589817 28 C 6.791682 12.330238 9.326459 9.182972 9.102697 29 C 6.342901 11.387694 8.117379 8.449985 8.398623 30 C 5.032951 10.126268 6.913404 7.063730 7.028271 31 C 8.218613 13.643311 10.572538 10.610599 10.523100 32 H 8.338544 5.910177 5.526294 5.653563 6.215693 33 H 4.987352 6.083969 5.629765 2.760227 3.488040 34 H 4.815616 2.563920 4.547229 2.458656 2.023546 35 H 8.142448 2.598945 4.554203 6.133512 5.855035 36 H 3.776469 6.127292 2.215469 3.386549 3.656775 37 H 2.427790 9.272166 7.703938 5.244556 5.128755 38 H 4.404476 10.973124 8.841187 7.187341 7.082233 39 H 6.762010 12.975318 10.496873 9.469115 9.354619 40 H 7.178372 11.742488 8.247393 9.080522 9.042484 41 H 4.991793 9.456143 5.974493 6.637048 6.634311 42 H 4.932363 6.251517 2.348710 3.314174 4.083055 43 H 3.882894 6.758962 3.899429 2.544449 3.487436 6 7 8 9 10 6 N 0.000000 7 N 2.270716 0.000000 8 N 2.198388 1.363871 0.000000 9 N 8.041244 6.974156 6.044574 0.000000 10 N 15.601479 14.413320 13.555932 7.627175 0.000000 11 C 1.364904 1.324075 2.093527 8.055319 15.577259 12 C 1.324174 2.218247 1.352253 6.811452 14.340518 13 C 3.612953 2.449536 1.449539 4.669927 12.123192 14 C 4.389076 3.429793 2.505893 3.796806 11.414371 15 C 4.561020 3.363681 2.990575 4.691953 12.133444 16 C 4.557832 3.910594 3.605977 5.632680 13.000613 17 C 5.284010 4.541308 4.601568 6.678197 13.798751 18 C 5.982687 4.765003 5.094047 6.928170 13.784256 19 C 5.954487 4.300145 4.656980 6.206956 12.999931 20 C 5.277099 3.568330 3.633642 5.091012 12.187618 21 C 5.813123 4.649166 3.793282 2.386104 9.960418 22 C 6.769961 5.874379 4.858906 1.345953 8.930360 23 C 8.481801 8.004005 6.820087 2.312150 7.791081 24 C 8.896163 8.057733 7.011840 1.343893 6.877128 25 C 10.319954 9.367870 8.377270 2.445753 5.401595 26 C 11.308879 10.530239 9.459961 3.728491 4.841828 27 C 12.630562 11.755525 10.730308 4.873668 3.516019 28 C 13.049947 11.948516 11.039367 5.079073 2.596680 29 C 12.209636 10.943078 10.132727 4.231778 3.518260 30 C 10.839816 9.620041 8.780423 2.844051 4.842642 31 C 14.455923 13.302384 12.423947 6.480348 1.163781 32 H 2.156328 2.102827 3.136289 9.012829 16.503155 33 H 2.152734 3.245267 2.138283 6.590777 14.022235 34 H 4.371312 4.263216 3.726798 5.832768 13.224046 35 H 6.814692 5.658388 6.100794 7.859650 14.470130 36 H 6.325854 4.810878 4.210513 2.560199 9.754717 37 H 9.195166 8.898355 7.663430 3.347444 7.723918 38 H 11.148374 10.584582 9.429940 4.085888 5.639688 39 H 13.420405 12.655026 11.582348 5.835613 3.498289 40 H 12.712769 11.291990 10.587303 4.869199 3.501313 41 H 10.258224 8.883795 8.149553 2.483905 5.659117 42 H 4.218736 2.508552 2.056956 4.778208 11.998294 43 H 3.990710 3.242107 2.081372 4.530955 11.806096 11 12 13 14 15 11 C 0.000000 12 C 2.097693 0.000000 13 C 3.486748 2.533718 0.000000 14 C 4.369293 3.299842 1.559427 0.000000 15 C 4.254222 3.830448 2.579153 1.572459 0.000000 16 C 4.426501 4.039643 3.615581 2.579032 1.401577 17 C 4.942690 5.051062 4.760869 3.851841 2.404264 18 C 5.340179 5.805605 5.143798 4.384552 2.812135 19 C 5.166080 5.637172 4.465669 3.875330 2.432175 20 C 4.619446 4.716774 3.187279 2.598180 1.398570 21 C 5.724687 4.673362 2.501251 1.485318 2.455491 22 C 6.871579 5.533938 3.563400 2.581132 3.656008 23 C 8.855959 7.183326 5.629297 4.760336 5.903726 24 C 9.063109 7.616873 5.677402 4.816566 5.816413 25 C 10.428460 9.043480 6.998518 6.188441 7.094565 26 C 11.531507 10.006671 8.118513 7.326916 8.308187 27 C 12.800618 11.332091 9.356753 8.589292 9.507229 28 C 13.076221 11.781978 9.621435 8.875590 9.661954 29 C 12.120482 10.982398 8.702403 7.967376 8.645788 30 C 10.775988 9.611598 7.359358 6.591293 7.312402 31 C 14.452126 13.191976 10.996478 10.272906 11.018556 32 H 1.081469 3.141090 4.474756 5.328752 5.011613 33 H 3.157045 1.079746 2.864194 3.405065 4.217033 34 H 4.564420 3.810250 3.851403 2.805639 2.181303 35 H 6.126985 6.762349 6.217007 5.469493 3.897256 36 H 6.011540 5.287546 2.910079 2.196807 2.686305 37 H 9.677599 7.897582 6.540751 5.708117 6.868406 38 H 11.497705 9.836275 8.160588 7.373651 8.446186 39 H 13.661413 12.110368 10.234477 9.475678 10.438141 40 H 12.515517 11.526695 9.156087 8.459562 9.014814 41 H 10.082766 9.080303 6.731179 5.982051 6.577498 42 H 3.758045 3.344220 1.087135 2.182993 2.839957 43 H 4.117684 2.778602 1.092314 2.161674 3.509842 16 17 18 19 20 16 C 0.000000 17 C 1.390123 0.000000 18 C 2.440622 1.398865 0.000000 19 C 2.801433 2.393656 1.386042 0.000000 20 C 2.399129 2.728472 2.380439 1.370149 0.000000 21 C 3.577752 4.713483 5.020856 4.303585 3.023152 22 C 4.543213 5.718056 6.143736 5.532635 4.326686 23 C 6.512541 7.712401 8.314720 7.860159 6.714981 24 C 6.614634 7.706694 8.079958 7.459291 6.354654 25 C 7.924184 8.928258 9.182254 8.499477 7.471230 26 C 9.050350 10.091539 10.438645 9.823990 8.786430 27 C 10.279447 11.258578 11.515593 10.856362 9.874401 28 C 10.519669 11.397522 11.484926 10.732602 9.832151 29 C 9.574014 10.387104 10.360520 9.538507 8.680680 30 C 8.245001 9.114521 9.155564 8.352684 7.427245 31 C 11.882490 12.712942 12.739463 11.967061 11.118539 32 H 5.087794 5.351121 5.604661 5.500818 5.185963 33 H 4.360038 5.513656 6.415339 6.297419 5.292326 34 H 1.082575 2.133207 3.405610 3.882632 3.400370 35 H 3.405750 2.143740 1.089225 2.179333 3.386054 36 H 3.964496 4.880212 4.878653 3.927525 2.710009 37 H 7.375327 8.582274 9.262039 8.876079 7.744855 38 H 9.093607 10.202947 10.686895 10.160436 9.080646 39 H 11.160009 12.163864 12.481209 11.863897 10.870301 40 H 9.987355 10.702927 10.536975 9.651510 8.884844 41 H 7.579784 8.380262 8.308156 7.433440 6.548113 42 H 4.074720 5.031375 5.117149 4.193275 2.941699 43 H 4.482192 5.719872 6.185138 5.512575 4.197272 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 3.809244 2.440904 0.000000 24 C 3.542545 2.236916 1.406585 0.000000 25 C 4.823329 3.621610 2.561009 1.475744 0.000000 26 C 6.045577 4.750622 3.027516 2.515180 1.405284 27 C 7.246787 6.010933 4.415444 3.787725 2.428392 28 C 7.443900 6.358598 5.233841 4.280475 2.804916 29 C 6.495263 5.571166 4.984892 3.769235 2.428529 30 C 5.126156 4.183954 3.807827 2.488140 1.405986 31 C 8.826760 7.775662 6.641237 5.713354 4.237814 32 H 6.658650 7.858360 9.900450 10.063749 11.410162 33 H 4.675930 5.288395 6.623359 7.230358 8.677224 34 H 3.900792 4.643364 6.319033 6.649006 8.022751 35 H 6.057673 7.142137 9.264927 8.997873 10.040854 36 H 1.084023 2.088706 4.473837 3.880155 4.940103 37 H 4.855957 3.503574 1.080751 2.239015 2.945073 38 H 6.228765 4.865497 2.719948 2.752199 2.169755 39 H 8.181065 6.898763 5.067151 4.662488 3.411030 40 H 6.974851 6.211355 5.930069 4.636550 3.411716 41 H 4.497881 3.796322 4.084539 2.679478 2.152711 42 H 2.706045 3.891178 6.104637 5.911264 7.106411 43 H 2.760957 3.459238 5.190444 5.360782 6.675877 26 27 28 29 30 26 C 0.000000 27 C 1.388781 0.000000 28 C 2.417164 1.405054 0.000000 29 C 2.797086 2.433551 1.405744 0.000000 30 C 2.422419 2.796704 2.416854 1.387937 0.000000 31 C 3.726681 2.457580 1.432899 2.459248 3.726991 32 H 12.544112 13.797354 14.025541 13.026871 11.696216 33 H 9.526807 10.880279 11.445967 10.756392 9.386599 34 H 9.034812 10.318856 10.698813 9.865908 8.517044 35 H 11.294278 12.326792 12.243371 11.101632 9.949899 36 H 6.271908 7.346919 7.338329 6.241683 4.939117 37 H 2.889644 4.225963 5.279345 5.316527 4.325942 38 H 1.084042 2.131241 3.391408 3.880997 3.412911 39 H 2.149440 1.084038 2.161143 3.415595 3.880733 40 H 3.881284 3.415400 2.161517 1.084209 2.149361 41 H 3.401472 3.879911 3.401266 2.146697 1.083248 42 H 8.312337 9.464498 9.577896 8.556402 7.267560 43 H 7.687478 8.939332 9.301189 8.489675 7.163014 31 32 33 34 35 31 C 0.000000 32 H 15.387826 0.000000 33 H 12.866598 4.171771 0.000000 34 H 12.088468 5.296624 3.908722 0.000000 35 H 13.455580 6.245990 7.396097 4.271073 0.000000 36 H 8.658748 6.852623 5.458847 4.524581 5.862661 37 H 6.614074 10.737063 7.232587 7.074740 10.198080 38 H 4.586902 12.539137 9.253302 8.949896 11.570579 39 H 2.679564 14.676795 11.592901 11.131629 13.294267 40 H 2.681425 13.372667 11.387385 10.379231 11.220411 41 H 4.603086 10.957955 8.966696 7.965312 9.087956 42 H 10.903442 4.601665 3.844314 4.544976 6.152526 43 H 10.678023 5.144616 2.778568 4.540577 7.266316 36 37 38 39 40 36 H 0.000000 37 H 5.551813 0.000000 38 H 6.627075 2.216749 0.000000 39 H 8.347351 4.666183 2.452562 0.000000 40 H 6.564055 6.341455 4.965163 4.310696 0.000000 41 H 4.131961 4.812301 4.307637 4.963947 2.478185 42 H 2.691133 7.078483 8.484693 10.395656 8.894044 43 H 3.312192 6.021296 7.650285 9.759681 9.021784 41 42 43 41 H 0.000000 42 H 6.532920 0.000000 43 H 6.656411 1.781857 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100356 0.0578006 0.0546179 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5630037080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000207 0.000215 -0.000252 Rot= 1.000000 -0.000010 0.000012 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 942 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1312 950. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906241 A.U. after 10 cycles NFock= 10 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 0.000105433 0.000006450 0.000087434 2 9 -0.000009759 -0.000033742 0.000004903 3 9 0.000019164 -0.000049541 -0.000062771 4 8 -0.000148046 -0.000161261 0.000108520 5 1 0.000117800 0.000010957 -0.000035150 6 7 0.000117355 -0.000107159 -0.000005727 7 7 0.000150853 0.000082346 0.000045071 8 7 -0.000018337 -0.000001159 -0.000105960 9 7 0.000037436 0.000001882 -0.000068906 10 7 -0.000031760 0.000031129 0.000041854 11 6 -0.000205163 -0.000002340 0.000089223 12 6 -0.000012791 0.000005838 -0.000058776 13 6 -0.000058888 0.000002945 0.000013222 14 6 -0.000046482 0.000172220 -0.000027772 15 6 0.000009150 -0.000076449 0.000043306 16 6 0.000039493 0.000072244 -0.000014568 17 6 -0.000013805 -0.000052465 -0.000075111 18 6 0.000010707 0.000065900 0.000020120 19 6 0.000021855 -0.000004697 0.000059053 20 6 -0.000017143 0.000093310 -0.000014062 21 6 0.000024917 -0.000095579 0.000003337 22 6 -0.000061745 0.000035635 -0.000052410 23 6 -0.000116520 0.000013673 -0.000068773 24 6 0.000066034 -0.000052672 0.000071517 25 6 -0.000004315 0.000017981 0.000023478 26 6 0.000008971 -0.000053182 -0.000020267 27 6 -0.000014234 -0.000024216 0.000071978 28 6 -0.000016549 0.000003440 -0.000002964 29 6 -0.000009375 0.000061674 -0.000004402 30 6 0.000010153 -0.000002778 -0.000004491 31 6 0.000062762 -0.000060639 -0.000064945 32 1 -0.000007386 -0.000010400 0.000023109 33 1 0.000008653 0.000033965 0.000001844 34 1 -0.000017345 0.000024880 0.000013412 35 1 -0.000005854 -0.000017347 0.000005500 36 1 -0.000005390 -0.000007636 -0.000007974 37 1 0.000001253 0.000005194 -0.000020525 38 1 -0.000010399 0.000036942 0.000015633 39 1 0.000004521 0.000008177 -0.000022980 40 1 0.000007343 -0.000021260 -0.000012106 41 1 -0.000003417 -0.000000260 0.000017294 42 1 0.000031572 0.000003186 0.000006016 43 1 -0.000020723 0.000044812 -0.000015182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205163 RMS 0.000055485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147582 RMS 0.000032294 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= -4.52D-06 DEPred=-5.64D-06 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 2.1213D-01 5.5633D-02 Trust test= 8.02D-01 RLast= 1.85D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00789 0.01006 0.01071 0.01083 Eigenvalues --- 0.01181 0.01455 0.01491 0.01597 0.01638 Eigenvalues --- 0.01701 0.01733 0.01760 0.01942 0.01984 Eigenvalues --- 0.02020 0.02021 0.02070 0.02085 0.02093 Eigenvalues --- 0.02113 0.02129 0.02129 0.02157 0.02162 Eigenvalues --- 0.02166 0.02188 0.02238 0.02247 0.02260 Eigenvalues --- 0.02304 0.02405 0.02444 0.02450 0.03261 Eigenvalues --- 0.03650 0.04395 0.05462 0.06821 0.07283 Eigenvalues --- 0.07687 0.08181 0.09449 0.11971 0.12984 Eigenvalues --- 0.15802 0.15989 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16021 0.16053 Eigenvalues --- 0.16124 0.17381 0.20110 0.21727 0.22045 Eigenvalues --- 0.22610 0.22973 0.23407 0.23545 0.23653 Eigenvalues --- 0.23697 0.24006 0.24434 0.24855 0.24981 Eigenvalues --- 0.24999 0.25002 0.25057 0.25262 0.25759 Eigenvalues --- 0.25822 0.26607 0.27349 0.30783 0.32443 Eigenvalues --- 0.33293 0.34353 0.34813 0.34994 0.35019 Eigenvalues --- 0.35269 0.35354 0.35390 0.35404 0.35535 Eigenvalues --- 0.35626 0.35814 0.35874 0.35942 0.36679 Eigenvalues --- 0.38454 0.40263 0.40576 0.41135 0.41887 Eigenvalues --- 0.42594 0.43103 0.43724 0.44797 0.44824 Eigenvalues --- 0.45672 0.45831 0.46104 0.46151 0.47524 Eigenvalues --- 0.48089 0.48951 0.50343 0.50466 0.51421 Eigenvalues --- 0.52387 0.52966 0.53093 0.54538 0.54929 Eigenvalues --- 0.58453 0.62272 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.23369326D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91426 0.15797 -0.02295 -0.05761 0.00832 Iteration 1 RMS(Cart)= 0.00094341 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38209 -0.00000 0.00002 0.00015 0.00016 3.38226 R2 3.20599 -0.00005 0.00001 0.00000 0.00002 3.20601 R3 2.56293 0.00002 -0.00003 -0.00006 -0.00008 2.56285 R4 2.61373 -0.00005 0.00010 -0.00026 -0.00016 2.61356 R5 1.83176 -0.00012 0.00005 -0.00023 -0.00019 1.83157 R6 2.68176 0.00015 -0.00001 0.00051 0.00050 2.68226 R7 2.57930 0.00005 -0.00002 0.00012 0.00010 2.57939 R8 2.50233 -0.00006 0.00003 -0.00021 -0.00017 2.50215 R9 2.57734 -0.00005 0.00006 -0.00015 -0.00009 2.57725 R10 2.50214 -0.00003 0.00001 -0.00007 -0.00006 2.50208 R11 2.55539 0.00001 -0.00000 0.00008 0.00008 2.55547 R12 2.73923 0.00002 -0.00002 -0.00004 -0.00006 2.73917 R13 2.54348 -0.00001 0.00002 -0.00010 -0.00008 2.54341 R14 2.53959 0.00008 -0.00008 0.00023 0.00015 2.53974 R15 2.19923 0.00006 -0.00001 0.00005 0.00004 2.19927 R16 2.04368 -0.00003 0.00003 -0.00011 -0.00008 2.04360 R17 2.04042 -0.00003 0.00002 -0.00010 -0.00007 2.04035 R18 2.94689 0.00000 0.00000 -0.00005 -0.00005 2.94684 R19 2.05439 0.00001 0.00002 -0.00003 -0.00002 2.05437 R20 2.06418 -0.00005 0.00002 -0.00014 -0.00012 2.06406 R21 2.97152 0.00000 -0.00016 0.00010 -0.00006 2.97146 R22 2.80684 -0.00006 0.00004 -0.00006 -0.00002 2.80682 R23 2.64860 -0.00003 0.00002 -0.00011 -0.00008 2.64851 R24 2.64291 0.00003 -0.00004 0.00020 0.00016 2.64307 R25 2.62695 0.00000 0.00001 -0.00000 0.00001 2.62696 R26 2.04577 -0.00002 0.00001 -0.00006 -0.00004 2.04573 R27 2.64347 0.00006 -0.00003 0.00027 0.00023 2.64371 R28 2.61924 0.00003 0.00000 -0.00011 -0.00010 2.61914 R29 2.05834 -0.00001 0.00001 -0.00005 -0.00004 2.05830 R30 2.58921 -0.00004 -0.00001 -0.00020 -0.00021 2.58900 R31 2.61428 -0.00003 -0.00007 0.00005 -0.00002 2.61426 R32 2.04851 -0.00001 0.00001 -0.00001 -0.00001 2.04850 R33 2.65806 -0.00002 0.00004 -0.00017 -0.00013 2.65793 R34 2.04232 -0.00002 0.00001 -0.00006 -0.00005 2.04227 R35 2.78875 0.00003 -0.00002 0.00014 0.00012 2.78888 R36 2.65560 0.00003 -0.00002 0.00007 0.00006 2.65566 R37 2.65693 0.00000 0.00000 0.00007 0.00007 2.65700 R38 2.62442 0.00002 -0.00001 -0.00001 -0.00002 2.62439 R39 2.04854 -0.00004 0.00003 -0.00013 -0.00010 2.04844 R40 2.65517 0.00000 -0.00000 0.00005 0.00005 2.65521 R41 2.04854 -0.00002 0.00002 -0.00007 -0.00006 2.04848 R42 2.65647 0.00002 -0.00001 0.00006 0.00005 2.65652 R43 2.70779 -0.00004 0.00002 -0.00014 -0.00012 2.70767 R44 2.62282 -0.00001 -0.00000 -0.00007 -0.00008 2.62274 R45 2.04886 -0.00002 0.00002 -0.00006 -0.00005 2.04881 R46 2.04704 -0.00001 0.00001 -0.00006 -0.00005 2.04699 A1 1.55048 0.00002 -0.00005 0.00006 0.00001 1.55049 A2 1.90793 0.00003 -0.00009 0.00027 0.00018 1.90811 A3 1.78940 -0.00009 0.00017 -0.00053 -0.00035 1.78905 A4 1.78551 -0.00009 0.00020 -0.00060 -0.00040 1.78511 A5 1.91131 0.00005 -0.00011 0.00029 0.00018 1.91149 A6 2.11258 -0.00003 0.00006 -0.00024 -0.00018 2.11240 A7 2.25900 -0.00002 0.00005 -0.00004 0.00000 2.25901 A8 1.96402 0.00001 -0.00005 0.00013 0.00008 1.96410 A9 2.01094 0.00010 -0.00023 0.00069 0.00047 2.01141 A10 2.15053 -0.00005 0.00011 -0.00033 -0.00022 2.15030 A11 2.12170 -0.00005 0.00012 -0.00037 -0.00026 2.12145 A12 1.92761 0.00003 -0.00004 0.00014 0.00011 1.92771 A13 2.21397 0.00000 0.00001 0.00002 0.00004 2.21401 A14 2.14161 -0.00003 0.00002 -0.00016 -0.00014 2.14147 A15 1.96744 0.00004 0.00000 0.00006 0.00006 1.96750 A16 1.87633 -0.00002 0.00002 0.00002 0.00005 1.87638 A17 1.90469 -0.00000 -0.00000 0.00004 0.00004 1.90472 A18 1.91739 0.00001 -0.00003 0.00016 0.00013 1.91752 A19 1.88345 -0.00001 -0.00005 -0.00002 -0.00007 1.88338 A20 1.91436 -0.00001 0.00006 -0.00028 -0.00021 1.91415 A21 1.83107 0.00005 0.00004 0.00001 0.00004 1.83112 A22 1.95173 0.00004 0.00007 0.00031 0.00038 1.95211 A23 1.95557 -0.00007 -0.00018 -0.00003 -0.00021 1.95536 A24 1.93515 -0.00006 0.00004 -0.00005 -0.00001 1.93514 A25 1.92765 -0.00001 0.00007 -0.00025 -0.00019 1.92747 A26 1.86413 0.00005 -0.00004 0.00001 -0.00002 1.86410 A27 2.09713 0.00006 0.00012 0.00019 0.00032 2.09745 A28 2.12692 -0.00003 -0.00012 -0.00012 -0.00024 2.12669 A29 2.05801 -0.00003 -0.00001 -0.00008 -0.00009 2.05793 A30 2.07532 0.00005 -0.00006 0.00026 0.00020 2.07552 A31 2.13459 -0.00002 0.00006 -0.00013 -0.00006 2.13453 A32 2.07200 -0.00003 -0.00002 -0.00010 -0.00012 2.07188 A33 2.06321 -0.00002 0.00001 -0.00008 -0.00007 2.06314 A34 2.08765 0.00006 -0.00005 0.00027 0.00022 2.08787 A35 2.13125 -0.00004 0.00005 -0.00023 -0.00018 2.13107 A36 2.06861 0.00000 0.00001 -0.00014 -0.00013 2.06848 A37 2.06758 -0.00002 0.00001 -0.00002 -0.00000 2.06758 A38 2.14576 0.00002 -0.00002 0.00015 0.00013 2.14589 A39 2.08499 -0.00000 -0.00007 0.00035 0.00029 2.08528 A40 2.04900 -0.00004 -0.00010 0.00006 -0.00004 2.04896 A41 2.08833 0.00002 0.00003 0.00013 0.00016 2.08849 A42 2.14515 0.00002 0.00008 -0.00022 -0.00014 2.14501 A43 2.23776 -0.00002 -0.00022 0.00041 0.00019 2.23795 A44 2.03603 0.00000 0.00009 -0.00023 -0.00014 2.03589 A45 2.00940 0.00001 0.00013 -0.00018 -0.00005 2.00935 A46 1.96129 -0.00002 0.00006 -0.00015 -0.00008 1.96121 A47 2.19328 -0.00000 -0.00012 0.00021 0.00009 2.19337 A48 2.12760 0.00003 0.00005 -0.00009 -0.00003 2.12756 A49 1.95235 0.00002 0.00001 0.00004 0.00004 1.95239 A50 2.09893 -0.00002 0.00004 -0.00010 -0.00006 2.09887 A51 2.23188 0.00001 -0.00004 0.00007 0.00003 2.23191 A52 1.99658 -0.00003 0.00003 -0.00008 -0.00004 1.99653 A53 2.09865 0.00003 -0.00002 0.00007 0.00005 2.09870 A54 2.18793 0.00000 -0.00002 0.00000 -0.00001 2.18791 A55 2.12237 -0.00000 0.00002 -0.00004 -0.00002 2.12234 A56 2.08367 -0.00000 -0.00001 0.00002 0.00001 2.08368 A57 2.07715 0.00000 -0.00001 0.00002 0.00001 2.07716 A58 2.10684 -0.00000 0.00000 -0.00000 0.00000 2.10684 A59 2.10751 0.00001 -0.00001 0.00008 0.00007 2.10758 A60 2.06882 -0.00001 0.00001 -0.00008 -0.00007 2.06875 A61 2.09099 -0.00002 0.00002 -0.00009 -0.00007 2.09092 A62 2.09852 0.00000 0.00001 -0.00003 -0.00002 2.09850 A63 2.09367 0.00002 -0.00003 0.00012 0.00010 2.09377 A64 2.09344 0.00003 -0.00003 0.00014 0.00011 2.09355 A65 2.09412 -0.00002 0.00001 -0.00008 -0.00007 2.09405 A66 2.09563 -0.00001 0.00003 -0.00006 -0.00003 2.09559 A67 2.09073 -0.00002 0.00002 -0.00010 -0.00007 2.09066 A68 2.09304 0.00002 -0.00003 0.00013 0.00010 2.09313 A69 2.09941 -0.00000 0.00001 -0.00003 -0.00003 2.09939 A70 2.10722 0.00001 -0.00001 0.00003 0.00002 2.10724 A71 2.07964 0.00001 -0.00003 0.00007 0.00005 2.07969 A72 2.09633 -0.00001 0.00003 -0.00010 -0.00007 2.09626 A73 3.14115 0.00003 0.00063 -0.00004 0.00059 3.14175 A74 3.14196 -0.00004 -0.00012 -0.00127 -0.00139 3.14057 D1 -0.00786 0.00006 0.00080 0.00117 0.00197 -0.00588 D2 3.08573 0.00004 0.00064 0.00072 0.00136 3.08709 D3 0.00249 -0.00007 -0.00080 -0.00134 -0.00214 0.00036 D4 3.13652 -0.00002 -0.00026 -0.00030 -0.00056 3.13596 D5 -2.91480 0.00002 -0.00009 0.00203 0.00194 -2.91286 D6 -0.81590 0.00000 0.00003 0.00214 0.00217 -0.81374 D7 1.27644 0.00005 -0.00009 0.00235 0.00226 1.27870 D8 0.00117 0.00008 0.00039 0.00142 0.00181 0.00298 D9 3.13658 -0.00000 -0.00010 0.00004 -0.00006 3.13651 D10 -0.00367 -0.00004 -0.00013 -0.00067 -0.00080 -0.00446 D11 3.13726 -0.00002 -0.00020 -0.00015 -0.00034 3.13691 D12 -0.00392 0.00006 0.00036 0.00100 0.00136 -0.00256 D13 -3.12174 0.00004 0.00027 0.00081 0.00108 -3.12066 D14 0.00170 -0.00008 -0.00047 -0.00152 -0.00199 -0.00029 D15 -3.13381 -0.00000 0.00001 -0.00017 -0.00015 -3.13397 D16 0.00502 -0.00001 -0.00015 -0.00020 -0.00035 0.00467 D17 -3.13594 -0.00003 -0.00008 -0.00070 -0.00078 -3.13672 D18 3.12024 0.00000 -0.00005 0.00001 -0.00004 3.12020 D19 -0.02071 -0.00001 0.00001 -0.00049 -0.00047 -0.02118 D20 1.79199 0.00001 0.00003 -0.00001 0.00002 1.79202 D21 -0.32364 -0.00001 0.00005 -0.00026 -0.00021 -0.32385 D22 -2.39881 0.00002 -0.00003 0.00003 -0.00000 -2.39881 D23 -1.32059 -0.00001 -0.00008 -0.00025 -0.00032 -1.32091 D24 2.84696 -0.00003 -0.00005 -0.00050 -0.00055 2.84640 D25 0.77179 0.00000 -0.00014 -0.00021 -0.00034 0.77144 D26 0.01126 -0.00004 -0.00058 -0.00066 -0.00123 0.01002 D27 -3.08439 -0.00002 -0.00042 -0.00024 -0.00066 -3.08505 D28 -0.00954 -0.00001 -0.00004 -0.00038 -0.00042 -0.00996 D29 3.14035 0.00001 0.00020 0.00002 0.00022 3.14057 D30 1.12845 0.00003 -0.00047 0.00051 0.00003 1.12848 D31 -0.98143 -0.00001 -0.00061 0.00016 -0.00044 -0.98187 D32 -3.04429 -0.00003 -0.00063 0.00034 -0.00029 -3.04458 D33 -3.06263 0.00004 -0.00046 0.00069 0.00022 -3.06241 D34 1.11068 -0.00000 -0.00060 0.00034 -0.00025 1.11042 D35 -0.95218 -0.00002 -0.00062 0.00052 -0.00010 -0.95229 D36 -0.97614 0.00002 -0.00044 0.00044 -0.00000 -0.97614 D37 -3.08601 -0.00002 -0.00057 0.00009 -0.00048 -3.08649 D38 1.13431 -0.00004 -0.00059 0.00026 -0.00033 1.13398 D39 -0.04022 -0.00000 -0.00025 0.00035 0.00010 -0.04012 D40 -3.12990 0.00001 -0.00017 0.00038 0.00022 -3.12969 D41 1.99671 0.00004 -0.00013 0.00052 0.00039 1.99710 D42 -1.09297 0.00005 -0.00005 0.00055 0.00050 -1.09247 D43 -2.18543 0.00002 -0.00005 0.00019 0.00014 -2.18528 D44 1.00807 0.00004 0.00003 0.00023 0.00026 1.00833 D45 0.12581 -0.00000 -0.00033 0.00092 0.00059 0.12641 D46 -3.01530 -0.00000 -0.00028 0.00081 0.00053 -3.01476 D47 -1.90872 -0.00001 -0.00031 0.00110 0.00079 -1.90793 D48 1.23335 -0.00001 -0.00025 0.00099 0.00073 1.23409 D49 2.26863 0.00004 -0.00037 0.00129 0.00092 2.26955 D50 -0.87248 0.00004 -0.00032 0.00118 0.00086 -0.87162 D51 -3.11072 -0.00000 0.00005 -0.00025 -0.00020 -3.11091 D52 -0.02423 0.00001 -0.00018 0.00038 0.00020 -0.02404 D53 -0.01901 -0.00001 -0.00003 -0.00028 -0.00031 -0.01932 D54 3.06747 0.00000 -0.00026 0.00034 0.00008 3.06755 D55 0.04969 0.00005 -0.00029 0.00128 0.00099 0.05068 D56 -3.13257 0.00001 -0.00011 0.00054 0.00043 -3.13214 D57 -3.04112 0.00005 -0.00022 0.00131 0.00109 -3.04003 D58 0.05981 0.00002 -0.00003 0.00057 0.00054 0.06035 D59 -3.13976 0.00001 -0.00010 0.00052 0.00041 -3.13935 D60 -0.04823 -0.00000 0.00010 -0.00029 -0.00019 -0.04842 D61 0.05494 -0.00000 0.00012 -0.00008 0.00003 0.05497 D62 -3.13671 -0.00002 0.00032 -0.00089 -0.00057 -3.13728 D63 -3.11602 -0.00000 0.00010 -0.00024 -0.00013 -3.11615 D64 0.07738 -0.00001 0.00002 -0.00007 -0.00005 0.07733 D65 0.07631 0.00002 -0.00011 0.00059 0.00049 0.07680 D66 -3.01347 0.00001 -0.00019 0.00076 0.00057 -3.01291 D67 -0.03560 -0.00001 0.00004 -0.00032 -0.00028 -0.03588 D68 3.05171 -0.00001 0.00013 -0.00050 -0.00036 3.05135 D69 3.06796 -0.00004 0.00021 -0.00102 -0.00081 3.06715 D70 -0.03208 -0.00001 0.00002 -0.00026 -0.00024 -0.03232 D71 0.06586 0.00002 -0.00005 0.00067 0.00062 0.06648 D72 -3.12802 -0.00001 -0.00022 0.00018 -0.00005 -3.12807 D73 -3.07620 0.00002 -0.00010 0.00078 0.00068 -3.07553 D74 0.01309 -0.00001 -0.00028 0.00029 0.00001 0.01311 D75 0.00335 0.00006 0.00067 0.00130 0.00197 0.00532 D76 3.13616 0.00004 0.00042 0.00087 0.00129 3.13745 D77 -3.12996 0.00000 0.00009 0.00016 0.00024 -3.12972 D78 0.00285 -0.00001 -0.00017 -0.00027 -0.00044 0.00241 D79 -3.08525 -0.00002 -0.00020 -0.00067 -0.00088 -3.08613 D80 0.05635 -0.00002 -0.00018 -0.00068 -0.00086 0.05548 D81 0.06561 0.00000 0.00006 -0.00022 -0.00016 0.06544 D82 -3.07599 0.00000 0.00009 -0.00023 -0.00015 -3.07613 D83 -3.13930 -0.00000 0.00000 0.00000 0.00001 -3.13929 D84 0.00708 -0.00000 0.00001 -0.00006 -0.00005 0.00703 D85 0.00229 -0.00000 -0.00002 0.00001 -0.00001 0.00229 D86 -3.13451 -0.00000 -0.00001 -0.00005 -0.00006 -3.13458 D87 3.13950 -0.00000 -0.00001 -0.00001 -0.00002 3.13948 D88 -0.00098 0.00000 -0.00002 0.00003 0.00000 -0.00098 D89 -0.00209 -0.00000 0.00001 -0.00002 -0.00001 -0.00210 D90 3.14061 0.00000 -0.00000 0.00002 0.00002 3.14063 D91 -0.00081 0.00000 0.00001 -0.00001 -0.00000 -0.00082 D92 -3.14080 0.00000 0.00001 -0.00002 -0.00001 -3.14081 D93 3.13609 0.00000 0.00000 0.00005 0.00005 3.13615 D94 -0.00389 0.00000 0.00000 0.00004 0.00005 -0.00385 D95 -0.00090 0.00000 0.00001 0.00001 0.00002 -0.00088 D96 3.14121 0.00000 0.00000 0.00004 0.00004 3.14125 D97 3.13910 0.00000 0.00001 0.00002 0.00003 3.13913 D98 -0.00198 0.00000 0.00000 0.00005 0.00005 -0.00193 D99 0.00110 -0.00000 -0.00001 -0.00002 -0.00003 0.00107 D100 -3.14109 0.00000 -0.00000 0.00002 0.00001 -3.14108 D101 -3.14101 -0.00000 -0.00001 -0.00005 -0.00006 -3.14107 D102 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D103 0.00041 0.00000 0.00000 0.00002 0.00003 0.00044 D104 3.14088 0.00000 0.00002 -0.00001 0.00001 3.14089 D105 -3.14058 -0.00000 -0.00001 -0.00001 -0.00002 -3.14060 D106 -0.00011 -0.00000 0.00001 -0.00005 -0.00004 -0.00015 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.005570 0.000006 NO RMS Displacement 0.000943 0.000004 NO Predicted change in Energy=-1.116772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177105 5.330691 7.730675 2 9 0 -0.349932 7.450157 1.373236 3 9 0 2.908300 10.175470 4.810185 4 8 0 2.674747 5.921708 5.013512 5 1 0 1.725741 5.728896 4.973338 6 7 0 5.250583 6.051701 1.658301 7 7 0 4.962657 8.131082 2.524926 8 7 0 4.758009 7.179340 3.480081 9 7 0 1.856931 7.717407 8.755133 10 7 0 -0.057887 9.158421 15.996011 11 6 0 5.253154 7.401964 1.458581 12 6 0 4.931601 5.952004 2.939512 13 6 0 4.382401 7.545454 4.831359 14 6 0 2.865157 7.324547 5.115785 15 6 0 1.980698 8.112080 4.081350 16 6 0 1.172380 7.416400 3.171987 17 6 0 0.429324 8.137721 2.244614 18 6 0 0.418572 9.536556 2.226834 19 6 0 1.246676 10.215832 3.106488 20 6 0 2.015615 9.507431 3.991875 21 6 0 2.509965 7.838304 6.463386 22 6 0 2.173761 7.115265 7.593873 23 6 0 1.756229 5.489841 9.366463 24 6 0 1.629974 6.838274 9.746030 25 6 0 1.270112 7.315576 11.095361 26 6 0 1.091111 6.425373 12.167932 27 6 0 0.749836 6.894535 13.429716 28 6 0 0.581845 8.273578 13.640100 29 6 0 0.760494 9.172997 12.574582 30 6 0 1.101284 8.693642 11.317467 31 6 0 0.229349 8.761790 14.940259 32 1 0 5.481630 7.859214 0.505584 33 1 0 4.816171 5.042123 3.509212 34 1 0 1.143779 6.334919 3.133236 35 1 0 -0.275852 10.041878 1.556916 36 1 0 2.510546 8.915029 6.588920 37 1 0 1.613089 4.611640 9.979845 38 1 0 1.220547 5.358021 12.029957 39 1 0 0.614375 6.200990 14.251739 40 1 0 0.631240 10.237054 12.737459 41 1 0 1.239576 9.381992 10.492592 42 1 0 4.635130 8.593879 4.968389 43 1 0 4.948977 6.935221 5.538198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162059 0.000000 3 F 5.704015 5.464067 0.000000 4 O 2.824876 4.973575 4.265018 0.000000 5 H 2.822269 4.497988 4.604029 0.969227 0.000000 6 N 6.843964 5.779508 5.694395 4.231935 4.849555 7 N 6.534623 5.478472 3.690841 4.038431 4.716231 8 N 5.305291 5.532016 3.763960 2.876287 3.678077 9 N 2.616952 7.709349 4.765508 4.230022 4.274735 10 N 9.378832 14.725115 11.617029 11.771104 11.680852 11 C 7.286385 5.603944 4.942057 4.634315 5.253124 12 C 5.561341 5.708965 5.042899 3.065254 3.803125 13 C 4.263160 5.861968 3.015029 2.363433 3.221472 14 C 3.359542 4.935509 2.867580 1.419391 1.965874 15 C 4.592632 3.633712 2.376810 2.479588 2.557384 16 C 5.112855 2.356709 3.648230 2.807565 2.529574 17 C 6.405546 1.356202 4.108516 4.197551 3.863816 18 C 7.146608 2.381657 3.644264 5.091466 4.873423 19 C 6.790685 3.633493 2.380170 4.910766 4.883362 20 C 5.608017 4.084784 1.383038 3.786239 3.914668 21 C 2.829300 5.851436 2.890344 2.408865 2.699047 22 C 1.789813 6.721422 4.201585 2.886838 2.998324 23 C 1.696546 8.495318 6.636419 4.469717 4.399730 24 C 2.575620 8.625434 6.093731 4.932380 4.900866 25 C 4.010427 9.857098 7.096908 6.395683 6.340688 26 C 4.697549 10.938567 8.455876 7.344883 7.256033 27 C 6.079620 12.119279 9.472055 8.688163 8.591941 28 C 6.791667 12.329727 9.327217 9.183112 9.104761 29 C 6.342992 11.387334 8.118121 8.450150 8.400741 30 C 5.033082 10.126204 6.914177 7.063941 7.030480 31 C 8.218534 13.642582 10.573252 10.610671 10.525072 32 H 8.337581 5.909930 5.524189 5.652782 6.213355 33 H 4.986852 6.086842 5.628832 2.760849 3.487991 34 H 4.817954 2.563695 4.547034 2.459683 2.022849 35 H 8.144174 2.599277 4.554166 6.134320 5.854923 36 H 3.776541 6.126299 2.216037 3.386568 3.657522 37 H 2.427739 9.272775 7.704490 5.244794 5.130893 38 H 4.404496 10.973110 8.842027 7.187694 7.084395 39 H 6.761940 12.974827 10.497691 9.469317 9.356641 40 H 7.178440 11.742021 8.248059 9.080611 9.044502 41 H 4.992013 9.456277 5.975283 6.637289 6.636538 42 H 4.931583 6.251725 2.346998 3.314459 4.083221 43 H 3.881333 6.759475 3.897894 2.544529 3.487626 6 7 8 9 10 6 N 0.000000 7 N 2.271072 0.000000 8 N 2.198427 1.363823 0.000000 9 N 8.040925 6.973674 6.044166 0.000000 10 N 15.601330 14.412891 13.555741 7.627147 0.000000 11 C 1.364956 1.324045 2.093130 8.054410 15.576559 12 C 1.324082 2.218384 1.352295 6.811144 14.340442 13 C 3.612941 2.449345 1.449508 4.669429 12.123006 14 C 4.389144 3.429658 2.505893 3.796803 11.414316 15 C 4.561631 3.363762 2.990817 4.692050 12.133005 16 C 4.559099 3.910966 3.606640 5.633004 13.000146 17 C 5.285809 4.541996 4.602433 6.678442 13.797831 18 C 5.984629 4.765808 5.094881 6.927977 13.782606 19 C 5.955543 4.300338 4.657178 6.206588 12.998455 20 C 5.277562 3.568099 3.633547 5.090972 12.186899 21 C 5.813070 4.648965 3.793157 2.386037 9.960297 22 C 6.769714 5.874014 4.858573 1.345912 8.930322 23 C 8.481861 8.003996 6.820160 2.312124 7.791047 24 C 8.896003 8.057448 7.011636 1.343972 6.877080 25 C 10.319867 9.367620 8.377141 2.445914 5.401484 26 C 11.308987 10.530236 9.460093 3.728676 4.841894 27 C 12.630650 11.755482 10.730415 4.873860 3.516172 28 C 13.049803 11.948175 11.039188 5.079180 2.596637 29 C 12.209365 10.942547 10.132361 4.231916 3.517973 30 C 10.839559 9.619535 8.780055 2.844221 4.842362 31 C 14.455718 13.301972 12.423710 6.480397 1.163802 32 H 2.156211 2.102615 3.135840 9.011860 16.502349 33 H 2.152634 3.245296 2.138207 6.590443 14.022144 34 H 4.372812 4.263809 3.727734 5.833145 13.223734 35 H 6.817130 5.659519 6.101839 7.859151 14.467739 36 H 6.325935 4.810766 4.210533 2.560076 9.754458 37 H 9.195283 8.898421 7.663585 3.347412 7.723965 38 H 11.148706 10.584841 9.430335 4.086094 5.639771 39 H 13.420559 12.655076 11.582551 5.835764 3.498688 40 H 12.712327 11.291241 10.586732 4.869278 3.500929 41 H 10.257862 8.883119 8.149010 2.484097 5.658711 42 H 4.218783 2.508379 2.056959 4.777659 11.997982 43 H 3.990636 3.241925 2.081324 4.530037 11.805811 11 12 13 14 15 11 C 0.000000 12 C 2.097365 0.000000 13 C 3.486322 2.533730 0.000000 14 C 4.368486 3.300035 1.559400 0.000000 15 C 4.253488 3.831130 2.579100 1.572428 0.000000 16 C 4.425911 4.041070 3.615855 2.579202 1.401532 17 C 4.942522 5.052796 4.761182 3.852033 2.404375 18 C 5.340402 5.807268 5.143926 4.384609 2.812223 19 C 5.165783 5.637976 4.465296 3.875085 2.432060 20 C 4.618683 4.717150 3.186811 2.598053 1.398653 21 C 5.723946 4.673343 2.501057 1.485307 2.455437 22 C 6.870711 5.533709 3.562953 2.581230 3.656328 23 C 8.855467 7.183473 5.629342 4.760686 5.904146 24 C 9.062395 7.616751 5.677142 4.816774 5.816716 25 C 10.427830 9.043435 6.998350 6.188666 7.094766 26 C 11.531112 10.006856 8.118649 7.327246 8.308378 27 C 12.800213 11.332251 9.356867 8.589584 9.507334 28 C 13.075559 11.781878 9.621242 8.875704 9.661913 29 C 12.119656 10.982145 8.701989 7.967436 8.645775 30 C 10.775161 9.611349 7.358917 6.591399 7.312522 31 C 14.451415 13.191815 10.996234 10.272947 11.018405 32 H 1.081426 3.140699 4.474269 5.327828 5.010646 33 H 3.156722 1.079706 2.864070 3.405436 4.218043 34 H 4.563992 3.812053 3.851972 2.805887 2.181205 35 H 6.127701 6.764333 6.217188 5.469494 3.897294 36 H 6.010961 5.287646 2.910085 2.196704 2.685772 37 H 9.677186 7.897809 6.540891 5.708469 6.868803 38 H 11.497549 9.836713 8.161004 7.374127 8.446480 39 H 13.661095 12.110611 10.234703 9.475973 10.438195 40 H 12.514509 11.526254 9.155454 8.459492 9.014698 41 H 10.081800 9.079917 6.730511 5.982111 6.577687 42 H 3.757841 3.344210 1.087126 2.183057 2.839891 43 H 4.117481 2.778522 1.092252 2.161554 3.509713 16 17 18 19 20 16 C 0.000000 17 C 1.390129 0.000000 18 C 2.440615 1.398989 0.000000 19 C 2.801184 2.393624 1.385988 0.000000 20 C 2.399099 2.728617 2.380497 1.370040 0.000000 21 C 3.577772 4.713466 5.020593 4.303174 3.023034 22 C 4.543845 5.718659 6.143977 5.532597 4.326876 23 C 6.513374 7.713150 8.315018 7.860148 6.715244 24 C 6.615260 7.707229 8.080008 7.459111 6.354795 25 C 7.924619 8.928526 9.181974 8.499067 7.471246 26 C 9.050733 10.091697 10.438256 9.823520 8.786449 27 C 10.279684 11.258542 11.514972 10.855732 9.874324 28 C 10.519738 11.397316 11.484093 10.731791 9.831903 29 C 9.574136 10.386998 10.359777 9.537751 8.680440 30 C 8.245317 9.114672 9.155119 8.352149 7.427150 31 C 11.882408 12.712547 12.738416 11.966091 11.118176 32 H 5.086790 5.350476 5.604529 5.500289 5.184989 33 H 4.362124 5.516010 6.417422 6.298471 5.292925 34 H 1.082552 2.133118 3.405579 3.882368 3.400322 35 H 3.405725 2.143831 1.089203 2.179340 3.386071 36 H 3.963838 4.879415 4.877545 3.926422 2.709343 37 H 7.376167 8.583027 9.262335 8.876050 7.745101 38 H 9.094113 10.203221 10.686652 10.160085 9.080777 39 H 11.160175 12.163726 12.480492 11.863195 10.870181 40 H 9.987352 10.702700 10.536089 9.650639 8.884486 41 H 7.580194 8.380565 8.307869 7.433026 6.548076 42 H 4.074820 5.031484 5.117043 4.192735 2.941091 43 H 4.482541 5.720224 6.185196 5.512046 4.196664 21 22 23 24 25 21 C 0.000000 22 C 1.383409 0.000000 23 C 3.809364 2.440986 0.000000 24 C 3.542625 2.237008 1.406515 0.000000 25 C 4.823451 3.621757 2.560998 1.475809 0.000000 26 C 6.045772 4.750799 3.027512 2.515247 1.405314 27 C 7.246966 6.011102 4.415430 3.787790 2.428410 28 C 7.443946 6.358674 5.233770 4.280473 2.804848 29 C 6.495289 5.571269 4.984893 3.769302 2.428542 30 C 5.126216 4.184092 3.807849 2.488236 1.406023 31 C 8.826744 7.775677 6.641100 5.713289 4.237683 32 H 6.657825 7.857436 9.899885 10.062973 11.409462 33 H 4.675934 5.288167 6.623525 7.230208 8.677142 34 H 3.900837 4.644038 6.319997 6.649722 8.023284 35 H 6.057224 7.142164 9.264956 8.997601 10.040152 36 H 1.084018 2.088660 4.473885 3.880162 4.940135 37 H 4.856051 3.503620 1.080724 2.238941 2.945044 38 H 6.229054 4.865734 2.720025 2.752291 2.169780 39 H 8.181228 6.898895 5.067098 4.662508 3.411013 40 H 6.974784 6.211394 5.930030 4.636575 3.411697 41 H 4.497929 3.796488 4.084598 2.679602 2.152752 42 H 2.705963 3.890733 6.104603 5.910919 7.106139 43 H 2.760491 3.458329 5.190219 5.360133 6.675387 26 27 28 29 30 26 C 0.000000 27 C 1.388770 0.000000 28 C 2.417125 1.405078 0.000000 29 C 2.797160 2.433671 1.405772 0.000000 30 C 2.422485 2.796766 2.416794 1.387897 0.000000 31 C 3.726563 2.457496 1.432835 2.459193 3.726866 32 H 12.543641 13.796872 14.024803 13.025969 11.695321 33 H 9.526956 10.880392 11.445816 10.756095 9.386311 34 H 9.035302 10.319199 10.698988 9.866134 8.517454 35 H 11.293420 12.325631 12.241971 11.100357 9.949000 36 H 6.272045 7.347039 7.338288 6.241585 4.939047 37 H 2.889605 4.225924 5.279273 5.316536 4.325959 38 H 1.083989 2.131143 3.391309 3.881019 3.412951 39 H 2.149390 1.084009 2.161199 3.415703 3.880766 40 H 3.881334 3.415512 2.161582 1.084184 2.149289 41 H 3.401529 3.879947 3.401175 2.146598 1.083222 42 H 8.312395 9.464531 9.577593 8.555838 7.266968 43 H 7.687421 8.939267 9.300745 8.488918 7.162174 31 32 33 34 35 31 C 0.000000 32 H 15.387038 0.000000 33 H 12.866378 4.171405 0.000000 34 H 12.088493 5.295752 3.911412 0.000000 35 H 13.453911 6.246432 7.398493 4.271027 0.000000 36 H 8.658649 6.851939 5.458929 4.524021 5.861302 37 H 6.613939 10.736572 7.232852 7.075733 10.198103 38 H 4.586717 12.538899 9.253724 8.950524 11.569888 39 H 2.679552 14.676398 11.593099 11.131905 13.292985 40 H 2.681463 13.371582 11.386901 10.379329 11.218977 41 H 4.602928 10.956926 8.966276 7.965799 9.087259 42 H 10.903086 4.601404 3.844079 4.545351 6.152445 43 H 10.677546 5.144384 2.778173 4.541336 7.266413 36 37 38 39 40 36 H 0.000000 37 H 5.551842 0.000000 38 H 6.627313 2.216785 0.000000 39 H 8.347470 4.666106 2.452418 0.000000 40 H 6.563846 6.341432 4.965159 4.310817 0.000000 41 H 4.131837 4.812347 4.307691 4.963953 2.478030 42 H 2.691304 7.078535 8.485040 10.395816 8.893235 43 H 3.312039 6.021246 7.650601 9.759798 9.020772 41 42 43 41 H 0.000000 42 H 6.532055 0.000000 43 H 6.655251 1.781665 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099306 0.0578050 0.0546171 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5222792493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.001557 -0.000742 0.000465 Rot= 1.000000 0.000014 0.000003 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2908 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2923 230. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906302 A.U. after 8 cycles NFock= 8 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 -0.000082890 0.000032350 -0.000009987 2 9 -0.000008016 -0.000017778 -0.000023875 3 9 0.000004323 -0.000003986 -0.000011305 4 8 -0.000011318 -0.000004096 0.000060978 5 1 0.000030621 0.000016958 0.000012034 6 7 -0.000074791 0.000035875 -0.000049648 7 7 -0.000086322 -0.000089070 -0.000060297 8 7 0.000043467 -0.000021499 0.000044943 9 7 -0.000006426 0.000001224 0.000001559 10 7 0.000027632 -0.000000815 0.000022800 11 6 0.000136805 0.000075755 -0.000072130 12 6 -0.000006785 0.000015171 0.000088066 13 6 -0.000026670 -0.000031810 0.000029141 14 6 -0.000068481 0.000054912 -0.000028833 15 6 0.000045256 -0.000048670 0.000055260 16 6 0.000023453 0.000039078 0.000004867 17 6 -0.000016406 0.000034598 -0.000005217 18 6 0.000002749 -0.000053341 0.000005713 19 6 0.000002559 0.000071607 0.000026297 20 6 0.000003975 -0.000022646 -0.000039901 21 6 0.000019577 -0.000064331 -0.000009007 22 6 0.000044500 -0.000027523 -0.000002985 23 6 0.000076952 -0.000002495 -0.000051023 24 6 -0.000050446 0.000020169 0.000037467 25 6 -0.000004958 0.000018447 -0.000002754 26 6 0.000006745 -0.000010791 -0.000040031 27 6 -0.000006626 0.000025528 0.000035005 28 6 0.000028654 -0.000026970 0.000002587 29 6 -0.000003205 0.000019460 0.000025961 30 6 0.000013855 -0.000045993 -0.000025592 31 6 -0.000053759 0.000008970 -0.000023660 32 1 0.000001805 -0.000000084 -0.000015776 33 1 -0.000001660 0.000006990 0.000017247 34 1 -0.000014677 -0.000002394 0.000007111 35 1 -0.000009265 -0.000006064 -0.000005434 36 1 -0.000006793 -0.000000683 0.000003249 37 1 0.000005863 -0.000009494 -0.000004212 38 1 -0.000002139 0.000002825 0.000000224 39 1 0.000001668 0.000003786 -0.000002760 40 1 0.000003377 -0.000007890 0.000000892 41 1 0.000000408 0.000003712 -0.000003568 42 1 0.000016393 0.000003553 -0.000004293 43 1 0.000000996 0.000007453 0.000010890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136805 RMS 0.000034592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116956 RMS 0.000025666 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= -6.18D-07 DEPred=-1.12D-06 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 2.1213D-01 2.3503D-02 Trust test= 5.53D-01 RLast= 7.83D-03 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00788 0.00955 0.01074 0.01083 Eigenvalues --- 0.01197 0.01449 0.01496 0.01596 0.01663 Eigenvalues --- 0.01714 0.01733 0.01762 0.01948 0.01988 Eigenvalues --- 0.02020 0.02021 0.02051 0.02085 0.02093 Eigenvalues --- 0.02105 0.02129 0.02129 0.02154 0.02162 Eigenvalues --- 0.02166 0.02174 0.02239 0.02251 0.02297 Eigenvalues --- 0.02329 0.02409 0.02444 0.02450 0.03315 Eigenvalues --- 0.04374 0.05137 0.05448 0.06877 0.06905 Eigenvalues --- 0.07614 0.08206 0.09436 0.11904 0.13047 Eigenvalues --- 0.15829 0.15911 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16071 Eigenvalues --- 0.16182 0.17337 0.20042 0.21340 0.22036 Eigenvalues --- 0.22494 0.22942 0.23267 0.23527 0.23567 Eigenvalues --- 0.23688 0.23984 0.24538 0.24853 0.24932 Eigenvalues --- 0.24996 0.24999 0.25055 0.25523 0.25778 Eigenvalues --- 0.25930 0.26504 0.27276 0.32042 0.33246 Eigenvalues --- 0.34242 0.34418 0.34805 0.34998 0.35137 Eigenvalues --- 0.35321 0.35382 0.35397 0.35493 0.35561 Eigenvalues --- 0.35646 0.35872 0.35913 0.36389 0.36980 Eigenvalues --- 0.38923 0.39805 0.40575 0.41159 0.41885 Eigenvalues --- 0.42657 0.43162 0.43723 0.44773 0.44930 Eigenvalues --- 0.45555 0.45807 0.46082 0.46165 0.47788 Eigenvalues --- 0.48135 0.48770 0.50441 0.50595 0.51277 Eigenvalues --- 0.52385 0.52706 0.53081 0.54586 0.54940 Eigenvalues --- 0.58898 0.64227 1.25520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-8.55953933D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80596 0.20881 0.01307 -0.00401 -0.02261 RFO-DIIS coefs: -0.00122 Iteration 1 RMS(Cart)= 0.00146006 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38226 -0.00004 0.00001 -0.00009 -0.00007 3.38218 R2 3.20601 -0.00005 0.00004 -0.00015 -0.00011 3.20589 R3 2.56285 0.00003 -0.00002 0.00004 0.00002 2.56287 R4 2.61356 -0.00001 0.00006 -0.00004 0.00002 2.61358 R5 1.83157 -0.00003 0.00006 -0.00015 -0.00009 1.83148 R6 2.68226 -0.00002 -0.00006 0.00016 0.00010 2.68236 R7 2.57939 0.00001 -0.00003 0.00006 0.00004 2.57943 R8 2.50215 0.00010 0.00002 0.00002 0.00004 2.50219 R9 2.57725 0.00006 0.00004 -0.00001 0.00003 2.57728 R10 2.50208 0.00000 0.00001 -0.00002 -0.00001 2.50207 R11 2.55547 -0.00006 0.00000 -0.00004 -0.00004 2.55543 R12 2.73917 0.00004 -0.00002 0.00006 0.00004 2.73922 R13 2.54341 0.00001 0.00001 0.00000 0.00002 2.54342 R14 2.53974 0.00001 -0.00006 0.00007 0.00002 2.53976 R15 2.19927 0.00001 -0.00001 0.00003 0.00002 2.19928 R16 2.04360 0.00001 0.00002 -0.00002 -0.00000 2.04360 R17 2.04035 0.00000 0.00002 -0.00004 -0.00001 2.04033 R18 2.94684 0.00001 0.00000 0.00003 0.00003 2.94687 R19 2.05437 0.00001 0.00001 -0.00001 0.00000 2.05437 R20 2.06406 0.00000 0.00003 -0.00006 -0.00003 2.06403 R21 2.97146 -0.00004 -0.00008 -0.00011 -0.00018 2.97127 R22 2.80682 -0.00006 0.00005 -0.00014 -0.00009 2.80673 R23 2.64851 -0.00001 0.00002 -0.00005 -0.00003 2.64848 R24 2.64307 0.00001 -0.00003 0.00007 0.00004 2.64311 R25 2.62696 0.00001 0.00001 0.00000 0.00001 2.62697 R26 2.04573 0.00000 0.00002 -0.00002 -0.00001 2.04572 R27 2.64371 -0.00003 -0.00004 0.00004 0.00000 2.64371 R28 2.61914 0.00004 -0.00001 0.00007 0.00006 2.61920 R29 2.05830 0.00001 0.00001 -0.00000 0.00000 2.05830 R30 2.58900 0.00002 0.00001 -0.00003 -0.00002 2.58898 R31 2.61426 -0.00004 -0.00002 -0.00006 -0.00008 2.61419 R32 2.04850 -0.00000 0.00000 0.00001 0.00001 2.04850 R33 2.65793 0.00003 0.00002 0.00002 0.00004 2.65796 R34 2.04227 0.00000 0.00001 -0.00002 -0.00001 2.04227 R35 2.78888 -0.00001 -0.00002 0.00003 0.00001 2.78889 R36 2.65566 -0.00001 -0.00002 0.00002 0.00000 2.65566 R37 2.65700 -0.00003 -0.00000 -0.00002 -0.00002 2.65697 R38 2.62439 0.00004 -0.00001 0.00005 0.00004 2.62444 R39 2.04844 -0.00000 0.00003 -0.00006 -0.00003 2.04841 R40 2.65521 -0.00002 -0.00000 -0.00001 -0.00001 2.65520 R41 2.04848 -0.00001 0.00002 -0.00004 -0.00002 2.04846 R42 2.65652 -0.00000 -0.00001 0.00003 0.00001 2.65654 R43 2.70767 0.00001 0.00002 -0.00004 -0.00002 2.70765 R44 2.62274 0.00003 0.00001 0.00001 0.00002 2.62276 R45 2.04881 -0.00001 0.00002 -0.00004 -0.00003 2.04878 R46 2.04699 0.00001 0.00001 -0.00001 -0.00000 2.04699 A1 1.55049 -0.00000 -0.00003 0.00002 -0.00001 1.55049 A2 1.90811 -0.00002 -0.00008 0.00006 -0.00003 1.90808 A3 1.78905 0.00005 0.00013 -0.00011 0.00002 1.78906 A4 1.78511 0.00009 0.00014 -0.00006 0.00008 1.78519 A5 1.91149 -0.00004 -0.00007 0.00003 -0.00005 1.91144 A6 2.11240 0.00005 0.00004 0.00003 0.00007 2.11247 A7 2.25901 -0.00001 0.00004 -0.00006 -0.00003 2.25898 A8 1.96410 -0.00002 -0.00003 0.00002 -0.00001 1.96409 A9 2.01141 -0.00009 -0.00016 0.00009 -0.00007 2.01134 A10 2.15030 0.00004 0.00008 -0.00006 0.00002 2.15032 A11 2.12145 0.00005 0.00008 -0.00003 0.00005 2.12150 A12 1.92771 -0.00000 -0.00003 0.00006 0.00003 1.92774 A13 2.21401 0.00002 -0.00001 0.00008 0.00007 2.21408 A14 2.14147 -0.00002 0.00004 -0.00014 -0.00010 2.14137 A15 1.96750 0.00002 -0.00002 0.00009 0.00006 1.96756 A16 1.87638 -0.00002 0.00001 -0.00008 -0.00006 1.87632 A17 1.90472 0.00000 0.00000 0.00005 0.00005 1.90477 A18 1.91752 0.00001 -0.00005 0.00012 0.00007 1.91759 A19 1.88338 -0.00001 -0.00001 -0.00001 -0.00002 1.88336 A20 1.91415 -0.00000 0.00007 -0.00017 -0.00010 1.91404 A21 1.83112 0.00002 -0.00001 0.00002 0.00000 1.83112 A22 1.95211 0.00002 -0.00007 0.00033 0.00026 1.95237 A23 1.95536 -0.00007 -0.00001 -0.00049 -0.00050 1.95486 A24 1.93514 -0.00003 0.00003 0.00008 0.00012 1.93526 A25 1.92747 0.00002 0.00008 -0.00008 -0.00000 1.92746 A26 1.86410 0.00004 -0.00001 0.00013 0.00012 1.86422 A27 2.09745 -0.00001 -0.00000 0.00015 0.00015 2.09760 A28 2.12669 0.00004 -0.00002 -0.00001 -0.00002 2.12666 A29 2.05793 -0.00003 0.00002 -0.00014 -0.00012 2.05780 A30 2.07552 0.00003 -0.00005 0.00014 0.00009 2.07561 A31 2.13453 -0.00001 0.00003 -0.00002 0.00001 2.13454 A32 2.07188 -0.00002 0.00001 -0.00009 -0.00009 2.07179 A33 2.06314 -0.00000 0.00002 -0.00004 -0.00002 2.06312 A34 2.08787 0.00001 -0.00006 0.00014 0.00008 2.08795 A35 2.13107 -0.00001 0.00005 -0.00011 -0.00006 2.13101 A36 2.06848 0.00002 -0.00001 0.00007 0.00006 2.06854 A37 2.06758 -0.00002 0.00003 -0.00013 -0.00010 2.06748 A38 2.14589 0.00000 -0.00002 0.00006 0.00004 2.14592 A39 2.08528 -0.00003 -0.00001 -0.00011 -0.00012 2.08516 A40 2.04896 -0.00001 -0.00001 -0.00012 -0.00012 2.04883 A41 2.08849 -0.00001 0.00000 0.00000 0.00000 2.08849 A42 2.14501 0.00002 0.00001 0.00012 0.00013 2.14514 A43 2.23795 -0.00012 -0.00009 -0.00019 -0.00028 2.23767 A44 2.03589 0.00006 0.00005 0.00007 0.00011 2.03600 A45 2.00935 0.00005 0.00004 0.00012 0.00017 2.00952 A46 1.96121 0.00002 0.00003 -0.00001 0.00002 1.96123 A47 2.19337 -0.00008 -0.00004 -0.00011 -0.00016 2.19321 A48 2.12756 0.00006 0.00001 0.00014 0.00016 2.12772 A49 1.95239 0.00002 -0.00001 0.00007 0.00006 1.95245 A50 2.09887 -0.00002 0.00004 -0.00010 -0.00007 2.09880 A51 2.23191 0.00000 -0.00003 0.00003 0.00000 2.23191 A52 1.99653 -0.00002 0.00003 -0.00010 -0.00007 1.99647 A53 2.09870 0.00000 -0.00003 0.00007 0.00004 2.09874 A54 2.18791 0.00002 -0.00001 0.00003 0.00003 2.18794 A55 2.12234 0.00000 0.00001 0.00000 0.00001 2.12236 A56 2.08368 -0.00001 -0.00000 -0.00001 -0.00002 2.08366 A57 2.07716 0.00000 -0.00001 0.00001 0.00000 2.07716 A58 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A59 2.10758 0.00000 -0.00002 0.00005 0.00002 2.10761 A60 2.06875 0.00000 0.00002 -0.00004 -0.00002 2.06873 A61 2.09092 0.00000 0.00002 -0.00004 -0.00002 2.09090 A62 2.09850 0.00000 0.00001 -0.00001 -0.00000 2.09850 A63 2.09377 -0.00000 -0.00003 0.00005 0.00002 2.09379 A64 2.09355 -0.00000 -0.00004 0.00006 0.00002 2.09357 A65 2.09405 0.00001 0.00002 -0.00003 -0.00001 2.09404 A66 2.09559 -0.00000 0.00002 -0.00003 -0.00001 2.09558 A67 2.09066 -0.00000 0.00003 -0.00005 -0.00002 2.09064 A68 2.09313 -0.00000 -0.00003 0.00005 0.00002 2.09315 A69 2.09939 0.00000 0.00001 -0.00001 -0.00000 2.09939 A70 2.10724 0.00000 -0.00001 0.00002 0.00001 2.10725 A71 2.07969 -0.00000 -0.00003 0.00004 0.00001 2.07970 A72 2.09626 -0.00000 0.00003 -0.00005 -0.00002 2.09624 A73 3.14175 -0.00002 -0.00020 0.00001 -0.00020 3.14155 A74 3.14057 0.00005 0.00026 0.00130 0.00157 3.14214 D1 -0.00588 -0.00003 -0.00029 -0.00039 -0.00068 -0.00656 D2 3.08709 -0.00001 -0.00018 0.00005 -0.00013 3.08696 D3 0.00036 0.00003 0.00032 0.00033 0.00066 0.00101 D4 3.13596 0.00001 0.00006 0.00021 0.00027 3.13623 D5 -2.91286 -0.00000 -0.00020 0.00046 0.00025 -2.91260 D6 -0.81374 -0.00001 -0.00021 0.00075 0.00054 -0.81319 D7 1.27870 0.00000 -0.00028 0.00081 0.00053 1.27923 D8 0.00298 -0.00005 -0.00031 -0.00048 -0.00080 0.00218 D9 3.13651 0.00000 -0.00001 0.00008 0.00007 3.13658 D10 -0.00446 0.00003 0.00014 0.00028 0.00042 -0.00404 D11 3.13691 0.00002 0.00003 0.00030 0.00033 3.13724 D12 -0.00256 -0.00003 -0.00023 -0.00027 -0.00050 -0.00306 D13 -3.12066 -0.00002 -0.00016 -0.00012 -0.00028 -3.12095 D14 -0.00029 0.00005 0.00034 0.00048 0.00081 0.00053 D15 -3.13397 -0.00000 0.00004 -0.00008 -0.00003 -3.13400 D16 0.00467 0.00000 0.00005 -0.00001 0.00004 0.00471 D17 -3.13672 0.00001 0.00016 -0.00004 0.00013 -3.13659 D18 3.12020 -0.00001 -0.00002 -0.00017 -0.00019 3.12001 D19 -0.02118 0.00000 0.00009 -0.00020 -0.00011 -0.02129 D20 1.79202 -0.00001 -0.00004 -0.00031 -0.00034 1.79167 D21 -0.32385 -0.00001 0.00003 -0.00045 -0.00043 -0.32428 D22 -2.39881 -0.00000 -0.00006 -0.00023 -0.00030 -2.39911 D23 -1.32091 0.00000 0.00005 -0.00013 -0.00008 -1.32100 D24 2.84640 -0.00000 0.00011 -0.00027 -0.00017 2.84624 D25 0.77144 0.00001 0.00002 -0.00005 -0.00003 0.77141 D26 0.01002 0.00002 0.00017 0.00034 0.00051 0.01053 D27 -3.08505 0.00000 0.00007 -0.00008 -0.00001 -3.08506 D28 -0.00996 0.00000 0.00009 -0.00008 0.00000 -0.00996 D29 3.14057 -0.00001 -0.00001 -0.00018 -0.00020 3.14037 D30 1.12848 0.00003 -0.00007 0.00018 0.00011 1.12859 D31 -0.98187 0.00001 0.00000 -0.00028 -0.00027 -0.98215 D32 -3.04458 -0.00003 -0.00005 -0.00044 -0.00049 -3.04508 D33 -3.06241 0.00003 -0.00010 0.00022 0.00012 -3.06229 D34 1.11042 0.00001 -0.00003 -0.00024 -0.00027 1.11016 D35 -0.95229 -0.00004 -0.00008 -0.00040 -0.00048 -0.95277 D36 -0.97614 0.00002 -0.00005 0.00007 0.00002 -0.97612 D37 -3.08649 0.00000 0.00002 -0.00039 -0.00036 -3.08686 D38 1.13398 -0.00004 -0.00003 -0.00055 -0.00058 1.13340 D39 -0.04012 -0.00001 -0.00022 0.00050 0.00028 -0.03984 D40 -3.12969 -0.00001 -0.00020 0.00039 0.00019 -3.12950 D41 1.99710 0.00001 -0.00026 0.00078 0.00052 1.99763 D42 -1.09247 0.00001 -0.00024 0.00068 0.00043 -1.09204 D43 -2.18528 0.00004 -0.00015 0.00081 0.00066 -2.18462 D44 1.00833 0.00004 -0.00013 0.00070 0.00057 1.00890 D45 0.12641 -0.00003 -0.00018 -0.00109 -0.00127 0.12514 D46 -3.01476 -0.00002 -0.00016 -0.00081 -0.00097 -3.01574 D47 -1.90793 -0.00002 -0.00021 -0.00075 -0.00096 -1.90889 D48 1.23409 -0.00001 -0.00019 -0.00048 -0.00067 1.23342 D49 2.26955 -0.00002 -0.00029 -0.00089 -0.00117 2.26838 D50 -0.87162 -0.00001 -0.00027 -0.00061 -0.00088 -0.87250 D51 -3.11091 -0.00001 0.00007 -0.00027 -0.00020 -3.11111 D52 -0.02404 0.00000 -0.00015 0.00021 0.00006 -0.02398 D53 -0.01932 -0.00001 0.00005 -0.00016 -0.00011 -0.01943 D54 3.06755 0.00000 -0.00017 0.00032 0.00015 3.06770 D55 0.05068 0.00001 -0.00030 0.00055 0.00025 0.05092 D56 -3.13214 0.00001 -0.00014 0.00059 0.00045 -3.13169 D57 -3.04003 0.00001 -0.00029 0.00044 0.00015 -3.03987 D58 0.06035 0.00001 -0.00012 0.00047 0.00035 0.06070 D59 -3.13935 -0.00000 -0.00011 0.00013 0.00002 -3.13933 D60 -0.04842 -0.00000 0.00008 -0.00023 -0.00016 -0.04857 D61 0.05497 -0.00001 0.00010 -0.00034 -0.00024 0.05474 D62 -3.13728 -0.00001 0.00029 -0.00070 -0.00041 -3.13769 D63 -3.11615 0.00001 0.00005 -0.00003 0.00003 -3.11613 D64 0.07733 0.00000 0.00003 0.00002 0.00005 0.07738 D65 0.07680 0.00001 -0.00014 0.00034 0.00020 0.07700 D66 -3.01291 0.00000 -0.00016 0.00039 0.00023 -3.01268 D67 -0.03588 0.00000 0.00007 -0.00004 0.00002 -0.03586 D68 3.05135 0.00000 0.00009 -0.00010 -0.00001 3.05134 D69 3.06715 -0.00001 0.00023 -0.00034 -0.00011 3.06705 D70 -0.03232 -0.00001 0.00006 -0.00037 -0.00031 -0.03263 D71 0.06648 -0.00003 -0.00016 -0.00058 -0.00074 0.06574 D72 -3.12807 -0.00001 -0.00005 -0.00010 -0.00015 -3.12822 D73 -3.07553 -0.00004 -0.00018 -0.00085 -0.00103 -3.07656 D74 0.01311 -0.00001 -0.00007 -0.00037 -0.00044 0.01267 D75 0.00532 -0.00003 -0.00031 -0.00022 -0.00053 0.00479 D76 3.13745 -0.00002 -0.00021 -0.00012 -0.00032 3.13713 D77 -3.12972 -0.00000 -0.00002 -0.00009 -0.00011 -3.12983 D78 0.00241 0.00001 0.00008 0.00002 0.00010 0.00251 D79 -3.08613 0.00000 0.00011 -0.00042 -0.00031 -3.08644 D80 0.05548 -0.00000 0.00011 -0.00048 -0.00036 0.05512 D81 0.06544 -0.00001 -0.00000 -0.00053 -0.00053 0.06491 D82 -3.07613 -0.00001 0.00001 -0.00059 -0.00058 -3.07671 D83 -3.13929 -0.00000 0.00000 -0.00006 -0.00005 -3.13934 D84 0.00703 -0.00000 0.00002 -0.00009 -0.00008 0.00696 D85 0.00229 -0.00000 -0.00000 0.00000 -0.00000 0.00228 D86 -3.13458 -0.00000 0.00001 -0.00003 -0.00002 -3.13460 D87 3.13948 0.00000 -0.00000 0.00005 0.00005 3.13953 D88 -0.00098 0.00000 -0.00001 0.00006 0.00005 -0.00093 D89 -0.00210 0.00000 0.00001 -0.00000 0.00000 -0.00209 D90 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D91 -0.00082 0.00000 0.00000 0.00002 0.00002 -0.00080 D92 -3.14081 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D93 3.13615 0.00000 -0.00001 0.00005 0.00004 3.13619 D94 -0.00385 -0.00000 -0.00001 0.00002 0.00001 -0.00384 D95 -0.00088 -0.00000 -0.00000 -0.00003 -0.00003 -0.00091 D96 3.14125 -0.00000 -0.00001 -0.00004 -0.00005 3.14120 D97 3.13913 -0.00000 -0.00000 -0.00000 -0.00001 3.13912 D98 -0.00193 -0.00000 -0.00001 -0.00002 -0.00003 -0.00196 D99 0.00107 0.00000 0.00001 0.00003 0.00003 0.00110 D100 -3.14108 0.00000 -0.00000 0.00003 0.00002 -3.14106 D101 -3.14107 0.00000 0.00001 0.00004 0.00005 -3.14101 D102 -0.00003 0.00000 0.00000 0.00004 0.00005 0.00002 D103 0.00044 -0.00000 -0.00001 -0.00001 -0.00002 0.00042 D104 3.14089 -0.00000 0.00000 -0.00002 -0.00002 3.14087 D105 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D106 -0.00015 0.00000 0.00001 -0.00002 -0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.005158 0.000006 NO RMS Displacement 0.001460 0.000004 NO Predicted change in Energy=-4.279566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174972 5.331763 7.729287 2 9 0 -0.351190 7.448455 1.374712 3 9 0 2.908806 10.175990 4.808179 4 8 0 2.675725 5.922454 5.014760 5 1 0 1.726838 5.729319 4.974519 6 7 0 5.251497 6.050916 1.659252 7 7 0 4.962603 8.130811 2.524220 8 7 0 4.758624 7.179761 3.480228 9 7 0 1.856917 7.718223 8.754983 10 7 0 -0.055627 9.157004 15.996970 11 6 0 5.253908 7.401051 1.458541 12 6 0 4.932755 5.952105 2.940614 13 6 0 4.382820 7.546718 4.831248 14 6 0 2.865641 7.325498 5.115862 15 6 0 1.980797 8.112181 4.081258 16 6 0 1.172063 7.415980 3.172687 17 6 0 0.428450 8.136662 2.245256 18 6 0 0.417447 9.535490 2.226823 19 6 0 1.245987 10.215410 3.105622 20 6 0 2.015594 9.507492 3.990802 21 6 0 2.510452 7.839491 6.463321 22 6 0 2.173578 7.116380 7.593513 23 6 0 1.754727 5.490450 9.365221 24 6 0 1.629227 6.838786 9.745456 25 6 0 1.269658 7.315664 11.095021 26 6 0 1.089558 6.425029 12.167049 27 6 0 0.748641 6.893833 13.429088 28 6 0 0.582115 8.272930 13.640230 29 6 0 0.761889 9.172786 12.575262 30 6 0 1.102309 8.693772 11.317907 31 6 0 0.229935 8.760766 14.940606 32 1 0 5.482107 7.857642 0.505162 33 1 0 4.817775 5.042679 3.511117 34 1 0 1.143315 6.334481 3.134680 35 1 0 -0.277542 10.040282 1.557091 36 1 0 2.511363 8.916217 6.588872 37 1 0 1.611033 4.612026 9.978149 38 1 0 1.217817 5.357628 12.028487 39 1 0 0.612318 6.199963 14.250678 40 1 0 0.633789 10.236879 12.738730 41 1 0 1.241448 9.382458 10.493457 42 1 0 4.635268 8.595312 4.967497 43 1 0 4.949591 6.937265 5.538583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.158387 0.000000 3 F 5.704202 5.464039 0.000000 4 O 2.822823 4.974017 4.264923 0.000000 5 H 2.819152 4.498027 4.604085 0.969179 0.000000 6 N 6.843063 5.781365 5.693871 4.232084 4.849500 7 N 6.534392 5.479360 3.690163 4.038494 4.716069 8 N 5.305173 5.533136 3.763332 2.876469 3.678100 9 N 2.616945 7.708237 4.767007 4.229008 4.273706 10 N 9.378839 14.724704 11.619606 11.769942 11.679923 11 C 7.285880 5.605925 4.941645 4.634648 5.253286 12 C 5.560717 5.710620 5.042357 3.065475 3.803197 13 C 4.263713 5.862435 3.014352 2.363489 3.221445 14 C 3.358868 4.935517 2.867374 1.419444 1.965868 15 C 4.590920 3.633743 2.376746 2.479769 2.557429 16 C 5.110028 2.356707 3.648118 2.807998 2.529664 17 C 6.402530 1.356214 4.108478 4.197989 3.863935 18 C 7.144040 2.381725 3.644243 5.091801 4.873528 19 C 6.789057 3.633602 2.380173 4.911051 4.883544 20 C 5.606994 4.084756 1.383048 3.786391 3.914802 21 C 2.829119 5.851141 2.890918 2.408459 2.698778 22 C 1.789775 6.719987 4.202363 2.885755 2.997106 23 C 1.696486 8.492167 6.637229 4.467816 4.397282 24 C 2.575634 8.623405 6.095159 4.930954 4.899212 25 C 4.010439 9.855414 7.098778 6.394344 6.339246 26 C 4.697561 10.936073 8.457679 7.343279 7.254145 27 C 6.079656 12.117146 9.474120 8.686666 8.590268 28 C 6.791679 12.328575 9.329537 9.181867 9.103565 29 C 6.343007 11.387036 8.120545 8.449179 8.399993 30 C 5.033081 10.125739 6.916427 7.062967 7.029693 31 C 8.218537 13.641604 10.575694 10.609446 10.523938 32 H 8.336977 5.911929 5.523818 5.653070 6.213450 33 H 4.986074 6.088529 5.628268 2.761037 3.488110 34 H 4.814579 2.563585 4.546950 2.460233 2.022803 35 H 8.141313 2.599279 4.554207 6.134636 5.854977 36 H 3.776508 6.126663 2.217173 3.386364 3.657586 37 H 2.427638 9.269022 7.705226 5.242711 5.128163 38 H 4.404536 10.969789 8.843580 7.185882 7.082070 39 H 6.761967 12.972185 10.499687 9.467673 9.354719 40 H 7.178434 11.742504 8.250639 9.079839 9.044104 41 H 4.992017 9.456658 5.977639 6.636634 6.636242 42 H 4.932676 6.252052 2.346186 3.314546 4.083250 43 H 3.882696 6.759986 3.897130 2.544543 3.487612 6 7 8 9 10 6 N 0.000000 7 N 2.271034 0.000000 8 N 2.198447 1.363838 0.000000 9 N 8.040677 6.974089 6.044245 0.000000 10 N 15.600753 14.413559 13.555639 7.627207 0.000000 11 C 1.364975 1.324039 2.093201 8.054701 15.576920 12 C 1.324104 2.218341 1.352273 6.810788 14.339587 13 C 3.612974 2.449426 1.449532 4.669615 12.122961 14 C 4.389194 3.429634 2.505978 3.796704 11.414321 15 C 4.562061 3.363908 2.991148 4.691936 12.133543 16 C 4.560227 3.911482 3.607464 5.632265 13.000023 17 C 5.287298 4.542730 4.603392 6.677736 13.798009 18 C 5.986019 4.766551 5.095713 6.927583 13.783468 19 C 5.956433 4.300792 4.657693 6.206808 13.000049 20 C 5.277794 3.568050 3.633625 5.091570 12.188555 21 C 5.813037 4.649131 3.793199 2.386112 9.960475 22 C 6.769362 5.874135 4.858559 1.345920 8.930374 23 C 8.480771 8.003828 6.819847 2.312100 7.791091 24 C 8.895408 8.057727 7.011596 1.343982 6.877084 25 C 10.319320 9.368081 8.377137 2.445956 5.401482 26 C 11.308205 10.530637 9.460049 3.728724 4.841842 27 C 12.629936 11.756009 10.730403 4.873926 3.516078 28 C 13.049304 11.948831 11.039198 5.079218 2.596637 29 C 12.209092 10.943270 10.132408 4.231946 3.518049 30 C 10.839284 9.620173 8.780096 2.844241 4.842420 31 C 14.455233 13.302693 12.423722 6.480424 1.163810 32 H 2.156238 2.102642 3.135915 9.012269 16.503059 33 H 2.152687 3.245227 2.138123 6.589639 14.020493 34 H 4.374295 4.264555 3.728855 5.831962 13.222806 35 H 6.818779 5.660436 6.102786 7.858596 14.468570 36 H 6.326092 4.811115 4.210597 2.560377 9.754985 37 H 9.193880 8.898085 7.663131 3.347395 7.724040 38 H 11.147747 10.585134 9.430282 4.086158 5.639661 39 H 13.419694 12.655550 11.582506 5.835820 3.498540 40 H 12.712212 11.292048 10.586789 4.869282 3.501079 41 H 10.257819 8.883825 8.149098 2.484104 5.658788 42 H 4.218789 2.508488 2.056933 4.778449 11.998719 43 H 3.990736 3.242083 2.081370 4.529873 11.804969 11 12 13 14 15 11 C 0.000000 12 C 2.097409 0.000000 13 C 3.486426 2.533715 0.000000 14 C 4.368698 3.300132 1.559415 0.000000 15 C 4.254127 3.831585 2.579137 1.572331 0.000000 16 C 4.427186 4.042226 3.616196 2.579210 1.401516 17 C 4.944197 5.054164 4.761557 3.852047 2.404430 18 C 5.342044 5.808454 5.144164 4.384548 2.812259 19 C 5.166906 5.638727 4.465358 3.875040 2.432156 20 C 4.619103 4.717361 3.186651 2.597968 1.398673 21 C 5.724211 4.673247 2.501027 1.485258 2.455426 22 C 6.870760 5.533359 3.563151 2.580976 3.655779 23 C 8.854956 7.182517 5.629566 4.760103 5.902952 24 C 9.062418 7.616126 5.677401 4.816508 5.816208 25 C 10.428005 9.042783 6.998573 6.188505 7.094578 26 C 11.531113 10.006044 8.118974 7.326974 8.307876 27 C 12.800340 11.331450 9.357157 8.589398 9.507077 28 C 13.075908 11.781175 9.621378 8.875639 9.662097 29 C 12.120180 10.981591 8.702011 7.967490 8.646313 30 C 10.775620 9.610832 7.358956 6.591424 7.312939 31 C 14.451824 13.191092 10.996340 10.272903 11.018695 32 H 1.081426 3.140746 4.474385 5.328004 5.011229 33 H 3.156770 1.079698 2.863938 3.405480 4.218453 34 H 4.565522 3.813624 3.852565 2.805995 2.181193 35 H 6.129615 6.765686 6.217470 5.469415 3.897318 36 H 6.011453 5.287616 2.909832 2.196738 2.686280 37 H 9.676410 7.896616 6.541086 5.707785 6.867396 38 H 11.497363 9.835832 8.161471 7.373752 8.445600 39 H 13.661103 12.109713 10.235042 9.475713 10.437740 40 H 12.515194 11.525774 9.155352 8.459634 9.015575 41 H 10.082436 9.079565 6.730437 5.982275 6.578491 42 H 3.757891 3.344144 1.087127 2.183121 2.839903 43 H 4.117578 2.778537 1.092238 2.161542 3.509695 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440578 1.398992 0.000000 19 C 2.801208 2.393697 1.386022 0.000000 20 C 2.399016 2.728576 2.380436 1.370031 0.000000 21 C 3.577557 4.713291 5.020457 4.303255 3.023320 22 C 4.542741 5.717543 6.143081 5.532231 4.326881 23 C 6.511116 7.710729 8.313085 7.859176 6.714838 24 C 6.613883 7.705800 8.079014 7.458945 6.355102 25 C 7.923570 8.927486 9.181439 8.499387 7.471978 26 C 9.049162 10.090031 10.437183 9.823488 8.786930 27 C 10.278409 11.257231 11.514286 10.856067 9.875102 28 C 10.519119 11.396825 11.484208 10.732751 9.833131 29 C 9.574081 10.387192 10.360520 9.539156 8.681979 30 C 8.245133 9.114683 9.155617 8.353302 7.428506 31 C 11.881918 12.712231 12.738745 11.967256 11.119550 32 H 5.087949 5.352123 5.606252 5.501469 5.185403 33 H 4.363291 5.517364 6.418539 6.299145 5.293097 34 H 1.082549 2.133064 3.405517 3.882395 3.400267 35 H 3.405652 2.143773 1.089204 2.179394 3.386043 36 H 3.964184 4.879880 4.878058 3.927099 2.710232 37 H 7.373545 8.580163 9.260032 8.874841 7.744519 38 H 9.091980 10.200870 10.684930 10.159545 9.080870 39 H 11.158579 12.162021 12.479455 11.863289 10.870786 40 H 9.987811 10.703553 10.537501 9.652565 8.886373 41 H 7.580602 8.381276 8.309009 7.434644 6.549768 42 H 4.075040 5.031726 5.117151 4.192674 2.940867 43 H 4.482895 5.720600 6.185373 5.512006 4.196430 21 22 23 24 25 21 C 0.000000 22 C 1.383368 0.000000 23 C 3.809217 2.440908 0.000000 24 C 3.542652 2.237015 1.406534 0.000000 25 C 4.823548 3.621787 2.561037 1.475815 0.000000 26 C 6.045838 4.750820 3.027562 2.515263 1.405316 27 C 7.247080 6.011149 4.415508 3.787824 2.428430 28 C 7.444084 6.358707 5.233825 4.280477 2.804847 29 C 6.495458 5.571310 4.984947 3.769301 2.428548 30 C 5.126370 4.184124 3.807874 2.488216 1.406010 31 C 8.826884 7.775701 6.641151 5.713284 4.237672 32 H 6.658131 7.857516 9.899374 10.063090 11.409802 33 H 4.675617 5.287530 6.622182 7.229095 8.675897 34 H 3.900509 4.642629 6.317108 6.647766 8.021578 35 H 6.057019 7.141119 9.262720 8.996370 10.039396 36 H 1.084022 2.088735 4.473980 3.880452 4.940545 37 H 4.855873 3.503532 1.080721 2.238959 2.945098 38 H 6.229095 4.865766 2.720092 2.752329 2.169782 39 H 8.181314 6.898927 5.067168 4.662534 3.411020 40 H 6.974962 6.211418 5.930064 4.636553 3.411686 41 H 4.498124 3.796531 4.084618 2.679580 2.152745 42 H 2.706214 3.891416 6.105543 5.911900 7.107136 43 H 2.760171 3.458477 5.190721 5.360251 6.675260 26 27 28 29 30 26 C 0.000000 27 C 1.388793 0.000000 28 C 2.417127 1.405070 0.000000 29 C 2.797173 2.433685 1.405780 0.000000 30 C 2.422478 2.796775 2.416795 1.387906 0.000000 31 C 3.726559 2.457475 1.432827 2.459185 3.726859 32 H 12.543782 13.797192 14.025420 13.026794 11.696033 33 H 9.525526 10.878914 11.444399 10.754846 9.385155 34 H 9.032983 10.317146 10.697622 9.865397 8.516639 35 H 11.292043 12.324671 12.241928 11.101039 9.949402 36 H 6.272449 7.347503 7.338765 6.242063 4.939503 37 H 2.889671 4.226032 5.279369 5.316632 4.326015 38 H 1.083971 2.131135 3.391286 3.881013 3.412935 39 H 2.149400 1.083996 2.161192 3.415709 3.880763 40 H 3.881333 3.415515 2.161589 1.084170 2.149285 41 H 3.401525 3.879955 3.401170 2.146591 1.083220 42 H 8.313587 9.465698 9.578532 8.556555 7.267682 43 H 7.687574 8.939236 9.300297 8.488183 7.161527 31 32 33 34 35 31 C 0.000000 32 H 15.387754 0.000000 33 H 12.864901 4.171465 0.000000 34 H 12.087225 5.297122 3.913070 0.000000 35 H 13.454114 6.248521 7.399764 4.270899 0.000000 36 H 8.659131 6.852548 5.458608 4.524197 5.861769 37 H 6.614035 10.735768 7.231262 7.072388 10.195435 38 H 4.586687 12.538790 9.252269 8.947603 11.567778 39 H 2.679540 14.676578 11.591520 11.129486 13.291616 40 H 2.681467 13.372626 11.385705 10.379118 11.220438 41 H 4.602912 10.957841 8.965315 7.965639 9.088383 42 H 10.904001 4.601492 3.843898 4.545802 6.152601 43 H 10.677000 5.144511 2.778030 4.542008 7.266629 36 37 38 39 40 36 H 0.000000 37 H 5.551924 0.000000 38 H 6.627687 2.216851 0.000000 39 H 8.347915 4.666206 2.452404 0.000000 40 H 6.564312 6.341513 4.965141 4.310817 0.000000 41 H 4.132294 4.812397 4.307683 4.963949 2.478010 42 H 2.691246 7.079492 8.486410 10.397080 8.893741 43 H 3.311240 6.021831 7.651159 9.759925 9.019740 41 42 43 41 H 0.000000 42 H 6.532522 0.000000 43 H 6.654327 1.781589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099113 0.0578040 0.0546220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5563221212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000576 -0.000004 -0.000032 Rot= 1.000000 0.000002 -0.000012 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1720 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2610 1222. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906337 A.U. after 8 cycles NFock= 8 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 -0.000001597 0.000012070 0.000040613 2 9 -0.000000945 -0.000004945 -0.000017954 3 9 -0.000004820 -0.000000306 -0.000003067 4 8 0.000019766 0.000028838 -0.000028650 5 1 -0.000019514 0.000006013 -0.000023675 6 7 0.000012034 0.000034094 -0.000014361 7 7 0.000002947 -0.000049466 -0.000020953 8 7 0.000008836 -0.000016494 0.000019246 9 7 0.000005502 0.000003810 0.000011041 10 7 -0.000022539 -0.000005192 -0.000011401 11 6 0.000002351 0.000037136 -0.000064975 12 6 -0.000025256 0.000009220 0.000058910 13 6 -0.000022784 -0.000017830 0.000014948 14 6 -0.000019847 0.000002489 0.000012347 15 6 0.000024190 -0.000026028 0.000020925 16 6 0.000010033 0.000005049 0.000008123 17 6 -0.000011644 0.000036323 0.000015465 18 6 0.000004213 -0.000051080 -0.000000256 19 6 -0.000007788 0.000050258 -0.000002439 20 6 0.000018867 -0.000020113 0.000002046 21 6 -0.000000612 0.000000241 -0.000017835 22 6 -0.000008806 -0.000020702 0.000006113 23 6 0.000012266 -0.000006804 -0.000032567 24 6 -0.000015276 0.000018093 0.000025862 25 6 0.000003124 0.000011141 -0.000008583 26 6 0.000005128 0.000004812 -0.000021137 27 6 -0.000005531 0.000022138 0.000005752 28 6 -0.000016628 -0.000014407 -0.000015015 29 6 -0.000006134 -0.000002349 0.000016547 30 6 0.000012503 -0.000029750 -0.000015430 31 6 0.000045678 0.000012597 0.000032103 32 1 0.000004589 0.000001251 -0.000012306 33 1 -0.000004337 -0.000005425 0.000008948 34 1 -0.000007078 -0.000011193 0.000004020 35 1 -0.000006900 0.000002130 -0.000003643 36 1 0.000003823 0.000003985 0.000007924 37 1 -0.000000535 -0.000009550 0.000001361 38 1 -0.000000311 -0.000008103 -0.000003328 39 1 -0.000000872 -0.000001064 0.000003155 40 1 0.000000250 0.000000104 0.000003037 41 1 0.000002102 0.000003609 -0.000005199 42 1 0.000002887 0.000003323 -0.000000943 43 1 0.000008668 -0.000007922 0.000005228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064975 RMS 0.000018343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063716 RMS 0.000014792 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.44D-07 DEPred=-4.28D-07 R= 8.03D-01 Trust test= 8.03D-01 RLast= 4.50D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00680 0.00871 0.01074 0.01086 Eigenvalues --- 0.01190 0.01454 0.01496 0.01591 0.01681 Eigenvalues --- 0.01732 0.01760 0.01813 0.01953 0.01987 Eigenvalues --- 0.02017 0.02021 0.02056 0.02085 0.02088 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02166 0.02194 0.02240 0.02277 0.02296 Eigenvalues --- 0.02398 0.02407 0.02447 0.02458 0.03409 Eigenvalues --- 0.04375 0.05430 0.05604 0.06769 0.07490 Eigenvalues --- 0.07830 0.08206 0.09417 0.12363 0.13050 Eigenvalues --- 0.15772 0.15857 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16069 Eigenvalues --- 0.16313 0.17673 0.20223 0.22017 0.22040 Eigenvalues --- 0.22496 0.22895 0.23153 0.23564 0.23664 Eigenvalues --- 0.23882 0.24041 0.24516 0.24822 0.24919 Eigenvalues --- 0.24999 0.25014 0.25098 0.25391 0.25775 Eigenvalues --- 0.26145 0.27030 0.29825 0.32273 0.33182 Eigenvalues --- 0.34303 0.34413 0.34997 0.35090 0.35258 Eigenvalues --- 0.35373 0.35379 0.35399 0.35543 0.35632 Eigenvalues --- 0.35859 0.35896 0.36113 0.36573 0.37513 Eigenvalues --- 0.38746 0.40093 0.40620 0.41172 0.41883 Eigenvalues --- 0.42630 0.43134 0.43780 0.44737 0.44951 Eigenvalues --- 0.45502 0.45862 0.46071 0.46184 0.47507 Eigenvalues --- 0.48254 0.49254 0.50430 0.50525 0.51555 Eigenvalues --- 0.52380 0.52930 0.53189 0.54620 0.54938 Eigenvalues --- 0.58780 0.64183 1.25552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.39575023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21918 -0.00229 -0.16360 -0.04931 -0.00010 RFO-DIIS coefs: -0.00035 -0.00354 Iteration 1 RMS(Cart)= 0.00064530 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38218 -0.00001 0.00006 -0.00011 -0.00005 3.38214 R2 3.20589 -0.00002 0.00002 -0.00013 -0.00011 3.20578 R3 2.56287 0.00002 -0.00004 0.00008 0.00003 2.56291 R4 2.61358 -0.00001 -0.00005 0.00008 0.00004 2.61362 R5 1.83148 0.00002 -0.00006 0.00004 -0.00002 1.83146 R6 2.68236 -0.00003 0.00018 -0.00018 -0.00000 2.68236 R7 2.57943 -0.00000 0.00003 -0.00001 0.00002 2.57945 R8 2.50219 0.00006 -0.00005 0.00013 0.00007 2.50227 R9 2.57728 0.00004 -0.00002 0.00006 0.00004 2.57732 R10 2.50207 0.00000 -0.00002 0.00002 -0.00000 2.50207 R11 2.55543 -0.00003 0.00003 -0.00008 -0.00006 2.55537 R12 2.73922 0.00002 -0.00003 0.00007 0.00005 2.73926 R13 2.54342 0.00001 -0.00003 0.00005 0.00003 2.54345 R14 2.53976 -0.00001 0.00004 -0.00006 -0.00001 2.53975 R15 2.19928 -0.00001 0.00001 -0.00001 0.00000 2.19929 R16 2.04360 0.00001 -0.00002 0.00004 0.00002 2.04362 R17 2.04033 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94687 -0.00000 -0.00002 0.00003 0.00001 2.94688 R19 2.05437 0.00000 -0.00001 0.00001 0.00000 2.05437 R20 2.06403 0.00001 -0.00003 0.00004 0.00001 2.06404 R21 2.97127 -0.00004 -0.00007 -0.00014 -0.00021 2.97107 R22 2.80673 0.00002 0.00001 0.00001 0.00002 2.80675 R23 2.64848 -0.00000 -0.00003 0.00001 -0.00002 2.64846 R24 2.64311 0.00001 0.00007 -0.00003 0.00004 2.64315 R25 2.62697 0.00000 0.00001 -0.00000 0.00000 2.62698 R26 2.04572 0.00001 -0.00001 0.00003 0.00002 2.04574 R27 2.64371 -0.00003 0.00007 -0.00012 -0.00005 2.64367 R28 2.61920 0.00002 -0.00004 0.00012 0.00008 2.61928 R29 2.05830 0.00001 -0.00001 0.00003 0.00002 2.05831 R30 2.58898 0.00003 -0.00008 0.00011 0.00003 2.58902 R31 2.61419 0.00003 -0.00002 0.00001 -0.00000 2.61418 R32 2.04850 0.00000 -0.00000 0.00002 0.00001 2.04852 R33 2.65796 0.00001 -0.00004 0.00009 0.00005 2.65802 R34 2.04227 0.00001 -0.00001 0.00003 0.00001 2.04228 R35 2.78889 -0.00002 0.00004 -0.00007 -0.00004 2.78885 R36 2.65566 -0.00001 0.00001 -0.00003 -0.00002 2.65565 R37 2.65697 -0.00002 0.00002 -0.00006 -0.00004 2.65694 R38 2.62444 0.00002 -0.00000 0.00005 0.00004 2.62448 R39 2.04841 0.00001 -0.00003 0.00003 -0.00000 2.04841 R40 2.65520 -0.00001 0.00001 -0.00004 -0.00002 2.65517 R41 2.04846 0.00000 -0.00002 0.00001 -0.00001 2.04845 R42 2.65654 -0.00001 0.00002 -0.00002 -0.00000 2.65654 R43 2.70765 0.00002 -0.00004 0.00005 0.00002 2.70767 R44 2.62276 0.00002 -0.00002 0.00005 0.00003 2.62279 R45 2.04878 0.00000 -0.00001 0.00000 -0.00001 2.04877 R46 2.04699 0.00001 -0.00001 0.00002 0.00001 2.04700 A1 1.55049 0.00001 -0.00001 0.00004 0.00003 1.55051 A2 1.90808 -0.00001 0.00002 -0.00009 -0.00006 1.90802 A3 1.78906 0.00003 -0.00008 0.00017 0.00008 1.78915 A4 1.78519 0.00005 -0.00009 0.00022 0.00013 1.78532 A5 1.91144 -0.00002 0.00003 -0.00009 -0.00006 1.91138 A6 2.11247 0.00003 -0.00005 0.00014 0.00010 2.11257 A7 2.25898 -0.00001 0.00001 -0.00005 -0.00004 2.25894 A8 1.96409 0.00001 0.00002 0.00000 0.00002 1.96411 A9 2.01134 -0.00006 0.00011 -0.00026 -0.00015 2.01119 A10 2.15032 0.00002 -0.00005 0.00010 0.00005 2.15037 A11 2.12150 0.00003 -0.00006 0.00015 0.00010 2.12160 A12 1.92774 -0.00001 0.00003 -0.00004 -0.00001 1.92773 A13 2.21408 0.00001 0.00002 0.00004 0.00006 2.21414 A14 2.14137 -0.00000 -0.00005 -0.00000 -0.00005 2.14132 A15 1.96756 -0.00000 0.00001 -0.00000 0.00001 1.96757 A16 1.87632 -0.00000 0.00002 -0.00005 -0.00004 1.87628 A17 1.90477 -0.00000 0.00002 -0.00002 0.00000 1.90478 A18 1.91759 0.00000 0.00004 -0.00000 0.00004 1.91763 A19 1.88336 0.00000 -0.00003 0.00005 0.00003 1.88339 A20 1.91404 -0.00000 -0.00007 0.00003 -0.00004 1.91400 A21 1.83112 -0.00000 -0.00002 -0.00004 -0.00006 1.83106 A22 1.95237 -0.00004 0.00011 -0.00024 -0.00014 1.95224 A23 1.95486 0.00004 -0.00015 0.00017 0.00002 1.95487 A24 1.93526 0.00002 0.00005 0.00005 0.00010 1.93536 A25 1.92746 -0.00001 -0.00002 0.00003 0.00001 1.92748 A26 1.86422 0.00000 0.00003 0.00004 0.00006 1.86429 A27 2.09760 -0.00003 0.00010 -0.00012 -0.00002 2.09758 A28 2.12666 0.00003 -0.00006 0.00015 0.00010 2.12676 A29 2.05780 -0.00000 -0.00004 -0.00003 -0.00007 2.05773 A30 2.07561 0.00000 0.00008 -0.00005 0.00003 2.07564 A31 2.13454 -0.00000 -0.00002 0.00004 0.00002 2.13456 A32 2.07179 -0.00000 -0.00006 0.00001 -0.00005 2.07174 A33 2.06312 0.00000 -0.00002 0.00001 -0.00001 2.06311 A34 2.08795 -0.00000 0.00007 -0.00004 0.00003 2.08798 A35 2.13101 0.00000 -0.00006 0.00004 -0.00002 2.13099 A36 2.06854 0.00001 -0.00005 0.00014 0.00009 2.06863 A37 2.06748 -0.00001 0.00000 -0.00009 -0.00009 2.06739 A38 2.14592 -0.00000 0.00005 -0.00005 -0.00000 2.14592 A39 2.08516 -0.00002 0.00011 -0.00027 -0.00016 2.08500 A40 2.04883 0.00000 -0.00000 -0.00006 -0.00006 2.04877 A41 2.08849 -0.00000 0.00005 -0.00010 -0.00005 2.08844 A42 2.14514 0.00000 -0.00005 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A61 2.09090 0.00000 -0.00002 0.00002 0.00000 2.09091 A62 2.09850 -0.00000 -0.00001 0.00001 -0.00000 2.09850 A63 2.09379 -0.00000 0.00002 -0.00003 -0.00000 2.09378 A64 2.09357 -0.00001 0.00003 -0.00003 -0.00000 2.09356 A65 2.09404 0.00000 -0.00002 0.00002 0.00001 2.09404 A66 2.09558 0.00000 -0.00001 0.00001 -0.00000 2.09558 A67 2.09064 0.00000 -0.00002 0.00001 -0.00000 2.09064 A68 2.09315 -0.00000 0.00002 -0.00003 -0.00000 2.09315 A69 2.09939 0.00000 -0.00001 0.00001 0.00001 2.09940 A70 2.10725 0.00000 0.00001 -0.00000 0.00000 2.10726 A71 2.07970 -0.00000 0.00001 -0.00000 0.00000 2.07970 A72 2.09624 0.00000 -0.00002 0.00001 -0.00001 2.09623 A73 3.14155 -0.00000 -0.00014 0.00011 -0.00003 3.14152 A74 3.14214 -0.00005 0.00009 -0.00161 -0.00153 3.14061 D1 -0.00656 0.00000 0.00006 0.00004 0.00010 -0.00646 D2 3.08696 -0.00000 0.00009 0.00004 0.00013 3.08709 D3 0.00101 -0.00000 -0.00010 0.00006 -0.00004 0.00098 D4 3.13623 -0.00000 -0.00000 -0.00000 -0.00001 3.13622 D5 -2.91260 0.00001 0.00070 0.00033 0.00102 -2.91158 D6 -0.81319 0.00001 0.00081 0.00023 0.00104 -0.81216 D7 1.27923 0.00001 0.00081 0.00023 0.00104 1.28026 D8 0.00218 0.00000 0.00009 -0.00015 -0.00006 0.00212 D9 3.13658 -0.00000 0.00002 -0.00001 0.00001 3.13659 D10 -0.00404 -0.00001 -0.00004 -0.00001 -0.00005 -0.00409 D11 3.13724 -0.00000 0.00004 0.00000 0.00004 3.13728 D12 -0.00306 -0.00000 0.00008 -0.00023 -0.00016 -0.00321 D13 -3.12095 0.00000 0.00011 -0.00010 0.00001 -3.12094 D14 0.00053 -0.00000 -0.00011 0.00024 0.00013 0.00066 D15 -3.13400 0.00000 -0.00003 0.00010 0.00007 -3.13393 D16 0.00471 0.00000 -0.00002 0.00016 0.00013 0.00485 D17 -3.13659 0.00000 -0.00010 0.00014 0.00005 -3.13654 D18 3.12001 0.00000 -0.00006 0.00001 -0.00005 3.11996 D19 -0.02129 -0.00000 -0.00014 -0.00000 -0.00014 -0.02143 D20 1.79167 -0.00001 -0.00011 -0.00021 -0.00032 1.79136 D21 -0.32428 -0.00000 -0.00017 -0.00016 -0.00034 -0.32462 D22 -2.39911 -0.00000 -0.00012 -0.00016 -0.00027 -2.39938 D23 -1.32100 -0.00000 -0.00007 -0.00004 -0.00011 -1.32111 D24 2.84624 0.00000 -0.00013 -0.00000 -0.00013 2.84610 D25 0.77141 0.00000 -0.00008 0.00001 -0.00007 0.77134 D26 0.01053 -0.00001 -0.00000 -0.00014 -0.00014 0.01039 D27 -3.08506 -0.00000 -0.00003 -0.00013 -0.00017 -3.08522 D28 -0.00996 0.00000 -0.00007 0.00019 0.00012 -0.00984 D29 3.14037 0.00000 -0.00004 0.00012 0.00007 3.14044 D30 1.12859 -0.00002 0.00016 -0.00003 0.00013 1.12872 D31 -0.98215 0.00002 0.00002 0.00026 0.00027 -0.98187 D32 -3.04508 0.00001 -0.00004 0.00016 0.00012 -3.04495 D33 -3.06229 -0.00002 0.00021 -0.00010 0.00011 -3.06218 D34 1.11016 0.00001 0.00007 0.00018 0.00025 1.11041 D35 -0.95277 0.00001 0.00001 0.00009 0.00010 -0.95267 D36 -0.97612 -0.00002 0.00014 -0.00004 0.00010 -0.97602 D37 -3.08686 0.00001 -0.00000 0.00025 0.00024 -3.08661 D38 1.13340 0.00001 -0.00006 0.00015 0.00009 1.13349 D39 -0.03984 0.00002 -0.00008 0.00039 0.00031 -0.03953 D40 -3.12950 0.00002 -0.00007 0.00019 0.00011 -3.12939 D41 1.99763 0.00000 -0.00000 0.00022 0.00021 1.99784 D42 -1.09204 -0.00000 0.00000 0.00002 0.00002 -1.09202 D43 -2.18462 -0.00001 0.00003 0.00030 0.00033 -2.18429 D44 1.00890 -0.00001 0.00003 0.00010 0.00013 1.00903 D45 0.12514 0.00001 -0.00009 -0.00005 -0.00014 0.12500 D46 -3.01574 0.00001 -0.00006 -0.00013 -0.00019 -3.01593 D47 -1.90889 0.00001 0.00004 -0.00012 -0.00009 -1.90898 D48 1.23342 0.00000 0.00007 -0.00021 -0.00014 1.23328 D49 2.26838 -0.00001 -0.00004 -0.00022 -0.00026 2.26812 D50 -0.87250 -0.00001 -0.00000 -0.00030 -0.00031 -0.87281 D51 -3.11111 -0.00000 -0.00008 -0.00008 -0.00017 -3.11128 D52 -0.02398 -0.00000 0.00001 -0.00003 -0.00001 -0.02399 D53 -0.01943 -0.00000 -0.00009 0.00011 0.00003 -0.01941 D54 3.06770 0.00000 0.00001 0.00017 0.00018 3.06788 D55 0.05092 -0.00000 0.00029 -0.00021 0.00008 0.05101 D56 -3.13169 0.00000 0.00018 0.00014 0.00032 -3.13137 D57 -3.03987 -0.00000 0.00029 -0.00040 -0.00011 -3.03998 D58 0.06070 0.00000 0.00018 -0.00005 0.00013 0.06082 D59 -3.13933 -0.00001 0.00010 -0.00030 -0.00020 -3.13953 D60 -0.04857 -0.00000 -0.00007 -0.00003 -0.00010 -0.04867 D61 0.05474 -0.00001 0.00001 -0.00036 -0.00034 0.05439 D62 -3.13769 -0.00000 -0.00016 -0.00009 -0.00025 -3.13794 D63 -3.11613 0.00001 -0.00003 0.00017 0.00013 -3.11599 D64 0.07738 0.00001 0.00002 0.00016 0.00018 0.07756 D65 0.07700 -0.00000 0.00015 -0.00011 0.00004 0.07704 D66 -3.01268 -0.00000 0.00020 -0.00011 0.00009 -3.01259 D67 -0.03586 0.00000 -0.00006 0.00017 0.00011 -0.03575 D68 3.05134 0.00000 -0.00012 0.00017 0.00006 3.05140 D69 3.06705 0.00000 -0.00022 0.00026 0.00004 3.06709 D70 -0.03263 -0.00000 -0.00010 -0.00009 -0.00020 -0.03283 D71 0.06574 0.00001 -0.00005 -0.00003 -0.00009 0.06565 D72 -3.12822 0.00000 -0.00002 -0.00004 -0.00006 -3.12828 D73 -3.07656 0.00001 -0.00009 0.00005 -0.00004 -3.07660 D74 0.01267 0.00000 -0.00006 0.00004 -0.00001 0.01265 D75 0.00479 -0.00000 0.00012 -0.00016 -0.00004 0.00475 D76 3.13713 -0.00000 0.00009 -0.00008 0.00001 3.13713 D77 -3.12983 -0.00000 0.00002 -0.00008 -0.00007 -3.12989 D78 0.00251 -0.00000 -0.00001 -0.00001 -0.00002 0.00249 D79 -3.08644 -0.00000 -0.00025 -0.00024 -0.00048 -3.08692 D80 0.05512 -0.00000 -0.00025 -0.00022 -0.00047 0.05465 D81 0.06491 -0.00001 -0.00021 -0.00032 -0.00053 0.06439 D82 -3.07671 -0.00000 -0.00022 -0.00030 -0.00051 -3.07723 D83 -3.13934 0.00000 -0.00001 0.00001 0.00000 -3.13934 D84 0.00696 -0.00000 -0.00003 -0.00002 -0.00004 0.00691 D85 0.00228 -0.00000 0.00000 -0.00002 -0.00001 0.00227 D86 -3.13460 -0.00000 -0.00002 -0.00004 -0.00006 -3.13466 D87 3.13953 -0.00000 0.00000 -0.00001 -0.00001 3.13953 D88 -0.00093 -0.00000 0.00001 -0.00001 0.00000 -0.00093 D89 -0.00209 0.00000 -0.00000 0.00001 0.00001 -0.00209 D90 3.14063 0.00000 0.00000 0.00001 0.00002 3.14064 D91 -0.00080 -0.00000 0.00000 -0.00001 -0.00001 -0.00081 D92 -3.14082 0.00000 -0.00001 0.00001 -0.00000 -3.14082 D93 3.13619 0.00000 0.00002 0.00001 0.00003 3.13622 D94 -0.00384 0.00000 0.00001 0.00003 0.00004 -0.00379 D95 -0.00091 0.00000 -0.00001 0.00005 0.00004 -0.00087 D96 3.14120 0.00000 -0.00001 0.00006 0.00006 3.14126 D97 3.13912 0.00000 0.00000 0.00003 0.00003 3.13915 D98 -0.00196 0.00000 0.00000 0.00004 0.00005 -0.00191 D99 0.00110 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14106 -0.00000 0.00001 -0.00002 -0.00001 -3.14107 D101 -3.14101 -0.00000 0.00001 -0.00007 -0.00006 -3.14107 D102 0.00002 -0.00000 0.00001 -0.00004 -0.00003 -0.00001 D103 0.00042 0.00000 -0.00000 0.00002 0.00002 0.00044 D104 3.14087 0.00000 -0.00001 0.00002 0.00001 3.14089 D105 -3.14061 -0.00000 -0.00000 -0.00001 -0.00001 -3.14062 D106 -0.00016 -0.00000 -0.00001 -0.00001 -0.00002 -0.00018 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.003142 0.000006 NO RMS Displacement 0.000645 0.000004 NO Predicted change in Energy=-1.197651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174820 5.331684 7.729333 2 9 0 -0.351551 7.447809 1.375395 3 9 0 2.908947 10.175968 4.807876 4 8 0 2.676052 5.922449 5.014649 5 1 0 1.727196 5.729409 4.973485 6 7 0 5.251590 6.051475 1.658893 7 7 0 4.962497 8.131142 2.524082 8 7 0 4.758840 7.179999 3.480099 9 7 0 1.857266 7.718158 8.755073 10 7 0 -0.056802 9.157162 15.996618 11 6 0 5.253845 7.401630 1.458248 12 6 0 4.932992 5.952454 2.940315 13 6 0 4.383101 7.546700 4.831233 14 6 0 2.865921 7.325490 5.115876 15 6 0 1.980993 8.111998 4.081376 16 6 0 1.172040 7.415680 3.173106 17 6 0 0.428119 8.136202 2.245795 18 6 0 0.416943 9.535002 2.227291 19 6 0 1.245620 10.215195 3.105813 20 6 0 2.015616 9.507321 3.990716 21 6 0 2.510765 7.839373 6.463398 22 6 0 2.173793 7.116277 7.593568 23 6 0 1.754478 5.490395 9.365177 24 6 0 1.629240 6.838761 9.745494 25 6 0 1.269672 7.315683 11.095023 26 6 0 1.088665 6.425028 12.166871 27 6 0 0.747755 6.893912 13.428907 28 6 0 0.582174 8.273087 13.640201 29 6 0 0.762829 9.172956 12.575393 30 6 0 1.103238 8.693859 11.318048 31 6 0 0.230077 8.761008 14.940577 32 1 0 5.481883 7.858345 0.504879 33 1 0 4.818204 5.042972 3.510776 34 1 0 1.143209 6.334164 3.135288 35 1 0 -0.278355 10.039592 1.557713 36 1 0 2.511840 8.916095 6.589041 37 1 0 1.610561 4.611950 9.978035 38 1 0 1.216155 5.357551 12.028190 39 1 0 0.610725 6.200030 14.250365 40 1 0 0.635444 10.237112 12.738975 41 1 0 1.243064 9.382564 10.493723 42 1 0 4.635636 8.595251 4.967657 43 1 0 4.949906 6.937106 5.538428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157728 0.000000 3 F 5.704467 5.464030 0.000000 4 O 2.823074 4.973659 4.264905 0.000000 5 H 2.820151 4.496704 4.603895 0.969168 0.000000 6 N 6.843600 5.781463 5.693462 4.232156 4.848877 7 N 6.534734 5.479555 3.689728 4.038450 4.715408 8 N 5.305603 5.533317 3.763101 2.876505 3.677674 9 N 2.616915 7.707892 4.767308 4.229155 4.274628 10 N 9.378828 14.723754 11.619878 11.770110 11.680821 11 C 7.286397 5.606198 4.941205 4.634758 5.252663 12 C 5.561256 5.710644 5.042084 3.065541 3.802717 13 C 4.264011 5.862553 3.014420 2.363440 3.221276 14 C 3.359025 4.935411 2.867392 1.419444 1.965819 15 C 4.590785 3.633764 2.376736 2.479563 2.556756 16 C 5.109581 2.356719 3.648083 2.807681 2.528453 17 C 6.401990 1.356232 4.108456 4.197673 3.862713 18 C 7.143563 2.381740 3.644220 5.091511 4.872462 19 C 6.788891 3.633693 2.380171 4.910953 4.882867 20 C 5.607009 4.084725 1.383068 3.786281 3.914287 21 C 2.829127 5.850978 2.891190 2.408483 2.699217 22 C 1.789751 6.719595 4.202647 2.885882 2.997947 23 C 1.696426 8.491375 6.637498 4.468004 4.398275 24 C 2.575624 8.622820 6.095463 4.931159 4.900237 25 C 4.010413 9.854796 7.099061 6.394525 6.340254 26 C 4.697539 10.935093 8.458001 7.343477 7.255095 27 C 6.079656 12.116205 9.474430 8.686875 8.591247 28 C 6.791666 12.327952 9.329780 9.182046 9.104578 29 C 6.342979 11.386744 8.120725 8.449323 8.401013 30 C 5.033029 10.125483 6.916616 7.063094 7.030702 31 C 8.218536 13.641003 10.575921 10.609630 10.524965 32 H 8.337471 5.912299 5.523329 5.653177 6.212768 33 H 4.986688 6.088469 5.628088 2.761146 3.487842 34 H 4.813984 2.563540 4.546959 2.459902 2.021321 35 H 8.140723 2.599219 4.554234 6.134313 5.853838 36 H 3.776487 6.126742 2.217548 3.386383 3.657958 37 H 2.427563 9.268085 7.705494 5.242888 5.129116 38 H 4.404529 10.968542 8.843960 7.186109 7.082958 39 H 6.761972 12.971036 10.500024 9.467897 9.355666 40 H 7.178399 11.742458 8.250751 9.079956 9.045117 41 H 4.991958 9.456742 5.977751 6.636723 6.637239 42 H 4.932884 6.252440 2.346412 3.314521 4.083150 43 H 3.883111 6.759963 3.897364 2.544461 3.487628 6 7 8 9 10 6 N 0.000000 7 N 2.270935 0.000000 8 N 2.198445 1.363861 0.000000 9 N 8.040836 6.974113 6.044345 0.000000 10 N 15.601111 14.413719 13.555915 7.627212 0.000000 11 C 1.364984 1.324037 2.093330 8.054849 15.577197 12 C 1.324142 2.218288 1.352244 6.810963 14.339988 13 C 3.612993 2.449534 1.449557 4.669664 12.123206 14 C 4.389222 3.429592 2.506009 3.796752 11.414371 15 C 4.561906 3.363762 2.991085 4.691893 12.133341 16 C 4.560332 3.911609 3.607621 5.631996 12.999433 17 C 5.287383 4.542912 4.603583 6.677418 13.797196 18 C 5.985971 4.766652 5.095845 6.927293 13.782654 19 C 5.956336 4.300797 4.657813 6.206725 12.999561 20 C 5.277481 3.567771 3.633516 5.091686 12.188486 21 C 5.813087 4.649121 3.793243 2.386111 9.960484 22 C 6.769565 5.874224 4.858720 1.345936 8.930398 23 C 8.481239 8.004093 6.820198 2.312082 7.791144 24 C 8.895749 8.057893 7.011848 1.343975 6.877083 25 C 10.319615 9.368188 8.377337 2.445940 5.401501 26 C 11.308717 10.530943 9.460453 3.728713 4.841860 27 C 12.630419 11.756275 10.730771 4.873923 3.516070 28 C 13.049550 11.948869 11.039342 5.079201 2.596647 29 C 12.209120 10.943100 10.132343 4.231912 3.518071 30 C 10.839294 9.619998 8.780014 2.844186 4.842453 31 C 14.455459 13.302702 12.423842 6.480412 1.163812 32 H 2.156284 2.102704 3.136061 9.012392 16.503270 33 H 2.152760 3.245178 2.138072 6.589873 14.021001 34 H 4.374751 4.264933 3.729225 5.831578 13.222071 35 H 6.818769 5.660616 6.102964 7.858239 14.467541 36 H 6.326029 4.811004 4.210530 2.560315 9.754924 37 H 9.194425 8.898404 7.663531 3.347392 7.724144 38 H 11.148479 10.585648 9.430896 4.086170 5.639670 39 H 13.420315 12.655940 11.582997 5.835821 3.498517 40 H 12.712064 11.291702 10.586554 4.869235 3.501104 41 H 10.257614 8.883434 8.148797 2.484027 5.658826 42 H 4.218782 2.508644 2.056927 4.778405 11.998862 43 H 3.990758 3.242246 2.081399 4.530041 11.805486 11 12 13 14 15 11 C 0.000000 12 C 2.097518 0.000000 13 C 3.486584 2.533688 0.000000 14 C 4.368778 3.300164 1.559421 0.000000 15 C 4.254054 3.831442 2.579142 1.572222 0.000000 16 C 4.427422 4.042274 3.616278 2.579093 1.401506 17 C 4.944437 5.054206 4.761711 3.851947 2.404446 18 C 5.342127 5.808421 5.144344 4.384445 2.812263 19 C 5.166864 5.638711 4.465617 3.875064 2.432270 20 C 4.618816 4.717150 3.186768 2.597958 1.398694 21 C 5.724302 4.673304 2.501052 1.485270 2.455405 22 C 6.870975 5.533573 3.563257 2.581040 3.655698 23 C 8.855389 7.182987 5.629804 4.760193 5.902768 24 C 9.062727 7.616481 5.677577 4.816601 5.816107 25 C 10.428253 9.043095 6.998705 6.188563 7.094459 26 C 11.531569 10.006574 8.119300 7.327073 8.307668 27 C 12.800754 11.331952 9.357450 8.589492 9.506890 28 C 13.076082 11.781448 9.621466 8.875672 9.661977 29 C 12.120138 10.981650 8.701902 7.967467 8.646265 30 C 10.775577 9.610866 7.358821 6.591390 7.312896 31 C 14.451967 13.191349 10.996408 10.272933 11.018584 32 H 1.081435 3.140868 4.474571 5.328085 5.011177 33 H 3.156885 1.079704 2.863839 3.405531 4.218325 34 H 4.566100 3.813944 3.852710 2.805921 2.181205 35 H 6.129761 6.765680 6.217686 5.469309 3.897326 36 H 6.011425 5.287565 2.909768 2.196727 2.686402 37 H 9.676911 7.897151 6.541353 5.707873 6.867179 38 H 11.498038 9.836578 8.161992 7.373913 8.445343 39 H 13.661649 12.110348 10.235447 9.475835 10.437509 40 H 12.514967 11.525665 9.155088 8.459563 9.015578 41 H 10.082176 9.079383 6.730083 5.982178 6.578531 42 H 3.758040 3.344087 1.087127 2.183152 2.840098 43 H 4.117770 2.778492 1.092244 2.161570 3.509674 16 17 18 19 20 16 C 0.000000 17 C 1.390135 0.000000 18 C 2.440546 1.398968 0.000000 19 C 2.801290 2.393773 1.386062 0.000000 20 C 2.398973 2.728528 2.380377 1.370049 0.000000 21 C 3.577390 4.713141 5.020344 4.303313 3.023471 22 C 4.542427 5.717194 6.142775 5.532156 4.326968 23 C 6.510584 7.710066 8.312477 7.858900 6.714813 24 C 6.613482 7.705292 8.078537 7.458742 6.355152 25 C 7.923150 8.926943 9.180915 8.499131 7.472007 26 C 9.048544 10.089211 10.436398 9.823074 8.786881 27 C 10.277827 11.256440 11.513514 10.855647 9.875061 28 C 10.518706 11.396270 11.483652 10.732441 9.833140 29 C 9.573843 10.386890 10.360209 9.538989 8.682048 30 C 8.244911 9.114414 9.155348 8.353176 7.428590 31 C 11.881523 12.711692 12.738196 11.966940 11.119559 32 H 5.088235 5.352432 5.606380 5.501411 5.185093 33 H 4.363287 5.517345 6.418471 6.299146 5.292944 34 H 1.082560 2.133047 3.405479 3.882493 3.400261 35 H 3.405592 2.143702 1.089213 2.179437 3.386018 36 H 3.964205 4.879950 4.878166 3.927321 2.710549 37 H 7.372941 8.579397 9.259330 8.874512 7.744463 38 H 9.091224 10.199860 10.683982 10.159054 9.080788 39 H 11.157891 12.161077 12.478538 11.862786 10.870707 40 H 9.987706 10.703441 10.537372 9.652493 8.886479 41 H 7.580574 8.381281 8.309008 7.434682 6.549923 42 H 4.075328 5.032143 5.117627 4.193196 2.941222 43 H 4.482862 5.720649 6.185503 5.512279 4.196602 21 22 23 24 25 21 C 0.000000 22 C 1.383366 0.000000 23 C 3.809198 2.440884 0.000000 24 C 3.542663 2.237038 1.406562 0.000000 25 C 4.823537 3.621793 2.561070 1.475796 0.000000 26 C 6.045853 4.750834 3.027596 2.515246 1.405307 27 C 7.247097 6.011174 4.415570 3.787822 2.428436 28 C 7.444063 6.358713 5.233881 4.280465 2.804854 29 C 6.495399 5.571295 4.984989 3.769279 2.428549 30 C 5.126296 4.184089 3.807887 2.488171 1.405991 31 C 8.826863 7.775713 6.641220 5.713281 4.237689 32 H 6.658217 7.857712 9.899779 10.063368 11.410011 33 H 4.675694 5.287787 6.622734 7.229526 8.676295 34 H 3.900279 4.642205 6.316416 6.647230 8.021020 35 H 6.056888 7.140753 9.261971 8.995777 10.038743 36 H 1.084028 2.088707 4.473919 3.880399 4.940463 37 H 4.855852 3.503508 1.080728 2.238998 2.945173 38 H 6.229155 4.865805 2.720125 2.752330 2.169780 39 H 8.181348 6.898959 5.067229 4.662533 3.411022 40 H 6.974872 6.211388 5.930099 4.636524 3.411681 41 H 4.498002 3.796473 4.084622 2.679536 2.152735 42 H 2.706228 3.891458 6.105685 5.911971 7.107153 43 H 2.760265 3.458685 5.191121 5.360587 6.675566 26 27 28 29 30 26 C 0.000000 27 C 1.388815 0.000000 28 C 2.417138 1.405057 0.000000 29 C 2.797171 2.433671 1.405780 0.000000 30 C 2.422459 2.796767 2.416806 1.387922 0.000000 31 C 3.726583 2.457475 1.432835 2.459191 3.726880 32 H 12.544195 13.797558 14.025543 13.026703 11.695950 33 H 9.526149 10.879515 11.444773 10.755004 9.385278 34 H 9.032205 10.316409 10.697074 9.865040 8.516298 35 H 11.291061 12.323695 12.241224 11.100649 9.949067 36 H 6.272403 7.347448 7.338660 6.241910 4.939338 37 H 2.889746 4.226146 5.279486 5.316738 4.326083 38 H 1.083970 2.131153 3.391292 3.881011 3.412917 39 H 2.149418 1.083994 2.161176 3.415692 3.880752 40 H 3.881327 3.415495 2.161583 1.084165 2.149301 41 H 3.401512 3.879952 3.401182 2.146605 1.083226 42 H 8.313817 9.465882 9.578484 8.556286 7.267395 43 H 7.688151 8.939776 9.300573 8.488199 7.161497 31 32 33 34 35 31 C 0.000000 32 H 15.387841 0.000000 33 H 12.865265 4.171596 0.000000 34 H 12.086697 5.297760 3.913279 0.000000 35 H 13.453414 6.248731 7.399701 4.270806 0.000000 36 H 8.659022 6.852519 5.458581 4.524149 5.861884 37 H 6.614170 10.736242 7.231886 7.071607 10.194563 38 H 4.586705 12.539422 9.253110 8.946664 11.566588 39 H 2.679533 14.677077 11.592257 11.128633 13.290452 40 H 2.681465 13.372345 11.385702 10.378904 11.220279 41 H 4.602933 10.957547 8.965223 7.965505 9.088381 42 H 10.903924 4.601691 3.843764 4.546112 6.153141 43 H 10.677257 5.144735 2.777852 4.541977 7.266789 36 37 38 39 40 36 H 0.000000 37 H 5.551869 0.000000 38 H 6.627698 2.216893 0.000000 39 H 8.347882 4.666313 2.452422 0.000000 40 H 6.564118 6.341616 4.965133 4.310793 0.000000 41 H 4.132061 4.812457 4.307672 4.963943 2.478026 42 H 2.691159 7.079665 8.486853 10.397387 8.893291 43 H 3.311246 6.022266 7.651987 9.760615 9.019562 41 42 43 41 H 0.000000 42 H 6.531983 0.000000 43 H 6.654013 1.781570 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099018 0.0578037 0.0546237 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5530239497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000792 -0.000481 0.000288 Rot= 1.000000 0.000009 -0.000000 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1989 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3017 856. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906345 A.U. after 8 cycles NFock= 8 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 -0.000000209 0.000005321 0.000003388 2 9 -0.000000913 0.000003400 -0.000003947 3 9 -0.000005621 -0.000011088 -0.000006929 4 8 0.000024309 0.000015893 -0.000006728 5 1 -0.000022043 -0.000003123 -0.000005312 6 7 0.000012547 0.000001485 -0.000004861 7 7 0.000015644 0.000009307 0.000008388 8 7 -0.000003914 -0.000000686 -0.000017657 9 7 -0.000005399 0.000005799 0.000006129 10 7 0.000032698 -0.000001563 -0.000004271 11 6 -0.000026802 -0.000009159 0.000005360 12 6 -0.000001967 0.000004405 0.000012948 13 6 -0.000012678 0.000007967 -0.000000106 14 6 -0.000000553 -0.000029296 0.000009481 15 6 -0.000001347 0.000018053 0.000005777 16 6 -0.000002311 -0.000010427 0.000000269 17 6 0.000000112 0.000020304 0.000011774 18 6 0.000000370 -0.000024251 -0.000001898 19 6 -0.000010722 0.000015980 -0.000016605 20 6 0.000020762 -0.000008998 0.000027206 21 6 0.000006190 0.000009636 -0.000016405 22 6 -0.000003314 -0.000016526 0.000010184 23 6 0.000005749 -0.000004689 -0.000005040 24 6 -0.000003723 0.000009541 0.000004229 25 6 0.000005165 0.000002835 -0.000006901 26 6 -0.000005223 0.000006865 -0.000000768 27 6 0.000005717 0.000008169 -0.000009037 28 6 0.000026284 -0.000000251 -0.000002256 29 6 0.000004474 -0.000009150 0.000005450 30 6 0.000000915 -0.000004904 -0.000002310 31 6 -0.000058676 0.000001358 0.000008234 32 1 0.000000800 0.000000076 -0.000002359 33 1 -0.000002090 -0.000007519 -0.000001919 34 1 -0.000002638 -0.000002119 -0.000010572 35 1 -0.000001750 0.000005821 -0.000000799 36 1 0.000003169 0.000005050 0.000004288 37 1 0.000000170 -0.000004984 0.000001860 38 1 -0.000001042 -0.000007931 -0.000002847 39 1 0.000000807 -0.000003205 0.000004209 40 1 0.000001576 0.000003555 0.000002634 41 1 0.000000871 0.000001248 -0.000001805 42 1 0.000000210 0.000006721 0.000000391 43 1 0.000004393 -0.000008918 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058676 RMS 0.000011062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051114 RMS 0.000006676 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= -8.20D-08 DEPred=-1.20D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 2.96D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00468 0.00863 0.01076 0.01089 Eigenvalues --- 0.01188 0.01459 0.01499 0.01592 0.01682 Eigenvalues --- 0.01733 0.01759 0.01934 0.01970 0.01989 Eigenvalues --- 0.02019 0.02022 0.02079 0.02084 0.02093 Eigenvalues --- 0.02128 0.02129 0.02145 0.02162 0.02166 Eigenvalues --- 0.02191 0.02240 0.02265 0.02294 0.02360 Eigenvalues --- 0.02400 0.02446 0.02451 0.03316 0.03804 Eigenvalues --- 0.04415 0.05486 0.05660 0.07056 0.07564 Eigenvalues --- 0.07867 0.08203 0.09408 0.12267 0.13041 Eigenvalues --- 0.15692 0.15848 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16070 0.16128 Eigenvalues --- 0.16261 0.17687 0.20164 0.22012 0.22062 Eigenvalues --- 0.22719 0.22880 0.23062 0.23562 0.23706 Eigenvalues --- 0.23865 0.24054 0.24467 0.24803 0.24968 Eigenvalues --- 0.25006 0.25026 0.25134 0.25770 0.25814 Eigenvalues --- 0.26094 0.27090 0.29623 0.32374 0.33231 Eigenvalues --- 0.34369 0.34545 0.34997 0.35058 0.35248 Eigenvalues --- 0.35367 0.35392 0.35422 0.35542 0.35623 Eigenvalues --- 0.35859 0.35893 0.36062 0.36813 0.37616 Eigenvalues --- 0.38710 0.40183 0.40630 0.41155 0.41890 Eigenvalues --- 0.42579 0.43354 0.43794 0.44692 0.44864 Eigenvalues --- 0.45434 0.45889 0.46085 0.46170 0.47562 Eigenvalues --- 0.48243 0.49186 0.50478 0.50613 0.51764 Eigenvalues --- 0.52380 0.53090 0.53673 0.54558 0.55027 Eigenvalues --- 0.58628 0.63697 1.25683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.10857449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86232 0.46970 -0.16240 -0.13129 -0.03317 RFO-DIIS coefs: -0.00148 -0.00107 -0.00262 Iteration 1 RMS(Cart)= 0.00042328 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38214 -0.00000 0.00004 -0.00007 -0.00003 3.38211 R2 3.20578 -0.00000 0.00001 -0.00007 -0.00006 3.20572 R3 2.56291 0.00000 -0.00003 0.00005 0.00002 2.56292 R4 2.61362 -0.00001 -0.00004 0.00005 0.00001 2.61363 R5 1.83146 0.00002 -0.00005 0.00006 0.00001 1.83147 R6 2.68236 -0.00001 0.00016 -0.00016 -0.00000 2.68236 R7 2.57945 -0.00000 0.00003 -0.00002 0.00001 2.57945 R8 2.50227 0.00000 -0.00004 0.00007 0.00003 2.50229 R9 2.57732 -0.00000 -0.00001 0.00002 0.00001 2.57733 R10 2.50207 0.00000 -0.00002 0.00001 -0.00000 2.50207 R11 2.55537 -0.00000 0.00002 -0.00005 -0.00002 2.55535 R12 2.73926 -0.00000 -0.00002 0.00003 0.00001 2.73928 R13 2.54345 0.00000 -0.00002 0.00003 0.00001 2.54346 R14 2.53975 -0.00001 0.00004 -0.00005 -0.00002 2.53973 R15 2.19929 -0.00001 0.00001 -0.00001 -0.00000 2.19928 R16 2.04362 0.00000 -0.00002 0.00003 0.00001 2.04363 R17 2.04034 0.00001 -0.00002 0.00003 0.00001 2.04035 R18 2.94688 -0.00001 -0.00001 0.00000 -0.00001 2.94687 R19 2.05437 0.00001 -0.00000 0.00001 0.00001 2.05438 R20 2.06404 0.00001 -0.00003 0.00004 0.00001 2.06405 R21 2.97107 -0.00000 -0.00006 -0.00003 -0.00009 2.97098 R22 2.80675 0.00000 -0.00001 0.00002 0.00001 2.80677 R23 2.64846 0.00001 -0.00003 0.00003 0.00001 2.64847 R24 2.64315 -0.00001 0.00005 -0.00004 0.00002 2.64316 R25 2.62698 0.00000 0.00001 -0.00000 0.00000 2.62698 R26 2.04574 0.00000 -0.00001 0.00002 0.00001 2.04576 R27 2.64367 -0.00002 0.00006 -0.00010 -0.00004 2.64363 R28 2.61928 0.00000 -0.00003 0.00007 0.00003 2.61931 R29 2.05831 0.00000 -0.00001 0.00002 0.00001 2.05833 R30 2.58902 0.00002 -0.00007 0.00010 0.00003 2.58905 R31 2.61418 0.00001 -0.00003 0.00003 -0.00000 2.61418 R32 2.04852 0.00001 -0.00000 0.00001 0.00001 2.04853 R33 2.65802 0.00001 -0.00003 0.00007 0.00004 2.65805 R34 2.04228 0.00000 -0.00001 0.00002 0.00001 2.04229 R35 2.78885 -0.00001 0.00004 -0.00006 -0.00003 2.78882 R36 2.65565 -0.00000 0.00001 -0.00002 -0.00001 2.65563 R37 2.65694 -0.00000 0.00002 -0.00003 -0.00002 2.65692 R38 2.62448 -0.00000 -0.00000 0.00002 0.00001 2.62449 R39 2.04841 0.00001 -0.00003 0.00003 0.00001 2.04842 R40 2.65517 -0.00000 0.00001 -0.00002 -0.00001 2.65516 R41 2.04845 0.00000 -0.00002 0.00002 0.00000 2.04845 R42 2.65654 -0.00000 0.00002 -0.00002 -0.00000 2.65653 R43 2.70767 0.00001 -0.00003 0.00005 0.00002 2.70768 R44 2.62279 0.00000 -0.00002 0.00003 0.00001 2.62281 R45 2.04877 0.00000 -0.00001 0.00001 0.00000 2.04878 R46 2.04700 0.00000 -0.00001 0.00002 0.00001 2.04701 A1 1.55051 -0.00000 -0.00001 0.00002 0.00001 1.55052 A2 1.90802 -0.00000 0.00002 -0.00004 -0.00002 1.90800 A3 1.78915 -0.00000 -0.00007 0.00009 0.00002 1.78917 A4 1.78532 -0.00001 -0.00007 0.00010 0.00002 1.78534 A5 1.91138 0.00001 0.00002 -0.00002 -0.00000 1.91138 A6 2.11257 -0.00000 -0.00004 0.00007 0.00003 2.11260 A7 2.25894 -0.00001 0.00001 -0.00005 -0.00003 2.25890 A8 1.96411 -0.00000 0.00001 -0.00001 -0.00000 1.96411 A9 2.01119 0.00001 0.00009 -0.00012 -0.00003 2.01116 A10 2.15037 -0.00000 -0.00004 0.00005 0.00000 2.15038 A11 2.12160 -0.00000 -0.00005 0.00007 0.00003 2.12162 A12 1.92773 -0.00000 0.00003 -0.00004 -0.00001 1.92771 A13 2.21414 -0.00000 0.00002 -0.00000 0.00002 2.21416 A14 2.14132 0.00001 -0.00005 0.00004 -0.00000 2.14131 A15 1.96757 -0.00001 0.00002 -0.00004 -0.00002 1.96755 A16 1.87628 0.00000 0.00001 -0.00001 0.00000 1.87628 A17 1.90478 -0.00000 0.00003 -0.00005 -0.00003 1.90475 A18 1.91763 -0.00000 0.00004 -0.00001 0.00002 1.91765 A19 1.88339 0.00000 -0.00003 0.00005 0.00002 1.88341 A20 1.91400 0.00000 -0.00006 0.00006 0.00000 1.91401 A21 1.83106 -0.00000 -0.00001 -0.00001 -0.00001 1.83105 A22 1.95224 -0.00000 0.00015 -0.00018 -0.00003 1.95221 A23 1.95487 0.00001 -0.00021 0.00026 0.00006 1.95493 A24 1.93536 0.00000 0.00005 -0.00003 0.00002 1.93538 A25 1.92748 -0.00000 -0.00001 -0.00001 -0.00002 1.92745 A26 1.86429 -0.00001 0.00003 -0.00004 -0.00001 1.86428 A27 2.09758 0.00002 0.00011 -0.00008 0.00002 2.09761 A28 2.12676 -0.00002 -0.00006 0.00007 0.00001 2.12677 A29 2.05773 0.00000 -0.00004 0.00001 -0.00003 2.05770 A30 2.07564 -0.00001 0.00007 -0.00007 -0.00000 2.07564 A31 2.13456 0.00001 -0.00001 0.00006 0.00005 2.13460 A32 2.07174 -0.00001 -0.00005 0.00000 -0.00005 2.07169 A33 2.06311 0.00000 -0.00002 0.00001 -0.00000 2.06311 A34 2.08798 -0.00001 0.00006 -0.00006 0.00000 2.08798 A35 2.13099 0.00001 -0.00005 0.00006 0.00001 2.13099 A36 2.06863 0.00000 -0.00004 0.00009 0.00005 2.06867 A37 2.06739 0.00000 -0.00000 -0.00003 -0.00003 2.06736 A38 2.14592 -0.00000 0.00004 -0.00006 -0.00001 2.14591 A39 2.08500 -0.00001 0.00009 -0.00018 -0.00009 2.08491 A40 2.04877 -0.00001 -0.00001 -0.00003 -0.00004 2.04872 A41 2.08844 0.00001 0.00004 -0.00007 -0.00002 2.08842 A42 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0.00002 0.00000 2.06873 A61 2.09091 0.00000 -0.00002 0.00002 0.00001 2.09091 A62 2.09850 -0.00000 -0.00000 0.00000 -0.00000 2.09849 A63 2.09378 -0.00000 0.00002 -0.00002 -0.00000 2.09378 A64 2.09356 -0.00000 0.00002 -0.00003 -0.00000 2.09356 A65 2.09404 0.00000 -0.00001 0.00002 0.00001 2.09405 A66 2.09558 0.00000 -0.00001 0.00001 -0.00000 2.09558 A67 2.09064 0.00000 -0.00002 0.00002 -0.00000 2.09064 A68 2.09315 -0.00000 0.00002 -0.00003 -0.00000 2.09315 A69 2.09940 0.00000 -0.00001 0.00001 0.00000 2.09940 A70 2.10726 -0.00000 0.00001 -0.00001 -0.00000 2.10725 A71 2.07970 0.00000 0.00001 -0.00000 0.00000 2.07970 A72 2.09623 0.00000 -0.00001 0.00001 -0.00000 2.09623 A73 3.14152 0.00000 -0.00008 0.00009 0.00000 3.14152 A74 3.14061 0.00005 0.00053 0.00073 0.00126 3.14187 D1 -0.00646 -0.00000 -0.00006 0.00011 0.00005 -0.00641 D2 3.08709 -0.00000 0.00005 0.00001 0.00006 3.08715 D3 0.00098 0.00000 0.00001 -0.00003 -0.00001 0.00096 D4 3.13622 0.00000 0.00003 -0.00003 0.00001 3.13623 D5 -2.91158 0.00000 0.00044 0.00014 0.00058 -2.91100 D6 -0.81216 0.00000 0.00057 0.00001 0.00058 -0.81158 D7 1.28026 0.00000 0.00057 0.00002 0.00059 1.28085 D8 0.00212 0.00001 -0.00004 0.00024 0.00020 0.00232 D9 3.13659 -0.00000 0.00002 -0.00006 -0.00004 3.13655 D10 -0.00409 -0.00000 0.00004 -0.00014 -0.00010 -0.00419 D11 3.13728 -0.00000 0.00007 -0.00015 -0.00008 3.13720 D12 -0.00321 0.00001 0.00001 0.00013 0.00014 -0.00308 D13 -3.12094 0.00001 0.00005 0.00014 0.00018 -3.12075 D14 0.00066 -0.00001 0.00002 -0.00023 -0.00021 0.00045 D15 -3.13393 0.00000 -0.00004 0.00006 0.00002 -3.13391 D16 0.00485 -0.00000 -0.00003 0.00001 -0.00002 0.00482 D17 -3.13654 -0.00000 -0.00006 0.00002 -0.00004 -3.13658 D18 3.11996 -0.00000 -0.00007 -0.00000 -0.00007 3.11989 D19 -0.02143 -0.00000 -0.00010 0.00001 -0.00009 -0.02152 D20 1.79136 -0.00000 -0.00010 -0.00007 -0.00017 1.79119 D21 -0.32462 0.00000 -0.00016 -0.00003 -0.00018 -0.32480 D22 -2.39938 -0.00000 -0.00010 -0.00007 -0.00017 -2.39955 D23 -1.32111 -0.00000 -0.00005 -0.00006 -0.00011 -1.32122 D24 2.84610 -0.00000 -0.00011 -0.00001 -0.00013 2.84598 D25 0.77134 -0.00000 -0.00006 -0.00005 -0.00011 0.77123 D26 0.01039 -0.00000 0.00008 -0.00016 -0.00007 0.01031 D27 -3.08522 -0.00000 -0.00001 -0.00007 -0.00009 -3.08531 D28 -0.00984 0.00000 -0.00007 0.00014 0.00007 -0.00978 D29 3.14044 0.00000 -0.00007 0.00012 0.00005 3.14049 D30 1.12872 -0.00001 0.00011 -0.00006 0.00005 1.12877 D31 -0.98187 -0.00001 -0.00009 0.00017 0.00009 -0.98179 D32 -3.04495 0.00001 -0.00014 0.00024 0.00010 -3.04485 D33 -3.06218 -0.00001 0.00016 -0.00010 0.00006 -3.06213 D34 1.11041 -0.00000 -0.00004 0.00013 0.00009 1.11050 D35 -0.95267 0.00001 -0.00010 0.00020 0.00010 -0.95256 D36 -0.97602 -0.00000 0.00009 -0.00001 0.00008 -0.97594 D37 -3.08661 -0.00000 -0.00011 0.00023 0.00012 -3.08649 D38 1.13349 0.00001 -0.00017 0.00030 0.00013 1.13362 D39 -0.03953 0.00000 -0.00006 0.00010 0.00004 -0.03949 D40 -3.12939 0.00000 -0.00004 0.00008 0.00004 -3.12935 D41 1.99784 0.00000 0.00005 -0.00004 0.00002 1.99786 D42 -1.09202 0.00000 0.00007 -0.00006 0.00001 -1.09200 D43 -2.18429 -0.00001 0.00008 -0.00009 -0.00001 -2.18430 D44 1.00903 -0.00001 0.00010 -0.00011 -0.00001 1.00903 D45 0.12500 0.00000 -0.00027 0.00018 -0.00009 0.12491 D46 -3.01593 0.00000 -0.00019 0.00008 -0.00010 -3.01604 D47 -1.90898 -0.00000 -0.00012 0.00003 -0.00009 -1.90907 D48 1.23328 -0.00000 -0.00004 -0.00007 -0.00011 1.23317 D49 2.26812 0.00000 -0.00019 0.00009 -0.00010 2.26802 D50 -0.87281 0.00000 -0.00011 -0.00001 -0.00012 -0.87293 D51 -3.11128 0.00000 -0.00007 0.00002 -0.00005 -3.11133 D52 -0.02399 -0.00000 0.00002 -0.00005 -0.00004 -0.02403 D53 -0.01941 -0.00000 -0.00009 0.00004 -0.00005 -0.01946 D54 3.06788 -0.00000 -0.00000 -0.00003 -0.00003 3.06785 D55 0.05101 0.00000 0.00025 -0.00016 0.00009 0.05110 D56 -3.13137 -0.00000 0.00017 -0.00008 0.00008 -3.13129 D57 -3.03998 0.00000 0.00026 -0.00017 0.00009 -3.03990 D58 0.06082 -0.00000 0.00018 -0.00010 0.00008 0.06090 D59 -3.13953 -0.00000 0.00011 -0.00022 -0.00011 -3.13964 D60 -0.04867 0.00000 -0.00006 0.00007 0.00001 -0.04867 D61 0.05439 0.00000 0.00002 -0.00015 -0.00013 0.05426 D62 -3.13794 0.00000 -0.00015 0.00014 -0.00001 -3.13795 D63 -3.11599 0.00000 -0.00004 0.00017 0.00014 -3.11586 D64 0.07756 0.00000 -0.00000 0.00012 0.00012 0.07768 D65 0.07704 -0.00000 0.00014 -0.00012 0.00002 0.07706 D66 -3.01259 -0.00000 0.00018 -0.00018 0.00000 -3.01259 D67 -0.03575 -0.00000 -0.00006 0.00006 0.00000 -0.03575 D68 3.05140 0.00000 -0.00010 0.00012 0.00003 3.05142 D69 3.06709 -0.00000 -0.00019 0.00012 -0.00006 3.06703 D70 -0.03283 0.00000 -0.00010 0.00005 -0.00006 -0.03289 D71 0.06565 0.00000 -0.00015 0.00018 0.00003 0.06569 D72 -3.12828 0.00000 -0.00004 0.00009 0.00005 -3.12824 D73 -3.07660 0.00000 -0.00023 0.00028 0.00005 -3.07655 D74 0.01265 0.00000 -0.00012 0.00018 0.00006 0.01272 D75 0.00475 -0.00000 0.00003 -0.00006 -0.00003 0.00473 D76 3.13713 -0.00000 0.00003 -0.00003 -0.00001 3.13713 D77 -3.12989 -0.00000 0.00001 -0.00006 -0.00005 -3.12994 D78 0.00249 -0.00000 0.00000 -0.00003 -0.00003 0.00246 D79 -3.08692 -0.00000 -0.00018 -0.00026 -0.00044 -3.08736 D80 0.05465 -0.00000 -0.00020 -0.00022 -0.00041 0.05424 D81 0.06439 -0.00000 -0.00017 -0.00028 -0.00046 0.06393 D82 -3.07723 -0.00000 -0.00019 -0.00024 -0.00043 -3.07766 D83 -3.13934 0.00000 -0.00001 0.00002 0.00000 -3.13934 D84 0.00691 -0.00000 -0.00003 -0.00001 -0.00004 0.00688 D85 0.00227 -0.00000 0.00000 -0.00003 -0.00003 0.00224 D86 -3.13466 -0.00000 -0.00001 -0.00005 -0.00006 -3.13472 D87 3.13953 -0.00000 0.00001 -0.00002 -0.00000 3.13952 D88 -0.00093 -0.00000 0.00002 -0.00002 -0.00001 -0.00093 D89 -0.00209 0.00000 -0.00000 0.00003 0.00002 -0.00206 D90 3.14064 0.00000 0.00000 0.00002 0.00002 3.14067 D91 -0.00081 0.00000 0.00001 0.00002 0.00003 -0.00078 D92 -3.14082 -0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D93 3.13622 0.00000 0.00002 0.00005 0.00006 3.13629 D94 -0.00379 0.00000 0.00001 0.00002 0.00003 -0.00376 D95 -0.00087 -0.00000 -0.00001 -0.00001 -0.00003 -0.00089 D96 3.14126 -0.00000 -0.00002 -0.00004 -0.00006 3.14119 D97 3.13915 -0.00000 -0.00000 0.00001 0.00001 3.13916 D98 -0.00191 -0.00000 -0.00001 -0.00002 -0.00003 -0.00194 D99 0.00105 0.00000 0.00001 0.00001 0.00002 0.00107 D100 -3.14107 0.00000 0.00001 -0.00001 0.00000 -3.14107 D101 -3.14107 0.00000 0.00002 0.00004 0.00006 -3.14101 D102 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00003 D103 0.00044 -0.00000 -0.00001 -0.00002 -0.00002 0.00042 D104 3.14089 -0.00000 -0.00001 -0.00001 -0.00002 3.14087 D105 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00018 0.00000 -0.00001 0.00001 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002389 0.000006 NO RMS Displacement 0.000423 0.000004 NO Predicted change in Energy=-5.421646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174962 5.331512 7.729489 2 9 0 -0.351515 7.447616 1.375541 3 9 0 2.908975 10.175778 4.807979 4 8 0 2.676325 5.922298 5.014552 5 1 0 1.727490 5.729240 4.972870 6 7 0 5.251598 6.051889 1.658662 7 7 0 4.962292 8.131428 2.524035 8 7 0 4.758918 7.180184 3.480020 9 7 0 1.857424 7.718033 8.755113 10 7 0 -0.056170 9.157548 15.996653 11 6 0 5.253458 7.402055 1.458057 12 6 0 4.933206 5.952714 2.940138 13 6 0 4.383232 7.546687 4.831230 14 6 0 2.866079 7.325345 5.115897 15 6 0 1.981068 8.111801 4.081503 16 6 0 1.172115 7.415485 3.173226 17 6 0 0.428055 8.136021 2.246034 18 6 0 0.416739 9.534802 2.227646 19 6 0 1.245423 10.215069 3.106133 20 6 0 2.015565 9.507139 3.990891 21 6 0 2.510944 7.839159 6.463458 22 6 0 2.173963 7.116084 7.593638 23 6 0 1.754520 5.490293 9.365269 24 6 0 1.629281 6.838691 9.745544 25 6 0 1.269627 7.315687 11.095008 26 6 0 1.087982 6.425048 12.166753 27 6 0 0.746993 6.894014 13.428745 28 6 0 0.581947 8.273239 13.640083 29 6 0 0.763242 9.173090 12.575371 30 6 0 1.103726 8.693914 11.318068 31 6 0 0.229694 8.761237 14.940398 32 1 0 5.481272 7.858867 0.504676 33 1 0 4.818679 5.043175 3.510571 34 1 0 1.143340 6.333965 3.135282 35 1 0 -0.278676 10.039350 1.558147 36 1 0 2.512058 8.915882 6.589142 37 1 0 1.610564 4.611858 9.978142 38 1 0 1.214993 5.357516 12.028028 39 1 0 0.609460 6.200141 14.250129 40 1 0 0.636271 10.237290 12.738988 41 1 0 1.244025 9.382609 10.493810 42 1 0 4.635732 8.595235 4.967786 43 1 0 4.950122 6.937013 5.538295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157768 0.000000 3 F 5.704464 5.464000 0.000000 4 O 2.823345 4.973611 4.264843 0.000000 5 H 2.820881 4.496204 4.603780 0.969173 0.000000 6 N 6.843944 5.781271 5.693201 4.232118 4.848444 7 N 6.534944 5.479341 3.689428 4.038388 4.715002 8 N 5.305884 5.533252 3.762891 2.876502 3.677417 9 N 2.616909 7.707828 4.767194 4.229309 4.275224 10 N 9.378832 14.723722 11.619608 11.770297 11.681546 11 C 7.286642 5.605765 4.940862 4.634647 5.252111 12 C 5.561626 5.710602 5.041885 3.065556 3.802441 13 C 4.264195 5.862545 3.014314 2.363425 3.221201 14 C 3.359148 4.935395 2.867336 1.419443 1.965806 15 C 4.590796 3.633774 2.376716 2.479493 2.556449 16 C 5.109617 2.356725 3.648057 2.807621 2.527960 17 C 6.401971 1.356240 4.108423 4.197616 3.862222 18 C 7.143478 2.381731 3.644203 5.091440 4.872025 19 C 6.788858 3.633725 2.380175 4.910950 4.882597 20 C 5.606995 4.084698 1.383074 3.786234 3.914050 21 C 2.829137 5.850972 2.891163 2.408534 2.699520 22 C 1.789735 6.719575 4.202602 2.886031 2.998516 23 C 1.696396 8.491304 6.637426 4.468231 4.398977 24 C 2.575623 8.622719 6.095352 4.931365 4.900913 25 C 4.010398 9.854620 7.098895 6.394706 6.340901 26 C 4.697515 10.934717 8.457868 7.343675 7.255692 27 C 6.079640 12.115813 9.474268 8.687071 8.591851 28 C 6.791654 12.327692 9.329564 9.182217 9.105206 29 C 6.342968 11.386665 8.120464 8.449468 8.401660 30 C 5.033010 10.125454 6.916365 7.063231 7.031352 31 C 8.218533 13.640702 10.575698 10.609806 10.525588 32 H 8.337694 5.911762 5.522971 5.653053 6.212161 33 H 4.987149 6.088562 5.627953 2.761250 3.487758 34 H 4.814135 2.563493 4.546966 2.459912 2.020805 35 H 8.140610 2.599179 4.554244 6.134238 5.853381 36 H 3.776471 6.126785 2.217526 3.386422 3.658219 37 H 2.427527 9.268011 7.705431 5.243122 5.129812 38 H 4.404503 10.968042 8.843886 7.186328 7.083508 39 H 6.761956 12.970531 10.499888 9.468104 9.356242 40 H 7.178391 11.742484 8.250446 9.080081 9.045765 41 H 4.991944 9.456890 5.977445 6.636829 6.637893 42 H 4.932979 6.252510 2.346346 3.314521 4.083114 43 H 3.883359 6.759926 3.897338 2.544427 3.487661 6 7 8 9 10 6 N 0.000000 7 N 2.270913 0.000000 8 N 2.198437 1.363867 0.000000 9 N 8.040900 6.974055 6.044383 0.000000 10 N 15.601137 14.413512 13.555853 7.627184 0.000000 11 C 1.364988 1.324036 2.093354 8.054807 15.577056 12 C 1.324156 2.218283 1.352232 6.811073 14.340063 13 C 3.612986 2.449568 1.449563 4.669681 12.123111 14 C 4.389176 3.429523 2.505994 3.796773 11.414348 15 C 4.561772 3.363597 2.991011 4.691799 12.133208 16 C 4.560206 3.911453 3.607582 5.631931 12.999375 17 C 5.287266 4.542754 4.603556 6.677269 13.797011 18 C 5.985841 4.766483 5.095801 6.927052 13.782290 19 C 5.956230 4.300641 4.657786 6.206506 12.999154 20 C 5.277305 3.567555 3.633414 5.091535 12.188217 21 C 5.813052 4.649041 3.793223 2.386094 9.960423 22 C 6.769659 5.874230 4.858802 1.345943 8.930382 23 C 8.481552 8.004241 6.820432 2.312078 7.791188 24 C 8.895948 8.057936 7.011993 1.343966 6.877078 25 C 10.319781 9.368179 8.377443 2.445913 5.401510 26 C 11.309063 10.531097 9.460726 3.728691 4.841877 27 C 12.630736 11.756388 10.731010 4.873900 3.516078 28 C 13.049692 11.948810 11.039417 5.079175 2.596655 29 C 12.209085 10.942872 10.132251 4.231878 3.518074 30 C 10.839246 9.619768 8.779909 2.844142 4.842466 31 C 14.455607 13.302639 12.423923 6.480395 1.163811 32 H 2.156294 2.102722 3.136093 9.012315 16.503066 33 H 2.152786 3.245179 2.138063 6.590078 14.021215 34 H 4.374672 4.264843 3.729254 5.831643 13.222189 35 H 6.818642 5.660464 6.102932 7.857974 14.467119 36 H 6.325912 4.810832 4.210423 2.560239 9.754766 37 H 9.194812 8.898605 7.663813 3.347396 7.724232 38 H 11.148994 10.585968 9.431329 4.086163 5.639688 39 H 13.420747 12.656156 11.583339 5.835804 3.498523 40 H 12.711901 11.291341 10.586340 4.869202 3.501100 41 H 10.257396 8.883034 8.148522 2.483977 5.658837 42 H 4.218791 2.508720 2.056937 4.778318 11.998585 43 H 3.990725 3.242305 2.081391 4.530198 11.805549 11 12 13 14 15 11 C 0.000000 12 C 2.097550 0.000000 13 C 3.486619 2.533663 0.000000 14 C 4.368667 3.300160 1.559416 0.000000 15 C 4.253791 3.831382 2.579115 1.572173 0.000000 16 C 4.427115 4.042256 3.616278 2.579072 1.401509 17 C 4.944100 5.054206 4.761720 3.851918 2.404450 18 C 5.341791 5.808397 5.144348 4.384400 2.812267 19 C 5.166580 5.638703 4.465654 3.875072 2.432336 20 C 4.618503 4.717059 3.186752 2.597929 1.398703 21 C 5.724201 4.673308 2.501033 1.485276 2.455364 22 C 6.870984 5.533707 3.563311 2.581088 3.655647 23 C 8.855586 7.183327 5.629955 4.760267 5.902696 24 C 9.062808 7.616720 5.677674 4.816652 5.816006 25 C 10.428288 9.043307 6.998771 6.188579 7.094307 26 C 11.531777 10.006960 8.119522 7.327123 8.307467 27 C 12.800926 11.332312 9.357643 8.589530 9.506676 28 C 13.076074 11.781642 9.621514 8.875669 9.661783 29 C 12.119954 10.981672 8.701795 7.967423 8.646111 30 C 10.775388 9.610869 7.358692 6.591342 7.312760 31 C 14.451958 13.191552 10.996466 10.272932 11.018379 32 H 1.081440 3.140903 4.474620 5.327968 5.010897 33 H 3.156923 1.079709 2.863796 3.405587 4.218349 34 H 4.565848 3.813990 3.852769 2.805976 2.181243 35 H 6.129425 6.765663 6.217702 5.469268 3.897334 36 H 6.011237 5.287489 2.909680 2.196722 2.686401 37 H 9.677176 7.897553 6.541530 5.707956 6.867113 38 H 11.498418 9.837129 8.162359 7.374008 8.445130 39 H 13.661933 12.110817 10.235731 9.475896 10.437275 40 H 12.514646 11.525567 9.154872 8.459490 9.015444 41 H 10.081815 9.079218 6.729788 5.982085 6.578440 42 H 3.758119 3.344063 1.087132 2.183169 2.840149 43 H 4.117842 2.778408 1.092249 2.161587 3.509652 16 17 18 19 20 16 C 0.000000 17 C 1.390137 0.000000 18 C 2.440537 1.398948 0.000000 19 C 2.801347 2.393805 1.386081 0.000000 20 C 2.398958 2.728494 2.380345 1.370066 0.000000 21 C 3.577372 4.713090 5.020259 4.303269 3.023433 22 C 4.542399 5.717109 6.142631 5.532052 4.326896 23 C 6.510527 7.709922 8.312243 7.858720 6.714696 24 C 6.613400 7.705106 8.078247 7.458489 6.354988 25 C 7.923010 8.926675 9.180523 8.498772 7.471771 26 C 9.048291 10.088785 10.435851 9.822621 8.786604 27 C 10.277565 11.255991 11.512926 10.855145 9.874756 28 C 10.518514 11.395914 11.483142 10.731962 9.832837 29 C 9.573750 10.386677 10.359842 9.538589 8.681774 30 C 8.244847 9.114251 9.155043 8.352836 7.428345 31 C 11.881310 12.711299 12.737639 11.966418 11.119236 32 H 5.087886 5.352022 5.605968 5.501062 5.184748 33 H 4.363380 5.517457 6.418543 6.299224 5.292932 34 H 1.082568 2.133026 3.405453 3.882555 3.400275 35 H 3.405575 2.143669 1.089219 2.179453 3.386005 36 H 3.964230 4.879943 4.878122 3.927290 2.710535 37 H 7.372886 8.579251 9.259093 8.874335 7.744352 38 H 9.090907 10.199351 10.683371 10.158591 9.080521 39 H 11.157572 12.160544 12.477869 11.862240 10.870388 40 H 9.987668 10.703306 10.537077 9.652122 8.886213 41 H 7.580614 8.381265 8.308853 7.434431 6.549714 42 H 4.075401 5.032232 5.117720 4.193305 2.941286 43 H 4.482837 5.720638 6.185505 5.512338 4.196622 21 22 23 24 25 21 C 0.000000 22 C 1.383366 0.000000 23 C 3.809181 2.440861 0.000000 24 C 3.542648 2.237035 1.406581 0.000000 25 C 4.823499 3.621775 2.561090 1.475781 0.000000 26 C 6.045834 4.750817 3.027598 2.515225 1.405301 27 C 7.247072 6.011159 4.415584 3.787805 2.428433 28 C 7.444018 6.358696 5.233903 4.280452 2.804856 29 C 6.495330 5.571272 4.985015 3.769265 2.428548 30 C 5.126218 4.184057 3.807905 2.488150 1.405983 31 C 8.826825 7.775705 6.641252 5.713277 4.237700 32 H 6.658102 7.857697 9.899946 10.063411 11.410001 33 H 4.675758 5.287997 6.623177 7.229871 8.676622 34 H 3.900346 4.642287 6.316491 6.647289 8.021032 35 H 6.056805 7.140594 9.261693 8.995443 10.038291 36 H 1.084034 2.088682 4.473858 3.880322 4.940353 37 H 4.855838 3.503488 1.080734 2.239026 2.945220 38 H 6.229164 4.865799 2.720111 2.752316 2.169781 39 H 8.181337 6.898948 5.067238 4.662517 3.411020 40 H 6.974791 6.211364 5.930130 4.636513 3.411682 41 H 4.497895 3.796435 4.084646 2.679523 2.152733 42 H 2.706179 3.891438 6.105727 5.911951 7.107091 43 H 2.760323 3.458838 5.191397 5.360840 6.675814 26 27 28 29 30 26 C 0.000000 27 C 1.388823 0.000000 28 C 2.417144 1.405050 0.000000 29 C 2.797170 2.433660 1.405777 0.000000 30 C 2.422451 2.796759 2.416811 1.387930 0.000000 31 C 3.726600 2.457481 1.432845 2.459197 3.726894 32 H 12.544356 13.797678 14.025477 13.026460 11.695711 33 H 9.526655 10.880001 11.445096 10.755156 9.385403 34 H 9.032099 10.316304 10.697045 9.865109 8.516390 35 H 11.290414 12.322996 12.240629 11.100235 9.948733 36 H 6.272319 7.347352 7.338534 6.241751 4.939171 37 H 2.889769 4.226186 5.279543 5.316802 4.326138 38 H 1.083975 2.131164 3.391299 3.881014 3.412913 39 H 2.149424 1.083995 2.161169 3.415683 3.880746 40 H 3.881325 3.415483 2.161578 1.084165 2.149311 41 H 3.401507 3.879947 3.401188 2.146613 1.083229 42 H 8.313926 9.465954 9.578391 8.556018 7.267110 43 H 7.688607 8.940210 9.300829 8.488253 7.161511 31 32 33 34 35 31 C 0.000000 32 H 15.387768 0.000000 33 H 12.865602 4.171637 0.000000 34 H 12.086652 5.297458 3.913451 0.000000 35 H 13.452756 6.248304 7.399780 4.270756 0.000000 36 H 8.658902 6.852316 5.458567 4.524249 5.861850 37 H 6.614236 10.736481 7.232394 7.071682 10.194274 38 H 4.586723 12.539758 9.253780 8.946481 11.565856 39 H 2.679535 14.677309 11.592851 11.128466 13.289647 40 H 2.681463 13.371960 11.385739 10.379028 11.219960 41 H 4.602946 10.957137 8.965182 7.965695 9.088234 42 H 10.903839 4.601796 3.843706 4.546230 6.153252 43 H 10.677536 5.144829 2.777691 4.541996 7.266802 36 37 38 39 40 36 H 0.000000 37 H 5.551814 0.000000 38 H 6.627656 2.216870 0.000000 39 H 8.347805 4.666339 2.452431 0.000000 40 H 6.563940 6.341688 4.965137 4.310782 0.000000 41 H 4.131850 4.812518 4.307672 4.963941 2.478037 42 H 2.691022 7.079732 8.487125 10.397559 8.892896 43 H 3.311247 6.022561 7.652622 9.761167 9.019485 41 42 43 41 H 0.000000 42 H 6.531507 0.000000 43 H 6.653813 1.781579 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099055 0.0578040 0.0546249 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5609017510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000385 -0.000267 0.000214 Rot= 1.000000 0.000005 -0.000003 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3496 1189. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2761 1673. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906347 A.U. after 7 cycles NFock= 7 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 -0.000001257 0.000004960 -0.000016907 2 9 -0.000002333 0.000005464 0.000003097 3 9 -0.000007322 -0.000008624 -0.000005732 4 8 0.000015999 0.000012432 0.000005805 5 1 -0.000015221 -0.000004809 0.000005509 6 7 -0.000008924 -0.000007104 -0.000005663 7 7 -0.000012141 0.000019545 0.000008921 8 7 0.000004278 0.000006755 -0.000017066 9 7 -0.000007979 0.000003444 0.000000973 10 7 -0.000012125 -0.000004415 -0.000012693 11 6 0.000004126 -0.000021679 0.000027739 12 6 0.000005801 0.000002555 -0.000005235 13 6 0.000000548 0.000013573 -0.000004745 14 6 0.000008496 -0.000036706 0.000007960 15 6 -0.000012630 0.000032840 -0.000006724 16 6 -0.000008197 -0.000014007 0.000000070 17 6 0.000008240 0.000006925 0.000005832 18 6 -0.000001362 -0.000003744 -0.000002749 19 6 -0.000009966 -0.000002782 -0.000014127 20 6 0.000018917 -0.000003213 0.000025084 21 6 0.000005899 0.000008521 -0.000011898 22 6 0.000000446 -0.000010961 0.000005906 23 6 0.000002190 -0.000002485 0.000010677 24 6 -0.000000675 0.000000772 -0.000005185 25 6 0.000003130 -0.000001374 -0.000004141 26 6 -0.000002863 0.000005307 0.000009698 27 6 0.000001788 -0.000001538 -0.000012677 28 6 -0.000012063 0.000001255 -0.000006809 29 6 0.000000720 -0.000009342 -0.000002033 30 6 0.000002894 0.000006708 0.000004989 31 6 0.000029350 0.000005419 0.000021439 32 1 -0.000001554 -0.000000413 0.000001230 33 1 -0.000000352 -0.000005144 -0.000005779 34 1 -0.000000193 0.000002126 -0.000010852 35 1 0.000001010 0.000005736 0.000001495 36 1 0.000002091 0.000002242 0.000001633 37 1 0.000001240 -0.000001167 0.000000890 38 1 -0.000000731 -0.000004079 -0.000001236 39 1 -0.000000329 -0.000002905 0.000002778 40 1 0.000000565 0.000003119 0.000001344 41 1 0.000001213 -0.000000392 0.000000550 42 1 -0.000001020 0.000003382 0.000000203 43 1 0.000000296 -0.000006195 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036706 RMS 0.000009545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029574 RMS 0.000005830 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= -2.49D-08 DEPred=-5.42D-08 R= 4.60D-01 Trust test= 4.60D-01 RLast= 2.01D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00388 0.00857 0.01072 0.01088 Eigenvalues --- 0.01284 0.01455 0.01510 0.01592 0.01682 Eigenvalues --- 0.01733 0.01759 0.01935 0.01977 0.02015 Eigenvalues --- 0.02019 0.02036 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02140 0.02155 0.02165 0.02169 Eigenvalues --- 0.02196 0.02242 0.02257 0.02304 0.02353 Eigenvalues --- 0.02417 0.02446 0.02454 0.03278 0.04382 Eigenvalues --- 0.05475 0.05642 0.06262 0.07103 0.07559 Eigenvalues --- 0.07802 0.08203 0.09419 0.12208 0.13071 Eigenvalues --- 0.15645 0.15849 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16070 0.16111 Eigenvalues --- 0.16371 0.17729 0.20049 0.21997 0.22052 Eigenvalues --- 0.22703 0.22997 0.23262 0.23563 0.23697 Eigenvalues --- 0.23864 0.24046 0.24410 0.24792 0.24970 Eigenvalues --- 0.25005 0.25026 0.25089 0.25710 0.25775 Eigenvalues --- 0.26255 0.27142 0.31136 0.32618 0.34288 Eigenvalues --- 0.34372 0.34586 0.34990 0.35089 0.35210 Eigenvalues --- 0.35364 0.35392 0.35453 0.35542 0.35611 Eigenvalues --- 0.35869 0.35933 0.36247 0.36632 0.38430 Eigenvalues --- 0.38773 0.40182 0.40561 0.41194 0.41894 Eigenvalues --- 0.42545 0.43454 0.43990 0.44778 0.44852 Eigenvalues --- 0.45407 0.45879 0.46104 0.46175 0.47850 Eigenvalues --- 0.48339 0.49590 0.50504 0.50732 0.51545 Eigenvalues --- 0.52413 0.53134 0.53409 0.54548 0.55016 Eigenvalues --- 0.59043 0.65062 1.25710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.99705583D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86206 0.27081 -0.11198 -0.05111 0.02674 RFO-DIIS coefs: 0.00767 -0.00173 -0.00341 0.00095 Iteration 1 RMS(Cart)= 0.00017894 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38211 -0.00001 -0.00001 -0.00001 -0.00002 3.38209 R2 3.20572 0.00001 -0.00001 0.00003 0.00002 3.20574 R3 2.56292 -0.00000 0.00000 -0.00001 -0.00000 2.56292 R4 2.61363 -0.00001 0.00001 -0.00003 -0.00002 2.61361 R5 1.83147 0.00001 0.00000 0.00002 0.00002 1.83149 R6 2.68236 -0.00001 -0.00001 -0.00001 -0.00002 2.68234 R7 2.57945 -0.00001 -0.00000 -0.00001 -0.00001 2.57945 R8 2.50229 -0.00002 0.00001 -0.00002 -0.00001 2.50228 R9 2.57733 -0.00002 0.00001 -0.00002 -0.00001 2.57732 R10 2.50207 0.00000 0.00000 0.00000 0.00000 2.50207 R11 2.55535 0.00001 -0.00001 0.00001 0.00001 2.55535 R12 2.73928 -0.00001 0.00001 -0.00001 -0.00001 2.73927 R13 2.54346 -0.00000 0.00000 -0.00001 -0.00000 2.54346 R14 2.53973 -0.00000 -0.00001 0.00000 -0.00001 2.53972 R15 2.19928 -0.00001 -0.00000 -0.00001 -0.00001 2.19928 R16 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R17 2.04035 0.00000 0.00000 0.00000 0.00001 2.04036 R18 2.94687 -0.00000 0.00000 -0.00001 -0.00001 2.94686 R19 2.05438 0.00000 -0.00000 0.00001 0.00001 2.05439 R20 2.06405 0.00000 0.00000 0.00000 0.00001 2.06406 R21 2.97098 0.00002 -0.00002 0.00007 0.00005 2.97102 R22 2.80677 -0.00001 0.00000 -0.00002 -0.00002 2.80675 R23 2.64847 0.00001 -0.00000 0.00002 0.00002 2.64849 R24 2.64316 -0.00001 -0.00000 -0.00001 -0.00001 2.64315 R25 2.62698 0.00000 0.00000 0.00000 0.00000 2.62698 R26 2.04576 -0.00000 0.00000 -0.00000 0.00000 2.04576 R27 2.64363 -0.00001 -0.00001 -0.00000 -0.00001 2.64362 R28 2.61931 -0.00001 0.00001 -0.00002 -0.00001 2.61930 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58905 0.00001 0.00000 0.00001 0.00002 2.58907 R31 2.61418 -0.00000 -0.00001 0.00001 0.00000 2.61419 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65805 0.00000 0.00001 -0.00000 0.00001 2.65806 R34 2.04229 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78882 -0.00000 -0.00000 -0.00000 -0.00001 2.78881 R36 2.65563 0.00000 -0.00000 0.00000 -0.00000 2.65563 R37 2.65692 0.00000 -0.00000 0.00001 0.00000 2.65693 R38 2.62449 -0.00001 0.00000 -0.00001 -0.00001 2.62448 R39 2.04842 0.00000 0.00000 0.00001 0.00001 2.04842 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R42 2.65653 -0.00000 -0.00000 -0.00000 -0.00001 2.65653 R43 2.70768 0.00000 0.00000 0.00001 0.00001 2.70769 R44 2.62281 -0.00000 0.00000 -0.00001 -0.00000 2.62281 R45 2.04878 0.00000 0.00000 0.00001 0.00001 2.04878 R46 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 A1 1.55052 -0.00000 -0.00000 -0.00001 -0.00001 1.55051 A2 1.90800 0.00000 -0.00001 0.00002 0.00001 1.90800 A3 1.78917 -0.00001 0.00003 -0.00005 -0.00002 1.78914 A4 1.78534 -0.00002 0.00004 -0.00008 -0.00004 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-3.12939 D41 1.99786 0.00000 0.00000 -0.00007 -0.00007 1.99778 D42 -1.09200 0.00000 -0.00003 0.00003 0.00001 -1.09200 D43 -2.18430 -0.00000 0.00004 -0.00017 -0.00013 -2.18444 D44 1.00903 -0.00000 0.00001 -0.00006 -0.00005 1.00897 D45 0.12491 -0.00000 -0.00007 -0.00005 -0.00012 0.12479 D46 -3.01604 -0.00000 -0.00007 -0.00000 -0.00007 -3.01611 D47 -1.90907 -0.00001 -0.00006 -0.00010 -0.00016 -1.90923 D48 1.23317 -0.00000 -0.00005 -0.00005 -0.00011 1.23306 D49 2.26802 0.00000 -0.00010 0.00001 -0.00009 2.26793 D50 -0.87293 0.00000 -0.00009 0.00006 -0.00003 -0.87296 D51 -3.11133 0.00000 -0.00001 0.00005 0.00003 -3.11130 D52 -0.02403 -0.00000 -0.00001 -0.00003 -0.00004 -0.02407 D53 -0.01946 -0.00000 0.00002 -0.00006 -0.00004 -0.01950 D54 3.06785 -0.00000 0.00002 -0.00014 -0.00012 3.06773 D55 0.05110 -0.00000 -0.00004 0.00005 0.00001 0.05111 D56 -3.13129 -0.00000 0.00002 -0.00009 -0.00007 -3.13136 D57 -3.03990 -0.00000 -0.00006 0.00015 0.00009 -3.03981 D58 0.06090 -0.00000 -0.00001 0.00001 0.00001 0.06091 D59 -3.13964 0.00000 -0.00003 0.00005 0.00002 -3.13962 D60 -0.04867 0.00000 -0.00001 0.00005 0.00004 -0.04863 D61 0.05426 0.00000 -0.00003 0.00012 0.00009 0.05435 D62 -3.13795 0.00000 -0.00001 0.00012 0.00011 -3.13784 D63 -3.11586 -0.00000 0.00001 0.00001 0.00003 -3.11583 D64 0.07768 -0.00000 0.00001 -0.00001 0.00000 0.07768 D65 0.07706 -0.00000 -0.00001 0.00001 -0.00000 0.07706 D66 -3.01259 -0.00000 -0.00001 -0.00001 -0.00003 -3.01262 D67 -0.03575 -0.00000 0.00002 -0.00006 -0.00003 -0.03578 D68 3.05142 -0.00000 0.00002 -0.00003 -0.00001 3.05141 D69 3.06703 0.00000 0.00004 -0.00010 -0.00005 3.06697 D70 -0.03289 0.00000 -0.00001 0.00005 0.00003 -0.03285 D71 0.06569 0.00000 -0.00005 0.00010 0.00005 0.06573 D72 -3.12824 0.00000 -0.00003 0.00013 0.00010 -3.12814 D73 -3.07655 -0.00000 -0.00006 0.00005 -0.00000 -3.07655 D74 0.01272 0.00000 -0.00003 0.00008 0.00004 0.01276 D75 0.00473 -0.00000 -0.00003 -0.00004 -0.00007 0.00465 D76 3.13713 -0.00000 -0.00002 -0.00003 -0.00005 3.13708 D77 -3.12994 -0.00000 -0.00001 -0.00003 -0.00004 -3.12998 D78 0.00246 -0.00000 0.00001 -0.00002 -0.00001 0.00244 D79 -3.08736 -0.00000 0.00000 -0.00022 -0.00021 -3.08757 D80 0.05424 -0.00000 0.00000 -0.00020 -0.00019 0.05405 D81 0.06393 -0.00000 -0.00001 -0.00023 -0.00024 0.06369 D82 -3.07766 -0.00000 -0.00001 -0.00021 -0.00022 -3.07788 D83 -3.13934 0.00000 -0.00000 0.00001 0.00001 -3.13933 D84 0.00688 -0.00000 -0.00000 -0.00001 -0.00001 0.00687 D85 0.00224 -0.00000 0.00000 -0.00001 -0.00001 0.00223 D86 -3.13472 -0.00000 0.00000 -0.00003 -0.00003 -3.13475 D87 3.13952 -0.00000 0.00000 -0.00001 -0.00001 3.13952 D88 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00095 D89 -0.00206 0.00000 -0.00000 0.00001 0.00001 -0.00205 D90 3.14067 0.00000 -0.00000 0.00001 0.00001 3.14067 D91 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D92 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D93 3.13629 0.00000 -0.00000 0.00002 0.00002 3.13630 D94 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00374 D95 -0.00089 0.00000 0.00001 0.00001 0.00001 -0.00088 D96 3.14119 0.00000 0.00001 0.00000 0.00002 3.14121 D97 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D98 -0.00194 0.00000 0.00001 0.00001 0.00002 -0.00192 D99 0.00107 -0.00000 -0.00001 -0.00000 -0.00001 0.00106 D100 -3.14107 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D101 -3.14101 -0.00000 -0.00001 -0.00000 -0.00002 -3.14103 D102 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 D103 0.00042 0.00000 0.00001 -0.00001 -0.00000 0.00042 D104 3.14087 0.00000 0.00001 -0.00000 0.00000 3.14087 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D106 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000914 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-1.988473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175046 5.331501 7.729490 2 9 0 -0.351476 7.447656 1.375552 3 9 0 2.908934 10.175711 4.808121 4 8 0 2.676478 5.922250 5.014622 5 1 0 1.727637 5.729122 4.973132 6 7 0 5.251482 6.051865 1.658611 7 7 0 4.962078 8.131450 2.523910 8 7 0 4.758891 7.180228 3.479947 9 7 0 1.857484 7.718028 8.755112 10 7 0 -0.056654 9.157573 15.996490 11 6 0 5.253221 7.402020 1.457963 12 6 0 4.933251 5.952737 2.940127 13 6 0 4.383274 7.546762 4.831163 14 6 0 2.866161 7.325299 5.115926 15 6 0 1.981050 8.111759 4.081583 16 6 0 1.172149 7.415448 3.173241 17 6 0 0.428060 8.136024 2.246103 18 6 0 0.416689 9.534799 2.227785 19 6 0 1.245353 10.215043 3.106300 20 6 0 2.015506 9.507097 3.991051 21 6 0 2.511081 7.839137 6.463482 22 6 0 2.174076 7.116066 7.593660 23 6 0 1.754659 5.490285 9.365292 24 6 0 1.629350 6.838687 9.745542 25 6 0 1.269664 7.315698 11.094987 26 6 0 1.087778 6.425047 12.166681 27 6 0 0.746751 6.894017 13.428656 28 6 0 0.581910 8.273259 13.640040 29 6 0 0.763433 9.173119 12.575378 30 6 0 1.103952 8.693943 11.318085 31 6 0 0.229638 8.761266 14.940352 32 1 0 5.480899 7.858799 0.504534 33 1 0 4.818849 5.043204 3.510599 34 1 0 1.143472 6.333930 3.135143 35 1 0 -0.278729 10.039374 1.558307 36 1 0 2.512209 8.915861 6.589168 37 1 0 1.610752 4.611850 9.978180 38 1 0 1.214613 5.357493 12.027918 39 1 0 0.609032 6.200130 14.250003 40 1 0 0.636612 10.237336 12.739029 41 1 0 1.244429 9.382649 10.493866 42 1 0 4.635692 8.595341 4.967668 43 1 0 4.950264 6.937137 5.538197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157789 0.000000 3 F 5.704328 5.463981 0.000000 4 O 2.823283 4.973751 4.264810 0.000000 5 H 2.820600 4.496515 4.603786 0.969185 0.000000 6 N 6.843898 5.781132 5.693246 4.232051 4.848473 7 N 6.534930 5.479065 3.689448 4.038338 4.715026 8 N 5.305908 5.533158 3.762886 2.876487 3.677473 9 N 2.616917 7.707821 4.767021 4.229283 4.275042 10 N 9.378838 14.723537 11.619420 11.770248 11.681284 11 C 7.286580 5.605488 4.940911 4.634560 5.252118 12 C 5.561621 5.710605 5.041901 3.065532 3.802509 13 C 4.264264 5.862501 3.014230 2.363440 3.221238 14 C 3.359104 4.935439 2.867303 1.419432 1.965809 15 C 4.590718 3.633774 2.376705 2.479542 2.556567 16 C 5.109603 2.356725 3.648056 2.807727 2.528214 17 C 6.401940 1.356240 4.108405 4.197722 3.862481 18 C 7.143409 2.381710 3.644200 5.091524 4.872237 19 C 6.788755 3.633700 2.380177 4.910996 4.882739 20 C 5.606869 4.084695 1.383063 3.786252 3.914134 21 C 2.829122 5.851027 2.891036 2.408528 2.699461 22 C 1.789726 6.719615 4.202460 2.886007 2.998348 23 C 1.696404 8.491351 6.637272 4.468185 4.398732 24 C 2.575628 8.622717 6.095178 4.931322 4.900683 25 C 4.010402 9.854589 7.098702 6.394659 6.340668 26 C 4.697516 10.934608 8.457689 7.343618 7.255404 27 C 6.079636 12.115690 9.474080 8.687010 8.591567 28 C 6.791658 12.327631 9.329370 9.182172 9.104978 29 C 6.342973 11.386674 8.120262 8.449433 8.401485 30 C 5.033018 10.125486 6.916157 7.063198 7.031186 31 C 8.218542 13.640640 10.575509 10.609767 10.525369 32 H 8.337619 5.911371 5.523038 5.652954 6.212155 33 H 4.987169 6.088684 5.627963 2.761261 3.487847 34 H 4.814253 2.563477 4.546976 2.460087 2.021199 35 H 8.140551 2.599172 4.554237 6.134335 5.853615 36 H 3.776459 6.126835 2.217373 3.386426 3.658201 37 H 2.427537 9.268082 7.705281 5.243075 5.129569 38 H 4.404497 10.967877 8.843722 7.186259 7.083171 39 H 6.761953 12.970365 10.499711 9.468041 9.355932 40 H 7.178403 11.742540 8.250245 9.080059 9.045634 41 H 4.991956 9.456995 5.977226 6.636810 6.637790 42 H 4.933060 6.252385 2.346214 3.314534 4.083139 43 H 3.883512 6.759933 3.897230 2.544451 3.487682 6 7 8 9 10 6 N 0.000000 7 N 2.270940 0.000000 8 N 2.198434 1.363860 0.000000 9 N 8.040873 6.974044 6.044399 0.000000 10 N 15.601169 14.413570 13.555929 7.627173 0.000000 11 C 1.364985 1.324037 2.093316 8.054767 15.577082 12 C 1.324152 2.218300 1.352235 6.811068 14.340109 13 C 3.612975 2.449549 1.449559 4.669724 12.123208 14 C 4.389125 3.429474 2.505973 3.796754 11.414322 15 C 4.561763 3.363519 2.991006 4.691712 12.133052 16 C 4.560090 3.911247 3.607509 5.631920 12.999256 17 C 5.287180 4.542523 4.603478 6.677212 13.796798 18 C 5.985818 4.766303 5.095747 6.926944 13.782002 19 C 5.956251 4.300533 4.657753 6.206357 12.998863 20 C 5.277352 3.567520 3.633416 5.091367 12.187968 21 C 5.812996 4.648985 3.793190 2.386090 9.960410 22 C 6.769620 5.874208 4.858809 1.345942 8.930367 23 C 8.481513 8.004236 6.820455 2.312084 7.791190 24 C 8.895919 8.057932 7.012015 1.343963 6.877077 25 C 10.319754 9.368176 8.377463 2.445898 5.401514 26 C 11.309077 10.531146 9.460799 3.728680 4.841886 27 C 12.630747 11.756433 10.731076 4.873883 3.516094 28 C 13.049679 11.948821 11.039446 5.079162 2.596658 29 C 12.209038 10.942838 10.132234 4.231864 3.518066 30 C 10.839189 9.619722 8.779882 2.844126 4.842461 31 C 14.455601 13.302657 12.423957 6.480388 1.163808 32 H 2.156279 2.102711 3.136055 9.012269 16.503091 33 H 2.152772 3.245201 2.138084 6.590090 14.021271 34 H 4.374409 4.264556 3.729124 5.831774 13.222235 35 H 6.818616 5.660267 6.102871 7.857866 14.466790 36 H 6.325858 4.810767 4.210375 2.560230 9.754751 37 H 9.194770 8.898602 7.663836 3.347405 7.724240 38 H 11.149035 10.586052 9.431441 4.086156 5.639706 39 H 13.420784 12.656233 11.583437 5.835792 3.498546 40 H 12.711839 11.291282 10.586297 4.869192 3.501079 41 H 10.257306 8.882940 8.148446 2.483962 5.658828 42 H 4.218806 2.508720 2.056949 4.778373 11.998713 43 H 3.990692 3.242291 2.081373 4.530300 11.805738 11 12 13 14 15 11 C 0.000000 12 C 2.097525 0.000000 13 C 3.486580 2.533655 0.000000 14 C 4.368596 3.300135 1.559412 0.000000 15 C 4.253729 3.831421 2.579103 1.572198 0.000000 16 C 4.426908 4.042246 3.616252 2.579115 1.401520 17 C 4.943896 5.054222 4.761668 3.851947 2.404445 18 C 5.341668 5.808436 5.144285 4.384423 2.812266 19 C 5.166538 5.638746 4.465582 3.875079 2.432330 20 C 4.618515 4.717112 3.186695 2.597923 1.398696 21 C 5.724126 4.673269 2.501011 1.485267 2.455341 22 C 6.870930 5.533692 3.563347 2.581070 3.655591 23 C 8.855536 7.183318 5.630012 4.760233 5.902623 24 C 9.062767 7.616714 5.677727 4.816620 5.815912 25 C 10.428250 9.043300 6.998817 6.188543 7.094196 26 C 11.531783 10.006999 8.119628 7.327090 8.307330 27 C 12.800931 11.332345 9.357738 8.589493 9.506533 28 C 13.076054 11.781644 9.621563 8.875638 9.661665 29 C 12.119897 10.981635 8.701790 7.967391 8.646018 30 C 10.775319 9.610823 7.358677 6.591308 7.312674 31 C 14.451946 13.191559 10.996518 10.272906 11.018265 32 H 1.081440 3.140876 4.474581 5.327891 5.010810 33 H 3.156898 1.079712 2.863812 3.405587 4.218431 34 H 4.565500 3.813891 3.852760 2.806060 2.181275 35 H 6.129288 6.765705 6.217634 5.469296 3.897336 36 H 6.011167 5.287442 2.909621 2.196728 2.686390 37 H 9.677124 7.897543 6.541588 5.707922 6.867048 38 H 11.498452 9.837202 8.162511 7.373975 8.444978 39 H 13.661966 12.110878 10.235861 9.475863 10.437122 40 H 12.514573 11.525510 9.154835 8.459465 9.015373 41 H 10.081709 9.079134 6.729713 5.982052 6.578385 42 H 3.758109 3.344072 1.087137 2.183169 2.840092 43 H 4.117792 2.778363 1.092254 2.161589 3.509657 16 17 18 19 20 16 C 0.000000 17 C 1.390138 0.000000 18 C 2.440545 1.398941 0.000000 19 C 2.801352 2.393789 1.386075 0.000000 20 C 2.398971 2.728492 2.380355 1.370076 0.000000 21 C 3.577421 4.713110 5.020247 4.303216 3.023343 22 C 4.542421 5.717101 6.142580 5.531960 4.326773 23 C 6.510535 7.709906 8.312176 7.858607 6.714558 24 C 6.613383 7.705048 8.078134 7.458335 6.354817 25 C 7.922974 8.926588 9.180373 8.498583 7.471574 26 C 9.048203 10.088634 10.435640 9.822393 8.786389 27 C 10.277471 11.255827 11.512697 10.854900 9.874529 28 C 10.518465 11.395801 11.482959 10.731745 9.832626 29 C 9.573748 10.386624 10.359717 9.538411 8.681584 30 C 8.244858 9.114217 9.154940 8.352673 7.428161 31 C 11.881265 12.711186 12.737453 11.966200 11.119028 32 H 5.087621 5.351738 5.605782 5.500993 5.184751 33 H 4.363459 5.517565 6.418650 6.299306 5.293006 34 H 1.082568 2.133014 3.405448 3.882557 3.400295 35 H 3.405591 2.143678 1.089221 2.179442 3.386012 36 H 3.964286 4.879963 4.878110 3.927234 2.710441 37 H 7.372906 8.579253 9.259042 8.874234 7.744223 38 H 9.090781 10.199157 10.683126 10.158346 9.080301 39 H 11.157453 12.160347 12.477610 11.861979 10.870156 40 H 9.987700 10.703294 10.536991 9.651970 8.886040 41 H 7.580677 8.381296 8.308815 7.434313 6.549554 42 H 4.075322 5.032103 5.117571 4.193152 2.941166 43 H 4.482852 5.720625 6.185466 5.512274 4.196566 21 22 23 24 25 21 C 0.000000 22 C 1.383368 0.000000 23 C 3.809170 2.440851 0.000000 24 C 3.542635 2.237021 1.406584 0.000000 25 C 4.823478 3.621755 2.561093 1.475776 0.000000 26 C 6.045818 4.750797 3.027588 2.515216 1.405301 27 C 7.247052 6.011135 4.415571 3.787793 2.428429 28 C 7.444000 6.358679 5.233904 4.280449 2.804857 29 C 6.495310 5.571256 4.985022 3.769265 2.428547 30 C 5.126195 4.184042 3.807918 2.488154 1.405984 31 C 8.826813 7.775694 6.641258 5.713279 4.237706 32 H 6.658023 7.857636 9.899887 10.063364 11.409959 33 H 4.675741 5.288002 6.623185 7.229881 8.676629 34 H 3.900493 4.642440 6.316648 6.647423 8.021154 35 H 6.056800 7.140551 9.261635 8.995331 10.038137 36 H 1.084035 2.088684 4.473848 3.880307 4.940328 37 H 4.855830 3.503480 1.080736 2.239033 2.945232 38 H 6.229152 4.865778 2.720085 2.752305 2.169782 39 H 8.181322 6.898927 5.067222 4.662507 3.411019 40 H 6.974775 6.211356 5.930145 4.636519 3.411685 41 H 4.497870 3.796425 4.084668 2.679533 2.152736 42 H 2.706155 3.891483 6.105802 5.912022 7.107156 43 H 2.760321 3.458925 5.191524 5.360962 6.675930 26 27 28 29 30 26 C 0.000000 27 C 1.388818 0.000000 28 C 2.417143 1.405050 0.000000 29 C 2.797165 2.433653 1.405774 0.000000 30 C 2.422450 2.796755 2.416811 1.387930 0.000000 31 C 3.726604 2.457489 1.432850 2.459199 3.726899 32 H 12.544355 13.797678 14.025455 13.026404 11.695641 33 H 9.526706 10.880044 11.445107 10.755130 9.385371 34 H 9.032169 10.316371 10.697159 9.865265 8.516558 35 H 11.290186 12.322746 12.240430 11.100106 9.948631 36 H 6.272305 7.347332 7.338513 6.241723 4.939139 37 H 2.889761 4.226176 5.279550 5.316819 4.326162 38 H 1.083980 2.131165 3.391303 3.881014 3.412917 39 H 2.149422 1.084000 2.161170 3.415680 3.880746 40 H 3.881325 3.415479 2.161575 1.084169 2.149314 41 H 3.401508 3.879944 3.401188 2.146614 1.083230 42 H 8.314064 9.466081 9.578461 8.556019 7.267097 43 H 7.688812 8.940398 9.300946 8.488291 7.161535 31 32 33 34 35 31 C 0.000000 32 H 15.387756 0.000000 33 H 12.865617 4.171608 0.000000 34 H 12.086770 5.297037 3.913482 0.000000 35 H 13.452551 6.248092 7.399897 4.270759 0.000000 36 H 8.658886 6.852246 5.458539 4.524389 5.861841 37 H 6.614248 10.736419 7.232397 7.071851 10.194235 38 H 4.586733 12.539781 9.253865 8.946504 11.565589 39 H 2.679541 14.677336 11.592921 11.128505 13.289359 40 H 2.681461 13.371889 11.385694 10.379215 11.219874 41 H 4.602951 10.957033 8.965115 7.965908 9.088208 42 H 10.903911 4.601787 3.843732 4.546177 6.153090 43 H 10.677653 5.144784 2.777662 4.542047 7.266758 36 37 38 39 40 36 H 0.000000 37 H 5.551805 0.000000 38 H 6.627649 2.216830 0.000000 39 H 8.347794 4.666320 2.452432 0.000000 40 H 6.563912 6.341713 4.965141 4.310781 0.000000 41 H 4.131806 4.812551 4.307677 4.963942 2.478041 42 H 2.690943 7.079809 8.487318 10.397728 8.892853 43 H 3.311193 6.022686 7.652897 9.761405 9.019472 41 42 43 41 H 0.000000 42 H 6.531415 0.000000 43 H 6.653751 1.781600 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099114 0.0578047 0.0546255 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5725315648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000142 -0.000061 0.000020 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2927 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2927 230. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906350 A.U. after 7 cycles NFock= 7 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 0.000005188 0.000004378 -0.000006365 2 9 -0.000002761 0.000002461 0.000001914 3 9 -0.000005745 -0.000001885 -0.000002428 4 8 0.000002633 0.000010788 -0.000000328 5 1 -0.000005962 -0.000001722 0.000000590 6 7 -0.000002346 0.000000273 -0.000002632 7 7 -0.000007023 0.000003271 0.000003435 8 7 0.000003633 0.000003646 -0.000003481 9 7 -0.000002889 0.000000299 -0.000001635 10 7 0.000002276 -0.000001570 -0.000002241 11 6 0.000003106 -0.000009978 0.000004792 12 6 -0.000001826 0.000001425 -0.000001460 13 6 0.000003066 0.000005131 -0.000002538 14 6 0.000008448 -0.000021487 0.000008560 15 6 -0.000009611 0.000019449 -0.000009591 16 6 -0.000005457 -0.000008087 0.000003078 17 6 0.000007138 0.000000832 0.000002423 18 6 -0.000000434 0.000003586 -0.000001679 19 6 -0.000005294 -0.000002747 -0.000004032 20 6 0.000011651 -0.000001692 0.000010264 21 6 0.000000318 0.000006064 -0.000006463 22 6 -0.000004307 -0.000005115 -0.000000233 23 6 -0.000004418 -0.000001072 0.000008840 24 6 0.000002301 -0.000003275 -0.000002326 25 6 0.000001765 -0.000001259 -0.000001396 26 6 -0.000003187 0.000001095 0.000006212 27 6 0.000002342 -0.000003199 -0.000004981 28 6 0.000000568 0.000001369 -0.000000121 29 6 0.000001708 -0.000003805 -0.000001334 30 6 0.000002316 0.000004756 0.000003546 31 6 0.000000860 0.000000589 0.000003421 32 1 -0.000001146 -0.000000161 0.000000312 33 1 -0.000000261 -0.000001410 -0.000003648 34 1 0.000000043 0.000001376 -0.000002648 35 1 0.000000945 0.000003298 0.000002028 36 1 0.000002123 -0.000000461 0.000000884 37 1 0.000001078 0.000000123 -0.000000501 38 1 -0.000001426 -0.000000275 -0.000000068 39 1 0.000000420 -0.000001187 0.000000854 40 1 0.000001532 0.000000741 0.000000649 41 1 0.000000870 -0.000000761 0.000001048 42 1 -0.000001062 -0.000001327 0.000000046 43 1 -0.000001173 -0.000002474 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021487 RMS 0.000004630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010668 RMS 0.000002142 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.32D-08 DEPred=-1.99D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.58D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00362 0.00861 0.00987 0.01087 Eigenvalues --- 0.01199 0.01456 0.01499 0.01591 0.01697 Eigenvalues --- 0.01732 0.01759 0.01949 0.02013 0.02018 Eigenvalues --- 0.02027 0.02046 0.02084 0.02090 0.02127 Eigenvalues --- 0.02129 0.02139 0.02147 0.02160 0.02165 Eigenvalues --- 0.02210 0.02239 0.02284 0.02318 0.02363 Eigenvalues --- 0.02429 0.02452 0.02476 0.03515 0.04366 Eigenvalues --- 0.05483 0.05603 0.06482 0.06796 0.07724 Eigenvalues --- 0.07909 0.08218 0.09415 0.12470 0.13041 Eigenvalues --- 0.15724 0.15848 0.15919 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16037 0.16079 Eigenvalues --- 0.16311 0.17734 0.20278 0.21665 0.22030 Eigenvalues --- 0.22426 0.22968 0.23150 0.23564 0.23751 Eigenvalues --- 0.23867 0.24045 0.24394 0.24818 0.24960 Eigenvalues --- 0.25000 0.25045 0.25117 0.25762 0.25786 Eigenvalues --- 0.26343 0.27328 0.31193 0.32836 0.33579 Eigenvalues --- 0.34372 0.34680 0.34995 0.35091 0.35307 Eigenvalues --- 0.35373 0.35394 0.35477 0.35556 0.35643 Eigenvalues --- 0.35880 0.35935 0.36178 0.37412 0.38639 Eigenvalues --- 0.38853 0.39785 0.40639 0.41178 0.41899 Eigenvalues --- 0.42638 0.43400 0.44079 0.44745 0.44900 Eigenvalues --- 0.45389 0.45918 0.46126 0.46183 0.47659 Eigenvalues --- 0.48369 0.49656 0.50602 0.50607 0.51583 Eigenvalues --- 0.52491 0.53097 0.53362 0.54554 0.54959 Eigenvalues --- 0.58775 0.64485 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.07525640D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18016 -1.18016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060936 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38209 -0.00000 -0.00002 -0.00002 -0.00004 3.38205 R2 3.20574 0.00001 0.00002 0.00000 0.00002 3.20576 R3 2.56292 -0.00000 -0.00000 0.00000 0.00000 2.56292 R4 2.61361 -0.00001 -0.00002 -0.00002 -0.00004 2.61357 R5 1.83149 0.00001 0.00003 -0.00000 0.00002 1.83152 R6 2.68234 -0.00001 -0.00003 -0.00001 -0.00003 2.68231 R7 2.57945 -0.00000 -0.00001 -0.00000 -0.00001 2.57944 R8 2.50228 -0.00000 -0.00001 0.00001 0.00000 2.50229 R9 2.57732 -0.00001 -0.00001 0.00000 -0.00001 2.57731 R10 2.50207 0.00000 0.00000 0.00000 0.00001 2.50207 R11 2.55535 0.00000 0.00001 -0.00001 -0.00000 2.55535 R12 2.73927 -0.00000 -0.00001 0.00001 0.00000 2.73927 R13 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R14 2.53972 0.00000 -0.00001 0.00001 0.00001 2.53973 R15 2.19928 -0.00000 -0.00001 0.00000 -0.00001 2.19927 R16 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R17 2.04036 -0.00000 0.00001 -0.00000 0.00000 2.04036 R18 2.94686 0.00000 -0.00001 0.00001 0.00000 2.94686 R19 2.05439 -0.00000 0.00001 -0.00001 0.00001 2.05440 R20 2.06406 0.00000 0.00001 -0.00000 0.00001 2.06407 R21 2.97102 0.00001 0.00006 -0.00000 0.00005 2.97107 R22 2.80675 -0.00000 -0.00002 -0.00000 -0.00002 2.80672 R23 2.64849 0.00000 0.00002 -0.00001 0.00002 2.64850 R24 2.64315 -0.00000 -0.00001 0.00000 -0.00001 2.64314 R25 2.62698 -0.00000 0.00000 -0.00000 -0.00000 2.62698 R26 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R27 2.64362 0.00000 -0.00002 0.00001 -0.00001 2.64361 R28 2.61930 -0.00000 -0.00001 0.00000 -0.00001 2.61929 R29 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58907 0.00000 0.00002 0.00000 0.00002 2.58909 R31 2.61419 0.00000 0.00000 0.00001 0.00001 2.61420 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00001 -0.00000 0.00001 2.65807 R34 2.04230 -0.00000 0.00001 -0.00000 0.00000 2.04230 R35 2.78881 0.00000 -0.00001 0.00001 -0.00000 2.78881 R36 2.65563 0.00000 -0.00000 0.00001 0.00000 2.65564 R37 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R38 2.62448 -0.00000 -0.00001 0.00000 -0.00001 2.62447 R39 2.04842 -0.00000 0.00001 -0.00001 0.00000 2.04843 R40 2.65516 0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04846 0.00000 0.00001 -0.00000 0.00001 2.04847 R42 2.65653 -0.00000 -0.00001 -0.00000 -0.00001 2.65652 R43 2.70769 0.00000 0.00001 -0.00000 0.00001 2.70771 R44 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R45 2.04878 0.00000 0.00001 -0.00000 0.00001 2.04879 R46 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A1 1.55051 0.00000 -0.00001 0.00002 0.00001 1.55052 A2 1.90800 0.00000 0.00001 0.00000 0.00001 1.90801 A3 1.78914 -0.00000 -0.00003 0.00001 -0.00002 1.78913 A4 1.78530 -0.00000 -0.00005 0.00003 -0.00002 1.78528 A5 1.91141 0.00000 0.00003 -0.00002 0.00001 1.91142 A6 2.11259 -0.00000 -0.00002 0.00002 0.00001 2.11259 A7 2.25889 0.00000 -0.00001 -0.00001 -0.00002 2.25887 A8 1.96409 0.00000 -0.00002 0.00002 0.00000 1.96409 A9 2.01120 0.00001 0.00005 -0.00003 0.00002 2.01122 A10 2.15036 -0.00000 -0.00002 0.00001 -0.00001 2.15034 A11 2.12160 -0.00000 -0.00002 0.00002 -0.00001 2.12160 A12 1.92771 0.00000 -0.00000 0.00001 0.00000 1.92771 A13 2.21413 -0.00000 -0.00003 -0.00000 -0.00003 2.21410 A14 2.14134 0.00000 0.00003 -0.00000 0.00003 2.14137 A15 1.96753 0.00000 -0.00002 0.00001 -0.00001 1.96752 A16 1.87630 0.00000 0.00002 -0.00000 0.00002 1.87632 A17 1.90473 -0.00000 -0.00003 0.00000 -0.00003 1.90470 A18 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A19 1.88341 -0.00000 0.00000 -0.00001 -0.00000 1.88341 A20 1.91403 0.00000 0.00003 -0.00001 0.00002 1.91404 A21 1.83108 0.00000 0.00003 0.00001 0.00005 1.83112 A22 1.95225 0.00000 0.00005 -0.00004 0.00001 1.95226 A23 1.95494 0.00000 0.00002 0.00001 0.00003 1.95497 A24 1.93534 0.00000 -0.00004 0.00003 -0.00001 1.93533 A25 1.92744 0.00000 -0.00002 0.00002 0.00001 1.92744 A26 1.86424 -0.00000 -0.00005 -0.00003 -0.00008 1.86416 A27 2.09762 -0.00000 0.00002 -0.00002 -0.00001 2.09762 A28 2.12674 -0.00000 -0.00004 0.00002 -0.00002 2.12672 A29 2.05771 0.00000 0.00001 0.00001 0.00002 2.05773 A30 2.07562 -0.00000 -0.00003 -0.00000 -0.00003 2.07560 A31 2.13464 0.00000 0.00004 0.00001 0.00005 2.13470 A32 2.07167 0.00000 -0.00002 -0.00001 -0.00003 2.07164 A33 2.06311 -0.00000 0.00000 -0.00001 -0.00001 2.06310 A34 2.08796 -0.00000 -0.00002 0.00001 -0.00002 2.08795 A35 2.13102 0.00000 0.00002 -0.00000 0.00002 2.13104 A36 2.06866 -0.00000 -0.00001 0.00000 -0.00001 2.06866 A37 2.06738 0.00000 0.00003 -0.00000 0.00002 2.06741 A38 2.14590 -0.00000 -0.00002 -0.00001 -0.00002 2.14588 A39 2.08492 0.00000 0.00001 -0.00000 0.00001 2.08493 A40 2.04873 0.00000 0.00001 0.00001 0.00002 2.04875 A41 2.08843 0.00000 0.00001 -0.00000 0.00001 2.08843 A42 2.14531 -0.00000 -0.00001 -0.00001 -0.00002 2.14529 A43 2.23781 -0.00000 -0.00002 0.00003 0.00001 2.23781 A44 2.03596 0.00000 0.00002 -0.00001 0.00001 2.03597 A45 2.00942 0.00000 -0.00000 -0.00002 -0.00002 2.00940 A46 1.96123 -0.00000 0.00002 -0.00001 0.00001 1.96124 A47 2.19328 0.00000 -0.00001 0.00002 0.00000 2.19328 A48 2.12766 0.00000 -0.00001 -0.00000 -0.00001 2.12765 A49 1.95248 -0.00000 -0.00001 -0.00000 -0.00001 1.95247 A50 2.09874 0.00000 0.00000 -0.00001 -0.00001 2.09874 A51 2.23194 0.00000 0.00001 0.00002 0.00002 2.23196 A52 1.99641 0.00000 0.00001 -0.00001 -0.00000 1.99641 A53 2.09873 -0.00000 -0.00002 -0.00000 -0.00002 2.09871 A54 2.18801 0.00000 0.00001 0.00001 0.00002 2.18803 A55 2.12236 0.00000 -0.00001 0.00001 0.00000 2.12236 A56 2.08366 0.00000 0.00001 -0.00000 0.00001 2.08366 A57 2.07717 -0.00000 -0.00000 -0.00001 -0.00001 2.07716 A58 2.10683 0.00000 0.00000 0.00000 0.00001 2.10683 A59 2.10762 -0.00000 -0.00000 0.00000 0.00000 2.10762 A60 2.06873 -0.00000 0.00000 -0.00001 -0.00001 2.06872 A61 2.09092 0.00000 0.00001 -0.00000 0.00000 2.09092 A62 2.09849 -0.00000 -0.00000 0.00000 -0.00000 2.09849 A63 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A64 2.09355 -0.00000 -0.00001 0.00000 -0.00000 2.09355 A65 2.09405 0.00000 0.00001 -0.00000 0.00001 2.09406 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09064 0.00000 0.00001 -0.00000 0.00001 2.09065 A68 2.09314 -0.00000 -0.00001 0.00000 -0.00000 2.09314 A69 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A70 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A71 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A72 2.09623 0.00000 0.00000 -0.00001 -0.00000 2.09622 A73 3.14154 0.00000 0.00003 -0.00001 0.00001 3.14156 A74 3.14141 -0.00000 -0.00054 0.00049 -0.00005 3.14136 D1 -0.00650 0.00000 -0.00010 0.00018 0.00008 -0.00641 D2 3.08711 0.00000 -0.00005 0.00012 0.00007 3.08718 D3 0.00105 -0.00000 0.00010 -0.00017 -0.00007 0.00098 D4 3.13628 0.00000 0.00006 0.00000 0.00006 3.13634 D5 -2.91114 -0.00000 -0.00017 0.00029 0.00012 -2.91102 D6 -0.81172 0.00000 -0.00016 0.00031 0.00014 -0.81157 D7 1.28070 -0.00000 -0.00018 0.00025 0.00007 1.28077 D8 0.00227 -0.00000 -0.00006 -0.00004 -0.00010 0.00217 D9 3.13654 0.00000 -0.00001 0.00003 0.00002 3.13656 D10 -0.00415 0.00000 0.00005 -0.00004 0.00002 -0.00413 D11 3.13719 0.00000 -0.00001 0.00004 0.00003 3.13723 D12 -0.00308 -0.00000 -0.00000 -0.00012 -0.00012 -0.00320 D13 -3.12074 -0.00000 0.00001 -0.00004 -0.00003 -3.12077 D14 0.00048 0.00000 0.00004 0.00010 0.00014 0.00062 D15 -3.13391 0.00000 -0.00001 0.00003 0.00002 -3.13390 D16 0.00480 0.00000 -0.00003 0.00010 0.00007 0.00486 D17 -3.13656 0.00000 0.00003 0.00002 0.00005 -3.13651 D18 3.11984 0.00000 -0.00005 0.00002 -0.00003 3.11981 D19 -0.02151 -0.00000 0.00001 -0.00006 -0.00005 -0.02156 D20 1.79116 -0.00000 -0.00003 -0.00015 -0.00018 1.79098 D21 -0.32483 -0.00000 -0.00003 -0.00016 -0.00019 -0.32503 D22 -2.39961 -0.00000 -0.00006 -0.00015 -0.00021 -2.39981 D23 -1.32123 -0.00000 -0.00001 -0.00006 -0.00007 -1.32130 D24 2.84596 0.00000 -0.00002 -0.00007 -0.00009 2.84588 D25 0.77119 -0.00000 -0.00004 -0.00006 -0.00010 0.77109 D26 0.01037 -0.00000 0.00007 -0.00015 -0.00008 0.01030 D27 -3.08529 -0.00000 0.00002 -0.00009 -0.00007 -3.08536 D28 -0.00977 -0.00000 0.00001 0.00002 0.00003 -0.00975 D29 3.14048 0.00000 -0.00002 0.00004 0.00002 3.14050 D30 1.12874 -0.00000 -0.00004 -0.00001 -0.00005 1.12869 D31 -0.98187 -0.00000 -0.00010 0.00002 -0.00008 -0.98195 D32 -3.04486 0.00000 -0.00001 0.00002 0.00001 -3.04484 D33 -3.06215 -0.00000 -0.00003 -0.00000 -0.00003 -3.06218 D34 1.11043 -0.00000 -0.00009 0.00003 -0.00006 1.11037 D35 -0.95256 0.00000 0.00001 0.00003 0.00004 -0.95252 D36 -0.97593 0.00000 0.00001 -0.00002 -0.00001 -0.97594 D37 -3.08654 -0.00000 -0.00005 0.00001 -0.00004 -3.08658 D38 1.13366 0.00000 0.00004 0.00001 0.00006 1.13371 D39 -0.03961 -0.00000 -0.00014 0.00014 0.00001 -0.03960 D40 -3.12939 -0.00000 -0.00004 0.00002 -0.00002 -3.12941 D41 1.99778 0.00000 -0.00009 0.00015 0.00006 1.99785 D42 -1.09200 -0.00000 0.00001 0.00003 0.00004 -1.09196 D43 -2.18444 0.00000 -0.00016 0.00018 0.00002 -2.18442 D44 1.00897 -0.00000 -0.00006 0.00006 -0.00001 1.00896 D45 0.12479 0.00000 -0.00015 -0.00004 -0.00019 0.12460 D46 -3.01611 0.00000 -0.00008 -0.00002 -0.00010 -3.01621 D47 -1.90923 -0.00000 -0.00019 -0.00008 -0.00027 -1.90950 D48 1.23306 -0.00000 -0.00013 -0.00005 -0.00018 1.23289 D49 2.26793 -0.00000 -0.00010 -0.00011 -0.00021 2.26772 D50 -0.87296 -0.00000 -0.00004 -0.00008 -0.00012 -0.87308 D51 -3.11130 0.00000 0.00004 -0.00006 -0.00002 -3.11132 D52 -0.02407 -0.00000 -0.00005 -0.00006 -0.00011 -0.02417 D53 -0.01950 0.00000 -0.00005 0.00005 0.00000 -0.01950 D54 3.06773 -0.00000 -0.00014 0.00006 -0.00008 3.06765 D55 0.05111 -0.00000 0.00001 -0.00001 0.00001 0.05111 D56 -3.13136 0.00000 -0.00008 0.00014 0.00006 -3.13130 D57 -3.03981 -0.00000 0.00010 -0.00012 -0.00002 -3.03983 D58 0.06091 -0.00000 0.00001 0.00003 0.00004 0.06095 D59 -3.13962 0.00000 0.00002 0.00000 0.00002 -3.13960 D60 -0.04863 -0.00000 0.00005 -0.00008 -0.00003 -0.04865 D61 0.05435 0.00000 0.00010 -0.00000 0.00010 0.05445 D62 -3.13784 0.00000 0.00013 -0.00008 0.00005 -3.13779 D63 -3.11583 -0.00000 0.00003 -0.00006 -0.00003 -3.11587 D64 0.07768 -0.00000 0.00000 0.00001 0.00002 0.07770 D65 0.07706 -0.00000 -0.00000 0.00002 0.00001 0.07707 D66 -3.01262 0.00000 -0.00003 0.00010 0.00007 -3.01255 D67 -0.03578 0.00000 -0.00004 0.00006 0.00002 -0.03576 D68 3.05141 -0.00000 -0.00001 -0.00002 -0.00003 3.05138 D69 3.06697 0.00000 -0.00006 0.00007 0.00001 3.06698 D70 -0.03285 -0.00000 0.00004 -0.00009 -0.00005 -0.03290 D71 0.06573 0.00000 0.00006 0.00014 0.00019 0.06593 D72 -3.12814 0.00000 0.00011 0.00007 0.00018 -3.12796 D73 -3.07655 0.00000 -0.00000 0.00011 0.00010 -3.07645 D74 0.01276 0.00000 0.00005 0.00004 0.00009 0.01285 D75 0.00465 0.00000 -0.00009 0.00013 0.00004 0.00469 D76 3.13708 0.00000 -0.00006 0.00010 0.00004 3.13712 D77 -3.12998 -0.00000 -0.00004 -0.00006 -0.00010 -3.13008 D78 0.00244 -0.00000 -0.00002 -0.00008 -0.00010 0.00235 D79 -3.08757 -0.00000 -0.00025 -0.00054 -0.00079 -3.08836 D80 0.05405 -0.00000 -0.00023 -0.00053 -0.00076 0.05329 D81 0.06369 -0.00000 -0.00028 -0.00051 -0.00079 0.06290 D82 -3.07788 -0.00000 -0.00026 -0.00051 -0.00076 -3.07864 D83 -3.13933 -0.00000 0.00001 -0.00001 0.00000 -3.13933 D84 0.00687 -0.00000 -0.00001 -0.00005 -0.00006 0.00681 D85 0.00223 -0.00000 -0.00001 -0.00002 -0.00003 0.00221 D86 -3.13475 -0.00000 -0.00004 -0.00005 -0.00009 -3.13484 D87 3.13952 -0.00000 -0.00001 0.00000 -0.00001 3.13951 D88 -0.00095 -0.00000 -0.00001 0.00000 -0.00001 -0.00096 D89 -0.00205 0.00000 0.00001 0.00001 0.00003 -0.00203 D90 3.14067 0.00000 0.00001 0.00001 0.00002 3.14069 D91 -0.00078 0.00000 -0.00000 0.00002 0.00001 -0.00077 D92 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14084 D93 3.13630 0.00000 0.00002 0.00005 0.00007 3.13638 D94 -0.00374 0.00000 0.00002 0.00003 0.00005 -0.00369 D95 -0.00088 0.00000 0.00002 -0.00001 0.00001 -0.00087 D96 3.14121 0.00000 0.00002 -0.00002 -0.00000 3.14121 D97 3.13917 0.00000 0.00001 0.00001 0.00002 3.13920 D98 -0.00192 0.00000 0.00002 -0.00000 0.00002 -0.00190 D99 0.00106 -0.00000 -0.00001 0.00001 -0.00001 0.00105 D100 -3.14107 0.00000 -0.00001 0.00001 -0.00000 -3.14108 D101 -3.14103 -0.00000 -0.00002 0.00002 -0.00000 -3.14103 D102 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 D103 0.00042 -0.00000 -0.00000 -0.00001 -0.00001 0.00041 D104 3.14087 0.00000 0.00000 -0.00001 -0.00000 3.14087 D105 -3.14063 -0.00000 -0.00001 -0.00001 -0.00001 -3.14064 D106 -0.00018 -0.00000 -0.00000 -0.00000 -0.00001 -0.00018 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003641 0.000006 NO RMS Displacement 0.000609 0.000004 NO Predicted change in Energy=-1.037629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175539 5.331441 7.729583 2 9 0 -0.351854 7.447418 1.376134 3 9 0 2.908883 10.175651 4.808222 4 8 0 2.676920 5.922175 5.014656 5 1 0 1.728085 5.728948 4.973186 6 7 0 5.251510 6.052028 1.658367 7 7 0 4.961708 8.131609 2.523575 8 7 0 4.759001 7.180403 3.479721 9 7 0 1.857750 7.717966 8.755110 10 7 0 -0.057193 9.157777 15.996210 11 6 0 5.252921 7.402167 1.457652 12 6 0 4.933540 5.952917 2.939951 13 6 0 4.383515 7.546915 4.830982 14 6 0 2.866474 7.325224 5.115952 15 6 0 1.981104 8.111640 4.081756 16 6 0 1.172111 7.415264 3.173531 17 6 0 0.427792 8.135819 2.246563 18 6 0 0.416247 9.534589 2.228315 19 6 0 1.244984 10.214880 3.106715 20 6 0 2.015410 9.506981 3.991285 21 6 0 2.511484 7.839051 6.463521 22 6 0 2.174452 7.115981 7.593701 23 6 0 1.754905 5.490232 9.365332 24 6 0 1.629525 6.838643 9.745539 25 6 0 1.269685 7.315705 11.094924 26 6 0 1.086777 6.425022 12.166421 27 6 0 0.745621 6.894036 13.428338 28 6 0 0.581659 8.273359 13.639874 29 6 0 0.764184 9.173248 12.575413 30 6 0 1.104829 8.694031 11.318171 31 6 0 0.229252 8.761419 14.940137 32 1 0 5.480305 7.858932 0.504145 33 1 0 4.819471 5.043378 3.510485 34 1 0 1.143563 6.333746 3.135311 35 1 0 -0.279378 10.039136 1.559030 36 1 0 2.512617 8.915774 6.589229 37 1 0 1.611039 4.611793 9.978229 38 1 0 1.212854 5.357393 12.027533 39 1 0 0.607106 6.200116 14.249528 40 1 0 0.638038 10.237531 12.739181 41 1 0 1.246074 9.382769 10.494110 42 1 0 4.635799 8.595534 4.967449 43 1 0 4.950693 6.937358 5.537932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157610 0.000000 3 F 5.704254 5.463963 0.000000 4 O 2.823327 4.973799 4.264796 0.000000 5 H 2.820629 4.496451 4.603766 0.969197 0.000000 6 N 6.844012 5.781388 5.693309 4.232026 4.848394 7 N 6.534998 5.478930 3.689419 4.038235 4.714837 8 N 5.306059 5.533282 3.762894 2.876495 3.677446 9 N 2.616906 7.707453 4.766867 4.229292 4.275039 10 N 9.378863 14.722730 11.619154 11.770260 11.681230 11 C 7.286652 5.605550 4.940957 4.634483 5.251962 12 C 5.561777 5.710905 5.041940 3.065563 3.802518 13 C 4.264430 5.862559 3.014186 2.363469 3.221262 14 C 3.359111 4.935464 2.867304 1.419416 1.965810 15 C 4.590637 3.633768 2.376693 2.479561 2.556538 16 C 5.109481 2.356722 3.648059 2.807758 2.528147 17 C 6.401770 1.356241 4.108385 4.197754 3.862417 18 C 7.143213 2.381695 3.644189 5.091549 4.872179 19 C 6.788579 3.633682 2.380173 4.911008 4.882693 20 C 5.606749 4.084697 1.383040 3.786254 3.914104 21 C 2.829112 5.850948 2.890959 2.408526 2.699508 22 C 1.789706 6.719390 4.202364 2.886022 2.998366 23 C 1.696415 8.490954 6.637173 4.468229 4.398710 24 C 2.575630 8.622263 6.095038 4.931350 4.900662 25 C 4.010411 9.854016 7.098513 6.394678 6.340631 26 C 4.697537 10.933675 8.457563 7.343647 7.255234 27 C 6.079653 12.114714 9.473917 8.687030 8.591406 28 C 6.791677 12.326919 9.329135 9.182188 9.104933 29 C 6.342987 11.386303 8.119963 8.449444 8.401557 30 C 5.033030 10.125219 6.915869 7.063212 7.031287 31 C 8.218569 13.639884 10.575262 10.609786 10.525326 32 H 8.337664 5.911327 5.523087 5.652850 6.211950 33 H 4.987398 6.089126 5.628028 2.761401 3.488003 34 H 4.814241 2.563444 4.547002 2.460185 2.021195 35 H 8.140315 2.599174 4.554217 6.134364 5.853554 36 H 3.776437 6.126795 2.217273 3.386431 3.658271 37 H 2.427543 9.267672 7.705185 5.243115 5.129541 38 H 4.404522 10.966714 8.843674 7.186300 7.082889 39 H 6.761972 12.969180 10.499586 9.468064 9.355699 40 H 7.178419 11.742378 8.249889 9.080068 9.045783 41 H 4.991971 9.457084 5.976865 6.636826 6.638022 42 H 4.933210 6.252390 2.346138 3.314556 4.083153 43 H 3.883785 6.760009 3.897180 2.544496 3.487749 6 7 8 9 10 6 N 0.000000 7 N 2.270954 0.000000 8 N 2.198437 1.363855 0.000000 9 N 8.040940 6.974073 6.044499 0.000000 10 N 15.601338 14.413684 13.556114 7.627161 0.000000 11 C 1.364978 1.324040 2.093299 8.054801 15.577199 12 C 1.324155 2.218302 1.352234 6.811164 14.340308 13 C 3.612975 2.449552 1.449561 4.669854 12.123410 14 C 4.389113 3.429385 2.505969 3.796742 11.414293 15 C 4.561839 3.363380 2.991047 4.691528 12.132735 16 C 4.560223 3.911092 3.607588 5.631675 12.998794 17 C 5.287383 4.542372 4.603572 6.676869 13.796101 18 C 5.986054 4.766208 5.095853 6.926550 13.781184 19 C 5.956451 4.300478 4.657843 6.205999 12.998161 20 C 5.277457 3.567421 3.633449 5.091116 12.187528 21 C 5.812977 4.648910 3.793180 2.386087 9.960386 22 C 6.769672 5.874221 4.858896 1.345942 8.930360 23 C 8.481696 8.004380 6.820681 2.312087 7.791222 24 C 8.896060 8.058038 7.012197 1.343966 6.877084 25 C 10.319904 9.368285 8.377646 2.445887 5.401522 26 C 11.309435 10.531477 9.461215 3.728692 4.841891 27 C 12.631082 11.756736 10.731459 4.873884 3.516106 28 C 13.049840 11.948934 11.039631 5.079152 2.596660 29 C 12.209013 10.942745 10.132207 4.231837 3.518060 30 C 10.839140 9.619602 8.779826 2.844094 4.842458 31 C 14.455770 13.302774 12.424145 6.480382 1.163805 32 H 2.156266 2.102711 3.136038 9.012281 16.503180 33 H 2.152759 3.245211 2.138101 6.590243 14.021535 34 H 4.374466 4.264359 3.729187 5.831661 13.221939 35 H 6.818917 5.660211 6.103006 7.857399 14.465764 36 H 6.325818 4.810665 4.210320 2.560203 9.754680 37 H 9.194966 8.898761 7.664074 3.347416 7.724316 38 H 11.149567 10.586567 9.432052 4.086190 5.639711 39 H 13.421242 12.656666 11.583952 5.835803 3.498564 40 H 12.711687 11.291042 10.586122 4.869160 3.501064 41 H 10.257081 8.882610 8.148173 2.483915 5.658818 42 H 4.218832 2.508777 2.056966 4.778500 11.998910 43 H 3.990654 3.242330 2.081357 4.530551 11.806133 11 12 13 14 15 11 C 0.000000 12 C 2.097509 0.000000 13 C 3.486571 2.533644 0.000000 14 C 4.368547 3.300146 1.559413 0.000000 15 C 4.253712 3.831538 2.579115 1.572225 0.000000 16 C 4.426898 4.042445 3.616296 2.579142 1.401528 17 C 4.943935 5.054465 4.761699 3.851964 2.404433 18 C 5.341775 5.808677 5.144311 4.384444 2.812259 19 C 5.166655 5.638935 4.465592 3.875097 2.432323 20 C 4.618551 4.717219 3.186671 2.597931 1.398691 21 C 5.724079 4.673265 2.501006 1.485254 2.455283 22 C 6.870951 5.533775 3.563464 2.581069 3.655472 23 C 8.855677 7.183544 5.630263 4.760253 5.902467 24 C 9.062871 7.616893 5.677938 4.816626 5.815718 25 C 10.428359 9.043484 6.999026 6.188533 7.093952 26 C 11.532099 10.007407 8.120085 7.327128 8.307003 27 C 12.801222 11.332724 9.358155 8.589512 9.506186 28 C 13.076169 11.781836 9.621767 8.875618 9.661378 29 C 12.119823 10.981630 8.701766 7.967332 8.645815 30 C 10.775222 9.610790 7.358619 6.591248 7.312505 31 C 14.452066 13.191757 10.996724 10.272887 11.017968 32 H 1.081440 3.140860 4.474575 5.327825 5.010746 33 H 3.156880 1.079713 2.863820 3.405663 4.218638 34 H 4.565401 3.814068 3.852839 2.806134 2.181316 35 H 6.129455 6.765992 6.217670 5.469314 3.897328 36 H 6.011102 5.287402 2.909548 2.196727 2.686365 37 H 9.677279 7.897783 6.541843 5.707939 6.866896 38 H 11.498940 9.837799 8.163176 7.374061 8.444611 39 H 13.662380 12.111386 10.236412 9.475908 10.436732 40 H 12.514365 11.525370 9.154650 8.459378 9.015223 41 H 10.081428 9.078910 6.729407 5.981954 6.578322 42 H 3.758143 3.344072 1.087139 2.183174 2.840072 43 H 4.117775 2.778295 1.092258 2.161591 3.509679 16 17 18 19 20 16 C 0.000000 17 C 1.390137 0.000000 18 C 2.440553 1.398936 0.000000 19 C 2.801362 2.393776 1.386069 0.000000 20 C 2.398990 2.728493 2.380367 1.370089 0.000000 21 C 3.577367 4.713023 5.020143 4.303108 3.023248 22 C 4.542264 5.716885 6.142337 5.531738 4.326612 23 C 6.510284 7.709555 8.311788 7.858282 6.714351 24 C 6.613094 7.704640 8.077674 7.457938 6.354555 25 C 7.922620 8.926078 9.179790 8.498077 7.471244 26 C 9.047648 10.087848 10.434795 9.821727 8.785993 27 C 10.276899 11.255005 11.511799 10.854182 9.874098 28 C 10.518046 11.395180 11.482235 10.731120 9.832229 29 C 9.573521 10.386269 10.359250 9.537946 8.681256 30 C 8.244691 9.113948 9.154570 8.352283 7.427873 31 C 11.880830 12.710532 12.736685 11.965539 11.118614 32 H 5.087534 5.351689 5.605825 5.501074 5.184758 33 H 4.363784 5.517928 6.418980 6.299557 5.293172 34 H 1.082570 2.132996 3.405441 3.882565 3.400328 35 H 3.405604 2.143690 1.089223 2.179426 3.386017 36 H 3.964275 4.879915 4.878039 3.927145 2.710360 37 H 7.372653 8.578898 9.258650 8.873910 7.744021 38 H 9.090096 10.198203 10.682144 10.157618 9.079893 39 H 11.156770 12.159370 12.476565 11.861176 10.869692 40 H 9.987597 10.703104 10.536679 9.651595 8.885749 41 H 7.580727 8.381319 8.308732 7.434111 6.549354 42 H 4.075330 5.032085 5.117547 4.193118 2.941099 43 H 4.482909 5.720669 6.185497 5.512282 4.196542 21 22 23 24 25 21 C 0.000000 22 C 1.383375 0.000000 23 C 3.809182 2.440851 0.000000 24 C 3.542642 2.237023 1.406588 0.000000 25 C 4.823468 3.621748 2.561109 1.475775 0.000000 26 C 6.045852 4.750814 3.027594 2.515218 1.405303 27 C 7.247068 6.011141 4.415579 3.787791 2.428429 28 C 7.443983 6.358673 5.233929 4.280453 2.804862 29 C 6.495257 5.571236 4.985054 3.769268 2.428548 30 C 5.126138 4.184019 3.807953 2.488160 1.405987 31 C 8.826797 7.775692 6.641290 5.713289 4.237717 32 H 6.657963 7.857636 9.899999 10.063442 11.410041 33 H 4.675790 5.288143 6.623479 7.230120 8.676875 34 H 3.900530 4.642398 6.316519 6.647270 8.020947 35 H 6.056676 7.140264 9.261165 8.994776 10.037428 36 H 1.084038 2.088678 4.473837 3.880287 4.940283 37 H 4.855838 3.503479 1.080738 2.239050 2.945279 38 H 6.229229 4.865816 2.720070 2.752310 2.169787 39 H 8.181360 6.898943 5.067223 4.662507 3.411022 40 H 6.974698 6.211329 5.930185 4.636526 3.411690 41 H 4.497774 3.796391 4.084714 2.679546 2.152739 42 H 2.706143 3.891594 6.106048 5.912233 7.107365 43 H 2.760346 3.459134 5.191939 5.361331 6.676311 26 27 28 29 30 26 C 0.000000 27 C 1.388812 0.000000 28 C 2.417139 1.405049 0.000000 29 C 2.797157 2.433646 1.405771 0.000000 30 C 2.422448 2.796751 2.416811 1.387929 0.000000 31 C 3.726607 2.457497 1.432856 2.459201 3.726904 32 H 12.544635 13.797936 14.025543 13.026310 11.695526 33 H 9.527180 10.880487 11.445363 10.755190 9.385403 34 H 9.031749 10.315943 10.696900 9.865203 8.516551 35 H 11.289152 12.321637 12.239532 11.099526 9.948174 36 H 6.272315 7.347321 7.338453 6.241612 4.939021 37 H 2.889781 4.226208 5.279615 5.316898 4.326240 38 H 1.083982 2.131158 3.391299 3.881009 3.412919 39 H 2.149419 1.084004 2.161172 3.415676 3.880746 40 H 3.881320 3.415475 2.161573 1.084173 2.149315 41 H 3.401509 3.879940 3.401186 2.146611 1.083229 42 H 8.314558 9.466532 9.578664 8.555950 7.266988 43 H 7.689552 8.941086 9.301335 8.488358 7.161546 31 32 33 34 35 31 C 0.000000 32 H 15.387849 0.000000 33 H 12.865880 4.171586 0.000000 34 H 12.086499 5.296845 3.913834 0.000000 35 H 13.451590 6.248202 7.400273 4.270755 0.000000 36 H 8.658825 6.852177 5.458543 4.524459 5.861747 37 H 6.614322 10.736545 7.232704 7.071716 10.193755 38 H 4.586734 12.540228 9.254534 8.945930 11.564386 39 H 2.679550 14.677714 11.593494 11.127958 13.288065 40 H 2.681458 13.371664 11.385624 10.379278 11.219483 41 H 4.602951 10.956742 8.964959 7.966114 9.088095 42 H 10.904113 4.601832 3.843733 4.546221 6.153070 43 H 10.678046 5.144784 2.777574 4.542155 7.266797 36 37 38 39 40 36 H 0.000000 37 H 5.551794 0.000000 38 H 6.627716 2.216781 0.000000 39 H 8.347811 4.666331 2.452422 0.000000 40 H 6.563764 6.341807 4.965139 4.310780 0.000000 41 H 4.131624 4.812644 4.307684 4.963942 2.478037 42 H 2.690841 7.080062 8.488044 10.398335 8.892585 43 H 3.311129 6.023104 7.653931 9.762284 9.019320 41 42 43 41 H 0.000000 42 H 6.531000 0.000000 43 H 6.653416 1.781616 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098986 0.0578064 0.0546272 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5795286895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000776 -0.000431 0.000258 Rot= 1.000000 0.000007 -0.000002 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1795 1294. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1719 222. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906351 A.U. after 7 cycles NFock= 7 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 -0.000003244 -0.000000612 -0.000004376 2 9 -0.000001554 0.000000918 0.000000536 3 9 0.000002574 0.000004827 0.000001528 4 8 -0.000006716 0.000004796 -0.000002517 5 1 0.000006115 0.000001370 0.000002118 6 7 0.000004784 0.000003064 0.000005432 7 7 0.000013292 -0.000002107 0.000003141 8 7 -0.000009155 0.000000314 0.000002097 9 7 -0.000002478 -0.000001921 -0.000002906 10 7 0.000002245 0.000000550 0.000004920 11 6 -0.000012499 -0.000001416 -0.000010247 12 6 0.000001044 -0.000003242 -0.000002626 13 6 0.000002414 -0.000003047 -0.000003107 14 6 0.000007286 -0.000006843 0.000003202 15 6 -0.000006327 0.000007241 -0.000007274 16 6 -0.000001180 0.000000164 0.000000295 17 6 0.000000950 -0.000005613 0.000000066 18 6 -0.000000592 0.000009943 0.000000782 19 6 0.000003529 -0.000002769 0.000002271 20 6 -0.000006469 -0.000002338 -0.000002281 21 6 -0.000003481 0.000003764 0.000003418 22 6 0.000000894 0.000001467 -0.000000318 23 6 0.000003013 0.000002612 0.000008575 24 6 -0.000001086 -0.000005182 -0.000005610 25 6 -0.000000001 -0.000002142 0.000001951 26 6 -0.000001507 -0.000001852 0.000000834 27 6 0.000001039 -0.000004742 0.000001903 28 6 0.000001165 0.000001901 0.000004739 29 6 0.000001410 0.000001290 -0.000001364 30 6 0.000002741 0.000002511 0.000002388 31 6 0.000000188 -0.000002934 -0.000008067 32 1 -0.000001009 0.000000539 0.000000645 33 1 -0.000000745 0.000001299 -0.000001372 34 1 0.000000919 0.000002226 0.000003012 35 1 0.000001476 0.000000244 0.000001537 36 1 0.000001204 -0.000002597 -0.000000855 37 1 0.000001253 0.000001049 -0.000001624 38 1 -0.000001616 0.000002511 0.000000789 39 1 0.000000694 0.000000562 -0.000001208 40 1 0.000001952 -0.000001555 0.000000054 41 1 0.000000746 -0.000001124 0.000000999 42 1 -0.000001058 -0.000004027 -0.000000112 43 1 -0.000002208 0.000000897 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013292 RMS 0.000003725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009989 RMS 0.000002198 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= -1.27D-08 DEPred=-1.04D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.77D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00130 0.00237 0.00818 0.00928 0.01087 Eigenvalues --- 0.01190 0.01462 0.01496 0.01620 0.01729 Eigenvalues --- 0.01743 0.01761 0.01942 0.02015 0.02018 Eigenvalues --- 0.02030 0.02082 0.02086 0.02106 0.02127 Eigenvalues --- 0.02129 0.02147 0.02159 0.02165 0.02203 Eigenvalues --- 0.02237 0.02246 0.02319 0.02333 0.02409 Eigenvalues --- 0.02448 0.02452 0.03045 0.03618 0.04421 Eigenvalues --- 0.05500 0.05855 0.06529 0.07019 0.07675 Eigenvalues --- 0.07952 0.08216 0.09425 0.12420 0.12986 Eigenvalues --- 0.15777 0.15809 0.15969 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16079 0.16281 Eigenvalues --- 0.16492 0.17767 0.20238 0.21418 0.22032 Eigenvalues --- 0.22488 0.22996 0.23193 0.23623 0.23769 Eigenvalues --- 0.23892 0.24046 0.24427 0.24843 0.24945 Eigenvalues --- 0.25006 0.25055 0.25195 0.25774 0.26095 Eigenvalues --- 0.26507 0.27455 0.31104 0.32911 0.33679 Eigenvalues --- 0.34386 0.34736 0.35002 0.35104 0.35302 Eigenvalues --- 0.35372 0.35394 0.35523 0.35570 0.35735 Eigenvalues --- 0.35892 0.35968 0.36211 0.38004 0.38760 Eigenvalues --- 0.39112 0.39673 0.40980 0.41194 0.41910 Eigenvalues --- 0.42583 0.43839 0.44456 0.44757 0.45315 Eigenvalues --- 0.45564 0.45889 0.46125 0.46320 0.47781 Eigenvalues --- 0.48340 0.49663 0.50563 0.50703 0.52382 Eigenvalues --- 0.52513 0.53217 0.54568 0.54841 0.58758 Eigenvalues --- 0.60612 0.64899 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.42595460D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00154160 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 3 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 3.38205 0.00000 -0.00008 -0.00000 -0.00008 3.38197 R2 3.20576 0.00000 0.00004 -0.00002 0.00002 3.20578 R3 2.56292 0.00000 0.00000 0.00001 0.00001 2.56293 R4 2.61357 0.00000 -0.00009 0.00001 -0.00008 2.61349 R5 1.83152 -0.00001 0.00005 -0.00002 0.00002 1.83154 R6 2.68231 -0.00001 -0.00006 0.00000 -0.00006 2.68225 R7 2.57944 -0.00000 -0.00002 0.00001 -0.00002 2.57942 R8 2.50229 -0.00000 0.00001 0.00001 0.00002 2.50231 R9 2.57731 0.00000 -0.00002 0.00001 -0.00001 2.57730 R10 2.50207 0.00000 0.00001 -0.00000 0.00001 2.50208 R11 2.55535 0.00000 -0.00000 -0.00001 -0.00001 2.55534 R12 2.73927 -0.00000 0.00001 0.00000 0.00001 2.73929 R13 2.54346 -0.00000 -0.00000 0.00000 -0.00000 2.54346 R14 2.53973 0.00000 0.00001 0.00000 0.00001 2.53974 R15 2.19927 0.00000 -0.00001 0.00000 -0.00001 2.19926 R16 2.04363 -0.00000 0.00000 0.00000 0.00000 2.04363 R17 2.04036 -0.00000 0.00001 -0.00000 0.00000 2.04037 R18 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R19 2.05440 -0.00000 0.00001 -0.00001 0.00000 2.05440 R20 2.06407 -0.00000 0.00002 -0.00001 0.00001 2.06408 R21 2.97107 0.00001 0.00010 -0.00002 0.00008 2.97115 R22 2.80672 0.00000 -0.00005 0.00001 -0.00004 2.80668 R23 2.64850 -0.00000 0.00003 -0.00001 0.00002 2.64853 R24 2.64314 -0.00000 -0.00002 0.00001 -0.00001 2.64313 R25 2.62698 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04576 -0.00000 0.00001 -0.00000 0.00001 2.04577 R27 2.64361 0.00001 -0.00002 0.00000 -0.00001 2.64359 R28 2.61929 -0.00000 -0.00002 0.00001 -0.00001 2.61928 R29 2.05833 -0.00000 0.00001 -0.00000 0.00000 2.05834 R30 2.58909 -0.00000 0.00005 -0.00000 0.00005 2.58914 R31 2.61420 0.00000 0.00003 -0.00000 0.00003 2.61423 R32 2.04853 -0.00000 0.00001 -0.00000 0.00001 2.04854 R33 2.65807 -0.00000 0.00001 -0.00000 0.00001 2.65808 R34 2.04230 -0.00000 0.00001 -0.00000 0.00001 2.04230 R35 2.78881 0.00001 -0.00000 0.00000 -0.00000 2.78881 R36 2.65564 0.00000 0.00001 -0.00000 0.00001 2.65565 R37 2.65693 0.00000 0.00001 -0.00001 0.00000 2.65693 R38 2.62447 -0.00000 -0.00002 0.00001 -0.00001 2.62446 R39 2.04843 -0.00000 0.00001 -0.00001 -0.00000 2.04843 R40 2.65516 0.00000 -0.00000 -0.00000 -0.00001 2.65515 R41 2.04847 -0.00000 0.00002 -0.00001 0.00001 2.04848 R42 2.65652 0.00000 -0.00001 0.00000 -0.00001 2.65651 R43 2.70771 -0.00000 0.00002 -0.00001 0.00002 2.70772 R44 2.62281 -0.00000 -0.00000 0.00000 0.00000 2.62281 R45 2.04879 -0.00000 0.00001 -0.00001 0.00001 2.04880 R46 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55052 0.00000 0.00001 0.00000 0.00002 1.55054 A2 1.90801 0.00000 0.00002 -0.00001 0.00001 1.90802 A3 1.78913 0.00000 -0.00003 0.00002 -0.00001 1.78912 A4 1.78528 0.00000 -0.00004 0.00002 -0.00001 1.78527 A5 1.91142 -0.00000 0.00002 -0.00001 0.00001 1.91143 A6 2.11259 0.00000 0.00002 0.00001 0.00003 2.11262 A7 2.25887 0.00000 -0.00004 -0.00000 -0.00004 2.25883 A8 1.96409 0.00000 0.00000 0.00000 0.00000 1.96410 A9 2.01122 -0.00000 0.00004 -0.00003 0.00001 2.01124 A10 2.15034 0.00000 -0.00003 0.00002 -0.00001 2.15033 A11 2.12160 0.00000 -0.00001 0.00001 -0.00000 2.12160 A12 1.92771 -0.00000 0.00000 -0.00001 -0.00000 1.92771 A13 2.21410 0.00000 -0.00006 0.00002 -0.00004 2.21406 A14 2.14137 -0.00000 0.00006 -0.00001 0.00004 2.14141 A15 1.96752 0.00000 -0.00001 0.00001 0.00000 1.96752 A16 1.87632 -0.00000 0.00004 -0.00001 0.00003 1.87634 A17 1.90470 -0.00000 -0.00006 0.00000 -0.00005 1.90464 A18 1.91765 -0.00000 0.00001 0.00000 0.00001 1.91766 A19 1.88341 -0.00000 -0.00000 0.00000 -0.00000 1.88341 A20 1.91404 0.00000 0.00003 -0.00002 0.00002 1.91406 A21 1.83112 -0.00000 0.00009 -0.00004 0.00005 1.83118 A22 1.95226 -0.00000 0.00002 -0.00001 0.00001 1.95227 A23 1.95497 -0.00000 0.00005 -0.00003 0.00003 1.95500 A24 1.93533 0.00000 -0.00002 0.00004 0.00001 1.93535 A25 1.92744 0.00000 0.00001 0.00003 0.00005 1.92749 A26 1.86416 -0.00000 -0.00015 0.00000 -0.00015 1.86401 A27 2.09762 -0.00001 -0.00001 -0.00001 -0.00002 2.09760 A28 2.12672 0.00001 -0.00003 0.00003 -0.00001 2.12672 A29 2.05773 0.00000 0.00004 -0.00002 0.00003 2.05776 A30 2.07560 0.00000 -0.00005 0.00002 -0.00003 2.07556 A31 2.13470 -0.00000 0.00011 -0.00001 0.00009 2.13479 A32 2.07164 0.00000 -0.00006 -0.00001 -0.00007 2.07158 A33 2.06310 0.00000 -0.00001 0.00000 -0.00001 2.06309 A34 2.08795 0.00000 -0.00003 0.00002 -0.00002 2.08793 A35 2.13104 -0.00000 0.00004 -0.00002 0.00002 2.13106 A36 2.06866 -0.00000 -0.00001 0.00001 0.00000 2.06866 A37 2.06741 0.00000 0.00005 -0.00002 0.00002 2.06743 A38 2.14588 0.00000 -0.00004 0.00001 -0.00003 2.14584 A39 2.08493 0.00000 0.00002 -0.00002 -0.00000 2.08492 A40 2.04875 0.00000 0.00003 -0.00001 0.00002 2.04877 A41 2.08843 -0.00000 0.00001 -0.00001 0.00000 2.08843 A42 2.14529 -0.00000 -0.00004 0.00002 -0.00002 2.14527 A43 2.23781 -0.00000 0.00001 0.00000 0.00001 2.23783 A44 2.03597 0.00000 0.00003 -0.00001 0.00002 2.03599 A45 2.00940 0.00000 -0.00004 0.00001 -0.00004 2.00936 A46 1.96124 -0.00000 0.00002 -0.00001 0.00001 1.96125 A47 2.19328 -0.00000 0.00001 0.00001 0.00001 2.19330 A48 2.12765 0.00000 -0.00003 0.00001 -0.00002 2.12762 A49 1.95247 -0.00000 -0.00002 0.00001 -0.00002 1.95245 A50 2.09874 -0.00000 -0.00002 -0.00002 -0.00004 2.09870 A51 2.23196 0.00000 0.00004 0.00001 0.00005 2.23201 A52 1.99641 0.00000 -0.00001 -0.00001 -0.00002 1.99639 A53 2.09871 0.00000 -0.00004 -0.00000 -0.00004 2.09867 A54 2.18803 -0.00000 0.00004 0.00001 0.00005 2.18808 A55 2.12236 0.00000 0.00000 0.00001 0.00002 2.12238 A56 2.08366 -0.00000 0.00001 -0.00001 0.00000 2.08367 A57 2.07716 -0.00000 -0.00002 -0.00000 -0.00002 2.07714 A58 2.10683 0.00000 0.00001 0.00000 0.00001 2.10685 A59 2.10762 0.00000 0.00000 0.00001 0.00001 2.10763 A60 2.06872 -0.00000 -0.00001 -0.00001 -0.00002 2.06870 A61 2.09092 -0.00000 0.00001 -0.00000 0.00000 2.09093 A62 2.09849 0.00000 -0.00000 0.00000 -0.00000 2.09849 A63 2.09377 0.00000 -0.00000 0.00000 -0.00000 2.09377 A64 2.09355 0.00000 -0.00001 -0.00000 -0.00001 2.09354 A65 2.09406 -0.00000 0.00001 -0.00000 0.00001 2.09407 A66 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A67 2.09065 0.00000 0.00001 -0.00000 0.00001 2.09066 A68 2.09314 0.00000 -0.00001 0.00000 -0.00001 2.09313 A69 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A70 2.10725 0.00000 -0.00000 0.00001 0.00000 2.10726 A71 2.07971 -0.00000 0.00001 -0.00000 0.00000 2.07971 A72 2.09622 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A73 3.14156 -0.00000 0.00003 -0.00002 0.00001 3.14156 A74 3.14136 0.00000 -0.00010 -0.00001 -0.00011 3.14125 D1 -0.00641 -0.00000 0.00016 -0.00033 -0.00016 -0.00657 D2 3.08718 -0.00000 0.00015 -0.00020 -0.00006 3.08712 D3 0.00098 0.00000 -0.00013 0.00035 0.00022 0.00121 D4 3.13634 0.00000 0.00013 0.00014 0.00027 3.13661 D5 -2.91102 -0.00000 0.00025 0.00015 0.00040 -2.91062 D6 -0.81157 0.00000 0.00029 0.00017 0.00046 -0.81112 D7 1.28077 -0.00000 0.00014 0.00015 0.00029 1.28106 D8 0.00217 0.00001 -0.00020 0.00038 0.00018 0.00235 D9 3.13656 -0.00000 0.00004 -0.00008 -0.00003 3.13652 D10 -0.00413 -0.00000 0.00003 -0.00010 -0.00006 -0.00419 D11 3.13723 -0.00000 0.00006 -0.00012 -0.00006 3.13716 D12 -0.00320 0.00001 -0.00024 0.00040 0.00016 -0.00304 D13 -3.12077 0.00000 -0.00006 0.00029 0.00023 -3.12054 D14 0.00062 -0.00001 0.00027 -0.00049 -0.00021 0.00041 D15 -3.13390 -0.00000 0.00004 -0.00004 -0.00000 -3.13390 D16 0.00486 -0.00000 0.00013 -0.00019 -0.00006 0.00480 D17 -3.13651 -0.00000 0.00010 -0.00017 -0.00006 -3.13657 D18 3.11981 -0.00000 -0.00007 -0.00008 -0.00014 3.11967 D19 -0.02156 -0.00000 -0.00009 -0.00005 -0.00014 -0.02170 D20 1.79098 0.00000 -0.00036 -0.00001 -0.00037 1.79061 D21 -0.32503 0.00000 -0.00039 -0.00002 -0.00041 -0.32543 D22 -2.39981 0.00000 -0.00042 0.00000 -0.00041 -2.40022 D23 -1.32130 -0.00000 -0.00014 -0.00014 -0.00028 -1.32158 D24 2.84588 -0.00000 -0.00017 -0.00015 -0.00032 2.84556 D25 0.77109 -0.00000 -0.00020 -0.00013 -0.00032 0.77077 D26 0.01030 0.00000 -0.00015 0.00020 0.00005 0.01035 D27 -3.08536 0.00000 -0.00014 0.00009 -0.00005 -3.08541 D28 -0.00975 0.00000 0.00005 0.00007 0.00012 -0.00962 D29 3.14050 -0.00000 0.00004 -0.00005 -0.00001 3.14049 D30 1.12869 0.00000 -0.00010 0.00011 0.00001 1.12870 D31 -0.98195 0.00000 -0.00017 0.00012 -0.00005 -0.98200 D32 -3.04484 -0.00000 0.00003 0.00007 0.00010 -3.04474 D33 -3.06218 0.00000 -0.00005 0.00011 0.00005 -3.06212 D34 1.11037 0.00000 -0.00012 0.00012 -0.00000 1.11037 D35 -0.95252 -0.00000 0.00007 0.00007 0.00014 -0.95238 D36 -0.97594 -0.00000 -0.00002 0.00009 0.00008 -0.97586 D37 -3.08658 0.00000 -0.00008 0.00011 0.00002 -3.08656 D38 1.13371 -0.00000 0.00011 0.00006 0.00017 1.13388 D39 -0.03960 0.00000 0.00001 0.00001 0.00002 -0.03958 D40 -3.12941 -0.00000 -0.00004 0.00000 -0.00004 -3.12944 D41 1.99785 -0.00000 0.00013 -0.00002 0.00011 1.99795 D42 -1.09196 -0.00000 0.00007 -0.00003 0.00005 -1.09191 D43 -2.18442 0.00000 0.00003 0.00005 0.00008 -2.18434 D44 1.00896 0.00000 -0.00002 0.00004 0.00002 1.00898 D45 0.12460 -0.00000 -0.00038 -0.00021 -0.00059 0.12401 D46 -3.01621 -0.00000 -0.00020 -0.00017 -0.00036 -3.01657 D47 -1.90950 0.00000 -0.00054 -0.00017 -0.00070 -1.91020 D48 1.23289 0.00000 -0.00035 -0.00012 -0.00048 1.23241 D49 2.26772 -0.00000 -0.00042 -0.00023 -0.00065 2.26707 D50 -0.87308 -0.00000 -0.00024 -0.00019 -0.00043 -0.87351 D51 -3.11132 0.00000 -0.00005 -0.00002 -0.00006 -3.11138 D52 -0.02417 0.00000 -0.00021 0.00002 -0.00019 -0.02436 D53 -0.01950 0.00000 0.00000 -0.00001 -0.00000 -0.01951 D54 3.06765 0.00000 -0.00016 0.00003 -0.00013 3.06751 D55 0.05111 0.00000 0.00001 0.00009 0.00011 0.05122 D56 -3.13130 -0.00000 0.00012 0.00001 0.00013 -3.13117 D57 -3.03983 0.00000 -0.00004 0.00008 0.00005 -3.03978 D58 0.06095 -0.00000 0.00007 -0.00000 0.00007 0.06102 D59 -3.13960 0.00000 0.00004 -0.00004 -0.00000 -3.13960 D60 -0.04865 -0.00000 -0.00005 0.00000 -0.00005 -0.04870 D61 0.05445 0.00000 0.00020 -0.00008 0.00012 0.05457 D62 -3.13779 -0.00000 0.00010 -0.00003 0.00007 -3.13772 D63 -3.11587 -0.00000 -0.00007 0.00006 -0.00001 -3.11587 D64 0.07770 -0.00000 0.00004 0.00004 0.00007 0.07777 D65 0.07707 -0.00000 0.00003 0.00001 0.00004 0.07712 D66 -3.01255 -0.00000 0.00013 -0.00001 0.00012 -3.01243 D67 -0.03576 -0.00000 0.00005 -0.00002 0.00002 -0.03573 D68 3.05138 -0.00000 -0.00006 0.00000 -0.00006 3.05132 D69 3.06698 -0.00000 0.00001 -0.00007 -0.00006 3.06692 D70 -0.03290 0.00000 -0.00010 0.00002 -0.00008 -0.03298 D71 0.06593 -0.00000 0.00039 -0.00009 0.00030 0.06622 D72 -3.12796 0.00000 0.00037 0.00004 0.00041 -3.12755 D73 -3.07645 -0.00000 0.00021 -0.00013 0.00008 -3.07637 D74 0.01285 0.00000 0.00019 0.00000 0.00019 0.01304 D75 0.00469 -0.00000 0.00008 -0.00033 -0.00025 0.00444 D76 3.13712 -0.00000 0.00009 -0.00020 -0.00011 3.13701 D77 -3.13008 -0.00000 -0.00020 -0.00009 -0.00030 -3.13038 D78 0.00235 -0.00000 -0.00020 0.00004 -0.00016 0.00219 D79 -3.08836 -0.00000 -0.00158 -0.00043 -0.00201 -3.09038 D80 0.05329 -0.00000 -0.00152 -0.00043 -0.00195 0.05134 D81 0.06290 -0.00000 -0.00159 -0.00057 -0.00216 0.06074 D82 -3.07864 -0.00000 -0.00152 -0.00057 -0.00209 -3.08073 D83 -3.13933 -0.00000 0.00001 -0.00001 -0.00000 -3.13933 D84 0.00681 -0.00000 -0.00012 -0.00005 -0.00016 0.00664 D85 0.00221 -0.00000 -0.00006 -0.00001 -0.00007 0.00214 D86 -3.13484 -0.00000 -0.00018 -0.00005 -0.00023 -3.13507 D87 3.13951 0.00000 -0.00001 0.00001 -0.00000 3.13951 D88 -0.00096 0.00000 -0.00002 0.00001 -0.00001 -0.00097 D89 -0.00203 0.00000 0.00005 0.00001 0.00006 -0.00196 D90 3.14069 0.00000 0.00004 0.00001 0.00005 3.14074 D91 -0.00077 0.00000 0.00002 0.00000 0.00003 -0.00075 D92 -3.14084 -0.00000 -0.00001 -0.00001 -0.00002 -3.14086 D93 3.13638 0.00000 0.00015 0.00004 0.00019 3.13656 D94 -0.00369 0.00000 0.00011 0.00003 0.00014 -0.00355 D95 -0.00087 -0.00000 0.00001 0.00001 0.00002 -0.00086 D96 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 3.13920 0.00000 0.00005 0.00002 0.00007 3.13926 D98 -0.00190 0.00000 0.00004 0.00001 0.00004 -0.00186 D99 0.00105 0.00000 -0.00002 -0.00001 -0.00002 0.00103 D100 -3.14108 0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D101 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 D103 0.00041 -0.00000 -0.00002 -0.00000 -0.00002 0.00039 D104 3.14087 -0.00000 -0.00000 -0.00000 -0.00001 3.14086 D105 -3.14064 -0.00000 -0.00002 -0.00001 -0.00003 -3.14067 D106 -0.00018 -0.00000 -0.00001 -0.00001 -0.00002 -0.00020 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.009232 0.000006 NO RMS Displacement 0.001542 0.000004 NO Predicted change in Energy=-1.712981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176161 5.331334 7.729673 2 9 0 -0.352616 7.446536 1.377481 3 9 0 2.908786 10.175563 4.808251 4 8 0 2.678029 5.922036 5.014818 5 1 0 1.729232 5.728579 4.973284 6 7 0 5.251593 6.052622 1.657741 7 7 0 4.961010 8.132126 2.522891 8 7 0 4.759310 7.180896 3.479219 9 7 0 1.858229 7.717849 8.755105 10 7 0 -0.058210 9.158229 15.995667 11 6 0 5.251976 7.402730 1.456863 12 6 0 4.934335 5.953461 2.939507 13 6 0 4.384126 7.547271 4.830608 14 6 0 2.867245 7.325105 5.116044 15 6 0 1.981266 8.111327 4.082160 16 6 0 1.172095 7.414727 3.174247 17 6 0 0.427200 8.135121 2.247619 18 6 0 0.415201 9.533880 2.229454 19 6 0 1.244091 10.214391 3.107532 20 6 0 2.015155 9.506676 3.991731 21 6 0 2.512422 7.838899 6.463648 22 6 0 2.175189 7.115829 7.593784 23 6 0 1.755392 5.490133 9.365399 24 6 0 1.629775 6.838555 9.745518 25 6 0 1.269647 7.315717 11.094790 26 6 0 1.084143 6.424941 12.165767 27 6 0 0.742763 6.894061 13.427578 28 6 0 0.581155 8.273593 13.639548 29 6 0 0.766232 9.173570 12.575610 30 6 0 1.107084 8.694248 11.318462 31 6 0 0.228519 8.761774 14.939711 32 1 0 5.478598 7.859525 0.503187 33 1 0 4.821135 5.043892 3.510169 34 1 0 1.143868 6.333202 3.135863 35 1 0 -0.280917 10.038267 1.560557 36 1 0 2.513651 8.915618 6.589421 37 1 0 1.611674 4.611675 9.978308 38 1 0 1.208199 5.357121 12.026528 39 1 0 0.602220 6.200052 14.248354 40 1 0 0.641893 10.238018 12.739706 41 1 0 1.250281 9.383070 10.494810 42 1 0 4.636147 8.595958 4.967053 43 1 0 4.951714 6.937823 5.537330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156754 0.000000 3 F 5.704209 5.463928 0.000000 4 O 2.823338 4.973844 4.264787 0.000000 5 H 2.820501 4.496139 4.603721 0.969210 0.000000 6 N 6.844479 5.781755 5.693250 4.232050 4.848181 7 N 6.535319 5.478743 3.689191 4.038093 4.714431 8 N 5.306590 5.533502 3.762817 2.876546 3.677339 9 N 2.616877 7.706542 4.766727 4.229275 4.275045 10 N 9.378923 14.721003 11.618791 11.770259 11.681198 11 C 7.286938 5.605325 4.940743 4.634296 5.251450 12 C 5.562397 5.711484 5.041944 3.065749 3.802566 13 C 4.264982 5.862675 3.014141 2.363491 3.221252 14 C 3.359133 4.935494 2.867329 1.419384 1.965795 15 C 4.590283 3.633764 2.376672 2.479582 2.556387 16 C 5.108873 2.356718 3.648051 2.807786 2.527851 17 C 6.401015 1.356246 4.108346 4.197781 3.862121 18 C 7.142463 2.381681 3.644162 5.091567 4.871919 19 C 6.788018 3.633672 2.380160 4.911031 4.882510 20 C 5.606390 4.084705 1.383000 3.786258 3.913977 21 C 2.829094 5.850767 2.890924 2.408505 2.699633 22 C 1.789662 6.718749 4.202301 2.886011 2.998393 23 C 1.696427 8.489879 6.637105 4.468261 4.398660 24 C 2.575633 8.621111 6.094924 4.931365 4.900628 25 C 4.010431 9.852662 7.098314 6.394681 6.340588 26 C 4.697597 10.931379 8.457514 7.343669 7.254852 27 C 6.079710 12.112387 9.473791 8.687038 8.591074 28 C 6.791727 12.325349 9.328835 9.182193 9.104905 29 C 6.343011 11.385629 8.119507 8.449439 8.401827 30 C 5.033043 10.124752 6.915437 7.063211 7.031610 31 C 8.218631 13.638242 10.574929 10.609794 10.525307 32 H 8.337861 5.910837 5.522820 5.652597 6.211315 33 H 4.988258 6.090054 5.628156 2.761885 3.488462 34 H 4.813778 2.563373 4.547037 2.460321 2.020974 35 H 8.139438 2.599178 4.554182 6.134382 5.853274 36 H 3.776396 6.126827 2.217242 3.386432 3.658473 37 H 2.427533 9.266558 7.705118 5.243128 5.129480 38 H 4.404609 10.963758 8.843806 7.186349 7.082211 39 H 6.762038 12.966295 10.499547 9.468076 9.355178 40 H 7.178438 11.742299 8.249284 9.080058 9.046251 41 H 4.991975 9.457544 5.976257 6.636832 6.638671 42 H 4.933698 6.252516 2.346092 3.314569 4.083143 43 H 3.884697 6.760107 3.897188 2.544501 3.487809 6 7 8 9 10 6 N 0.000000 7 N 2.270960 0.000000 8 N 2.198437 1.363849 0.000000 9 N 8.041174 6.974193 6.044796 0.000000 10 N 15.601760 14.413922 13.556541 7.627134 0.000000 11 C 1.364970 1.324045 2.093287 8.054884 15.577441 12 C 1.324163 2.218302 1.352228 6.811511 14.340829 13 C 3.612971 2.449573 1.449567 4.670218 12.123864 14 C 4.389099 3.429225 2.505973 3.796726 11.414238 15 C 4.561919 3.363128 2.991114 4.691096 12.132070 16 C 4.560419 3.910857 3.607741 5.631043 12.997779 17 C 5.287676 4.542160 4.603755 6.676027 13.794607 18 C 5.986376 4.766068 5.096050 6.925635 13.779472 19 C 5.956701 4.300363 4.658005 6.205238 12.996749 20 C 5.277549 3.567203 3.633497 5.090606 12.186662 21 C 5.812966 4.648777 3.793190 2.386085 9.960330 22 C 6.769880 5.874319 4.859173 1.345941 8.930347 23 C 8.482205 8.004750 6.821240 2.312088 7.791312 24 C 8.896481 8.058336 7.012680 1.343974 6.877103 25 C 10.320329 9.368571 8.378117 2.445866 5.401542 26 C 11.310388 10.532314 9.462264 3.728731 4.841897 27 C 12.631969 11.757492 10.732417 4.873899 3.516119 28 C 13.050264 11.949192 11.040074 5.079128 2.596665 29 C 12.208957 10.942483 10.132115 4.231765 3.518058 30 C 10.839034 9.619293 8.779676 2.844006 4.842462 31 C 14.456193 13.303020 12.424577 6.480362 1.163801 32 H 2.156252 2.102716 3.136029 9.012286 16.503327 33 H 2.152747 3.245223 2.138122 6.590767 14.022248 34 H 4.374582 4.264087 3.729329 5.831247 13.221208 35 H 6.819346 5.660147 6.103255 7.856324 14.463626 36 H 6.325704 4.810415 4.210178 2.560160 9.754527 37 H 9.195498 8.899150 7.664637 3.347436 7.724524 38 H 11.150987 10.587888 9.433612 4.086292 5.639706 39 H 13.422441 12.657742 11.585237 5.835841 3.498584 40 H 12.711287 11.290388 10.585639 4.869063 3.501052 41 H 10.256519 8.881772 8.147477 2.483775 5.658810 42 H 4.218871 2.508904 2.056993 4.778834 11.999311 43 H 3.990579 3.242421 2.081328 4.531244 11.807047 11 12 13 14 15 11 C 0.000000 12 C 2.097500 0.000000 13 C 3.486575 2.533619 0.000000 14 C 4.368361 3.300240 1.559410 0.000000 15 C 4.253450 3.831796 2.579161 1.572267 0.000000 16 C 4.426621 4.042877 3.616386 2.579175 1.401540 17 C 4.943699 5.054960 4.761792 3.851988 2.404418 18 C 5.341637 5.809144 5.144413 4.384474 2.812247 19 C 5.166555 5.639296 4.465685 3.875143 2.432325 20 C 4.618349 4.717427 3.186691 2.597959 1.398686 21 C 5.723922 4.673340 2.501028 1.485233 2.455164 22 C 6.871007 5.534102 3.563803 2.581072 3.655151 23 C 8.856018 7.184180 5.630843 4.760289 5.902058 24 C 9.063135 7.617433 5.678474 4.816647 5.815249 25 C 10.428621 9.044021 6.999541 6.188522 7.093404 26 C 11.532889 10.008504 8.121212 7.327233 8.306229 27 C 12.801943 11.333739 9.359172 8.589576 9.505392 28 C 13.076420 11.782362 9.622242 8.875581 9.660761 29 C 12.119583 10.981652 8.701670 7.967195 8.645425 30 C 10.774937 9.610757 7.358452 6.591108 7.312186 31 C 14.452312 13.192279 10.997184 10.272844 11.017333 32 H 1.081442 3.140853 4.474588 5.327590 5.010367 33 H 3.156866 1.079715 2.863816 3.405944 4.219145 34 H 4.565028 3.814499 3.852973 2.806246 2.181385 35 H 6.129414 6.766536 6.217791 5.469339 3.897314 36 H 6.010857 5.287339 2.909377 2.196725 2.686387 37 H 9.677645 7.898430 6.542403 5.707956 6.866493 38 H 11.500194 9.839394 8.164836 7.374292 8.443712 39 H 13.663414 12.112722 10.237761 9.476031 10.435815 40 H 12.513763 11.525034 9.154139 8.459165 9.014979 41 H 10.080664 9.078386 6.728621 5.981715 6.578279 42 H 3.758253 3.344047 1.087141 2.183182 2.840123 43 H 4.117828 2.778121 1.092264 2.161592 3.509729 16 17 18 19 20 16 C 0.000000 17 C 1.390135 0.000000 18 C 2.440560 1.398928 0.000000 19 C 2.801384 2.393768 1.386064 0.000000 20 C 2.399017 2.728496 2.380381 1.370113 0.000000 21 C 3.577227 4.712833 5.019930 4.302922 3.023099 22 C 4.541789 5.716284 6.141707 5.531229 4.326263 23 C 6.509582 7.708621 8.310819 7.857541 6.713896 24 C 6.612340 7.703619 8.076582 7.457069 6.354011 25 C 7.921763 8.924885 9.178481 8.497014 7.470578 26 C 9.046262 10.085929 10.432800 9.820242 8.785144 27 C 10.275516 11.253057 11.509732 10.852616 9.873194 28 C 10.517099 11.393810 11.480684 10.729843 9.831440 29 C 9.573081 10.385601 10.358378 9.537094 8.680654 30 C 8.244370 9.113454 9.153892 8.351585 7.427356 31 C 11.879858 12.709106 12.735055 11.964195 11.117789 32 H 5.087078 5.351225 5.605484 5.500823 5.184445 33 H 4.364538 5.518731 6.419694 6.300113 5.293568 34 H 1.082574 2.132956 3.405418 3.882586 3.400380 35 H 3.405614 2.143700 1.089225 2.179404 3.386022 36 H 3.964324 4.879928 4.878018 3.927104 2.710321 37 H 7.371945 8.577948 9.257666 8.873168 7.743574 38 H 9.088340 10.195798 10.679739 10.155927 9.078984 39 H 11.155090 12.157004 12.474107 11.859377 10.868692 40 H 9.987498 10.702905 10.536252 9.651010 8.885257 41 H 7.580972 8.381587 8.308803 7.433910 6.549073 42 H 4.075429 5.032189 5.117669 4.193232 2.941132 43 H 4.482982 5.720748 6.185589 5.512377 4.196577 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809193 2.440847 0.000000 24 C 3.542658 2.237032 1.406596 0.000000 25 C 4.823452 3.621740 2.561152 1.475775 0.000000 26 C 6.045943 4.750867 3.027624 2.515234 1.405307 27 C 7.247119 6.011171 4.415624 3.787802 2.428436 28 C 7.443943 6.358664 5.234007 4.280468 2.804878 29 C 6.495122 5.571180 4.985138 3.769274 2.428553 30 C 5.125994 4.183954 3.808032 2.488163 1.405988 31 C 8.826753 7.775686 6.641381 5.713313 4.237741 32 H 6.657756 7.857618 9.900256 10.063622 11.410216 33 H 4.676030 5.288655 6.624321 7.230848 8.677599 34 H 3.900540 4.642111 6.315999 6.646730 8.020329 35 H 6.056424 7.139534 9.260002 8.993469 10.035842 36 H 1.084041 2.088670 4.473808 3.880254 4.940200 37 H 4.855837 3.503468 1.080741 2.239087 2.945396 38 H 6.229435 4.865937 2.720059 2.752341 2.169795 39 H 8.181463 6.898998 5.067252 4.662520 3.411031 40 H 6.974494 6.211246 5.930282 4.636532 3.411696 41 H 4.497526 3.796286 4.084810 2.679555 2.152742 42 H 2.706131 3.891891 6.106582 5.912738 7.107848 43 H 2.760462 3.459738 5.192917 5.362273 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388805 0.000000 28 C 2.417134 1.405046 0.000000 29 C 2.797142 2.433631 1.405765 0.000000 30 C 2.422439 2.796743 2.416814 1.387931 0.000000 31 C 3.726613 2.457508 1.432864 2.459204 3.726913 32 H 12.545319 13.798555 14.025703 13.025993 11.695172 33 H 9.528472 10.881693 11.446078 10.755403 9.385558 34 H 9.030568 10.314788 10.696221 9.865045 8.516502 35 H 11.286718 12.319097 12.237617 11.098451 9.947344 36 H 6.272368 7.347321 7.338325 6.241352 4.938751 37 H 2.889844 4.226317 5.279799 5.317107 4.326433 38 H 1.083982 2.131140 3.391286 3.880993 3.412916 39 H 2.149416 1.084008 2.161171 3.415667 3.880743 40 H 3.881308 3.415463 2.161567 1.084176 2.149317 41 H 3.401504 3.879931 3.401182 2.146607 1.083228 42 H 8.315741 9.467597 9.579094 8.555701 7.266660 43 H 7.691381 8.942773 9.302257 8.488475 7.161543 31 32 33 34 35 31 C 0.000000 32 H 15.388002 0.000000 33 H 12.866592 4.171569 0.000000 34 H 12.085804 5.296274 3.914680 0.000000 35 H 13.449563 6.247957 7.401062 4.270727 0.000000 36 H 8.658686 6.851896 5.458620 4.524626 5.861692 37 H 6.614526 10.736831 7.233552 7.071178 10.192563 38 H 4.586728 12.541360 9.256338 8.944317 11.561451 39 H 2.679561 14.678641 11.595023 11.126480 13.285030 40 H 2.681454 13.370989 11.385489 10.379469 11.218951 41 H 4.602950 10.955929 8.964635 7.966626 9.088165 42 H 10.904522 4.601972 3.843683 4.546354 6.153210 43 H 10.678958 5.144875 2.777302 4.542280 7.266906 36 37 38 39 40 36 H 0.000000 37 H 5.551760 0.000000 38 H 6.627914 2.216684 0.000000 39 H 8.347881 4.666393 2.452397 0.000000 40 H 6.563401 6.342045 4.965127 4.310773 0.000000 41 H 4.131184 4.812857 4.307691 4.963938 2.478030 42 H 2.690586 7.080581 8.489823 10.399783 8.891826 43 H 3.311000 6.024045 7.656514 9.764442 9.018873 41 42 43 41 H 0.000000 42 H 6.529911 0.000000 43 H 6.652552 1.781632 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098800 0.0578088 0.0546314 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5961140933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.001754 -0.001017 0.000599 Rot= 1.000000 0.000017 -0.000005 -0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2005 738. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906352 A.U. after 8 cycles NFock= 8 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 0.000012125 -0.000011108 0.000005166 2 9 0.000001111 0.000000952 0.000001687 3 9 0.000015430 0.000013792 0.000011642 4 8 -0.000021361 -0.000007289 -0.000008405 5 1 0.000018845 0.000003441 0.000003061 6 7 -0.000013493 0.000000871 0.000010155 7 7 -0.000013860 -0.000006190 -0.000007401 8 7 -0.000002334 -0.000001245 0.000015673 9 7 0.000003805 -0.000004896 -0.000003554 10 7 0.000004097 0.000003417 0.000013657 11 6 0.000020609 0.000007825 -0.000008641 12 6 0.000001158 -0.000008248 -0.000013814 13 6 0.000008383 -0.000010152 -0.000003667 14 6 0.000012113 0.000012460 -0.000003352 15 6 -0.000002824 -0.000007609 -0.000004175 16 6 0.000001129 0.000009763 -0.000005415 17 6 -0.000005702 -0.000016689 -0.000005618 18 6 -0.000001015 0.000021560 0.000004669 19 6 0.000015041 -0.000008273 0.000011670 20 6 -0.000030780 -0.000001670 -0.000024813 21 6 -0.000012000 0.000000911 0.000016801 22 6 -0.000008031 0.000015150 -0.000004851 23 6 -0.000012643 0.000007726 0.000003698 24 6 0.000010006 -0.000007996 -0.000009239 25 6 -0.000000938 -0.000004987 0.000007983 26 6 0.000000034 -0.000005022 -0.000005228 27 6 0.000000304 -0.000007439 0.000008970 28 6 0.000003148 0.000003938 0.000011450 29 6 0.000001365 0.000007150 -0.000003175 30 6 0.000001596 0.000002387 0.000002330 31 6 -0.000004015 -0.000008338 -0.000023216 32 1 -0.000001753 0.000001138 0.000001600 33 1 -0.000001345 0.000004426 0.000001501 34 1 0.000002881 0.000003524 0.000011174 35 1 0.000002032 -0.000003444 0.000000919 36 1 0.000000313 -0.000004550 -0.000003888 37 1 0.000000113 0.000002395 -0.000002956 38 1 -0.000001861 0.000005292 0.000001807 39 1 0.000001119 0.000002322 -0.000003700 40 1 0.000002519 -0.000003929 -0.000000720 41 1 0.000000682 -0.000001586 0.000001166 42 1 -0.000001150 -0.000005508 -0.000000437 43 1 -0.000004850 0.000005727 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030780 RMS 0.000008825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023041 RMS 0.000004605 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= -1.01D-08 DEPred=-1.71D-08 R= 5.89D-01 Trust test= 5.89D-01 RLast= 4.61D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00237 0.00796 0.00940 0.01089 Eigenvalues --- 0.01204 0.01465 0.01502 0.01623 0.01732 Eigenvalues --- 0.01750 0.01762 0.01947 0.02014 0.02018 Eigenvalues --- 0.02028 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02130 0.02158 0.02164 0.02166 0.02205 Eigenvalues --- 0.02237 0.02264 0.02312 0.02361 0.02438 Eigenvalues --- 0.02448 0.02459 0.03501 0.04194 0.04507 Eigenvalues --- 0.05512 0.06039 0.06496 0.06993 0.07642 Eigenvalues --- 0.07869 0.08209 0.09448 0.12252 0.12975 Eigenvalues --- 0.15732 0.15812 0.15977 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16083 0.16290 Eigenvalues --- 0.16792 0.17793 0.20211 0.21760 0.22031 Eigenvalues --- 0.22500 0.22978 0.23120 0.23632 0.23765 Eigenvalues --- 0.23880 0.24051 0.24488 0.24851 0.24946 Eigenvalues --- 0.25017 0.25065 0.25210 0.25776 0.26302 Eigenvalues --- 0.26610 0.27496 0.31035 0.32940 0.33453 Eigenvalues --- 0.34411 0.34630 0.35006 0.35104 0.35267 Eigenvalues --- 0.35373 0.35394 0.35523 0.35570 0.35775 Eigenvalues --- 0.35902 0.35971 0.36301 0.37031 0.38803 Eigenvalues --- 0.39132 0.39827 0.40881 0.41209 0.41904 Eigenvalues --- 0.42579 0.43950 0.44481 0.44787 0.45311 Eigenvalues --- 0.45865 0.46013 0.46115 0.46790 0.47848 Eigenvalues --- 0.48395 0.49569 0.50500 0.50698 0.52225 Eigenvalues --- 0.52451 0.53230 0.54631 0.54827 0.58605 Eigenvalues --- 0.62757 0.66379 1.26840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.25314166D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21581 -0.21581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037967 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38197 0.00001 -0.00002 0.00003 0.00001 3.38198 R2 3.20578 -0.00000 0.00000 -0.00001 -0.00000 3.20578 R3 2.56293 -0.00000 0.00000 -0.00000 -0.00000 2.56293 R4 2.61349 0.00002 -0.00002 0.00002 0.00001 2.61350 R5 1.83154 -0.00002 0.00001 -0.00002 -0.00002 1.83152 R6 2.68225 0.00000 -0.00001 0.00002 0.00000 2.68225 R7 2.57942 0.00000 -0.00000 0.00001 0.00001 2.57942 R8 2.50231 -0.00000 0.00000 -0.00001 -0.00000 2.50230 R9 2.57730 0.00000 -0.00000 0.00001 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55534 0.00000 -0.00000 0.00000 -0.00000 2.55534 R12 2.73929 -0.00000 0.00000 -0.00001 -0.00001 2.73928 R13 2.54346 -0.00000 -0.00000 -0.00001 -0.00001 2.54345 R14 2.53974 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19926 0.00001 -0.00000 0.00001 0.00000 2.19927 R16 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94686 -0.00000 -0.00000 -0.00001 -0.00002 2.94684 R19 2.05440 -0.00001 0.00000 -0.00000 -0.00000 2.05439 R20 2.06408 -0.00001 0.00000 -0.00001 -0.00001 2.06407 R21 2.97115 0.00000 0.00002 -0.00001 0.00001 2.97116 R22 2.80668 0.00001 -0.00001 0.00002 0.00001 2.80669 R23 2.64853 -0.00001 0.00000 -0.00001 -0.00001 2.64852 R24 2.64313 0.00000 -0.00000 0.00001 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04577 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R27 2.64359 0.00001 -0.00000 0.00001 0.00001 2.64360 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58914 -0.00002 0.00001 -0.00002 -0.00001 2.58913 R31 2.61423 -0.00000 0.00001 -0.00001 0.00000 2.61423 R32 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R33 2.65808 -0.00001 0.00000 -0.00001 -0.00001 2.65807 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78881 0.00001 -0.00000 0.00001 0.00001 2.78882 R36 2.65565 0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R38 2.62446 0.00000 -0.00000 0.00001 0.00001 2.62447 R39 2.04843 -0.00001 -0.00000 -0.00001 -0.00001 2.04842 R40 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R41 2.04848 -0.00000 0.00000 -0.00001 -0.00001 2.04847 R42 2.65651 0.00000 -0.00000 0.00001 0.00000 2.65651 R43 2.70772 -0.00001 0.00000 -0.00001 -0.00001 2.70771 R44 2.62281 -0.00000 0.00000 -0.00000 0.00000 2.62281 R45 2.04880 -0.00000 0.00000 -0.00001 -0.00000 2.04879 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55054 -0.00000 0.00000 -0.00001 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 0.00000 1.90802 A3 1.78912 0.00001 -0.00000 0.00001 0.00001 1.78913 A4 1.78527 0.00001 -0.00000 0.00001 0.00001 1.78528 A5 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A6 2.11262 -0.00000 0.00001 -0.00001 0.00000 2.11262 A7 2.25883 0.00001 -0.00001 0.00001 -0.00000 2.25883 A8 1.96410 0.00000 0.00000 0.00000 0.00000 1.96410 A9 2.01124 -0.00001 0.00000 -0.00001 -0.00001 2.01123 A10 2.15033 0.00001 -0.00000 0.00001 0.00001 2.15034 A11 2.12160 0.00000 -0.00000 0.00000 0.00000 2.12160 A12 1.92771 0.00000 -0.00000 -0.00000 -0.00000 1.92771 A13 2.21406 0.00000 -0.00001 0.00002 0.00001 2.21408 A14 2.14141 -0.00000 0.00001 -0.00002 -0.00001 2.14140 A15 1.96752 -0.00000 0.00000 -0.00001 -0.00001 1.96751 A16 1.87634 -0.00000 0.00001 -0.00000 0.00000 1.87635 A17 1.90464 0.00000 -0.00001 0.00002 0.00001 1.90466 A18 1.91766 0.00000 0.00000 0.00001 0.00001 1.91767 A19 1.88341 -0.00000 -0.00000 -0.00001 -0.00001 1.88340 A20 1.91406 -0.00000 0.00000 -0.00001 -0.00001 1.91405 A21 1.83118 -0.00000 0.00001 -0.00004 -0.00002 1.83115 A22 1.95227 -0.00000 0.00000 -0.00001 -0.00001 1.95227 A23 1.95500 -0.00000 0.00001 -0.00001 -0.00000 1.95499 A24 1.93535 0.00000 0.00000 0.00001 0.00002 1.93536 A25 1.92749 0.00000 0.00001 0.00002 0.00003 1.92752 A26 1.86401 0.00000 -0.00003 0.00002 -0.00001 1.86400 A27 2.09760 -0.00001 -0.00000 -0.00000 -0.00001 2.09759 A28 2.12672 0.00001 -0.00000 0.00001 0.00001 2.12673 A29 2.05776 -0.00000 0.00001 -0.00001 -0.00001 2.05776 A30 2.07556 0.00001 -0.00001 0.00002 0.00001 2.07558 A31 2.13479 -0.00001 0.00002 -0.00004 -0.00002 2.13477 A32 2.07158 0.00001 -0.00001 0.00002 0.00001 2.07158 A33 2.06309 0.00000 -0.00000 0.00001 0.00000 2.06310 A34 2.08793 0.00001 -0.00000 0.00002 0.00001 2.08794 A35 2.13106 -0.00001 0.00000 -0.00002 -0.00002 2.13104 A36 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06866 A37 2.06743 -0.00000 0.00001 -0.00002 -0.00001 2.06742 A38 2.14584 0.00000 -0.00001 0.00002 0.00001 2.14586 A39 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08493 A40 2.04877 0.00000 0.00001 -0.00001 -0.00000 2.04877 A41 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A42 2.14527 0.00000 -0.00001 0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03599 -0.00000 0.00000 -0.00001 -0.00001 2.03598 A45 2.00936 0.00000 -0.00001 0.00001 0.00001 2.00937 A46 1.96125 -0.00000 0.00000 -0.00000 -0.00000 1.96125 A47 2.19330 0.00000 0.00000 -0.00000 0.00000 2.19330 A48 2.12762 0.00000 -0.00000 0.00000 -0.00000 2.12762 A49 1.95245 0.00000 -0.00000 0.00001 0.00000 1.95246 A50 2.09870 -0.00000 -0.00001 -0.00001 -0.00002 2.09868 A51 2.23201 -0.00000 0.00001 0.00000 0.00001 2.23203 A52 1.99639 0.00000 -0.00000 0.00000 -0.00000 1.99639 A53 2.09867 0.00000 -0.00001 0.00000 -0.00001 2.09867 A54 2.18808 -0.00000 0.00001 -0.00001 0.00001 2.18809 A55 2.12238 0.00000 0.00000 0.00001 0.00001 2.12239 A56 2.08367 -0.00000 0.00000 -0.00001 -0.00001 2.08366 A57 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07714 A58 2.10685 0.00000 0.00000 -0.00000 0.00000 2.10685 A59 2.10763 0.00000 0.00000 0.00000 0.00001 2.10763 A60 2.06870 -0.00000 -0.00000 -0.00000 -0.00001 2.06870 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09849 0.00000 -0.00000 0.00000 -0.00000 2.09849 A63 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A64 2.09354 0.00000 -0.00000 0.00000 -0.00000 2.09354 A65 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A67 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A68 2.09313 0.00000 -0.00000 0.00000 0.00000 2.09313 A69 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A70 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A71 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A72 2.09622 -0.00000 -0.00000 0.00000 -0.00000 2.09622 A73 3.14156 -0.00000 0.00000 -0.00002 -0.00002 3.14155 A74 3.14125 0.00001 -0.00002 0.00016 0.00014 3.14139 D1 -0.00657 0.00001 -0.00003 0.00020 0.00017 -0.00641 D2 3.08712 0.00000 -0.00001 0.00013 0.00011 3.08724 D3 0.00121 -0.00001 0.00005 -0.00020 -0.00015 0.00105 D4 3.13661 -0.00000 0.00006 -0.00006 -0.00000 3.13661 D5 -2.91062 -0.00000 0.00009 -0.00002 0.00007 -2.91055 D6 -0.81112 -0.00000 0.00010 -0.00003 0.00007 -0.81105 D7 1.28106 -0.00000 0.00006 -0.00001 0.00005 1.28111 D8 0.00235 -0.00001 0.00004 -0.00019 -0.00015 0.00220 D9 3.13652 0.00000 -0.00001 0.00002 0.00001 3.13654 D10 -0.00419 0.00000 -0.00001 0.00009 0.00007 -0.00412 D11 3.13716 0.00000 -0.00001 0.00007 0.00006 3.13723 D12 -0.00304 -0.00001 0.00003 -0.00015 -0.00011 -0.00315 D13 -3.12054 -0.00001 0.00005 -0.00013 -0.00008 -3.12062 D14 0.00041 0.00001 -0.00005 0.00021 0.00017 0.00057 D15 -3.13390 0.00000 -0.00000 0.00000 0.00000 -3.13390 D16 0.00480 0.00000 -0.00001 0.00004 0.00002 0.00482 D17 -3.13657 0.00000 -0.00001 0.00005 0.00003 -3.13654 D18 3.11967 0.00000 -0.00003 0.00002 -0.00001 3.11966 D19 -0.02170 0.00000 -0.00003 0.00003 -0.00000 -0.02170 D20 1.79061 0.00000 -0.00008 0.00003 -0.00006 1.79055 D21 -0.32543 0.00000 -0.00009 0.00003 -0.00006 -0.32549 D22 -2.40022 -0.00000 -0.00009 0.00003 -0.00006 -2.40028 D23 -1.32158 0.00000 -0.00006 0.00004 -0.00002 -1.32160 D24 2.84556 0.00000 -0.00007 0.00005 -0.00002 2.84554 D25 0.77077 0.00000 -0.00007 0.00005 -0.00002 0.77075 D26 0.01035 -0.00000 0.00001 -0.00014 -0.00013 0.01022 D27 -3.08541 -0.00000 -0.00001 -0.00007 -0.00008 -3.08549 D28 -0.00962 -0.00000 0.00003 -0.00002 0.00001 -0.00961 D29 3.14049 0.00000 -0.00000 0.00004 0.00004 3.14053 D30 1.12870 -0.00000 0.00000 -0.00001 -0.00001 1.12869 D31 -0.98200 0.00000 -0.00001 0.00002 0.00001 -0.98199 D32 -3.04474 -0.00000 0.00002 -0.00003 -0.00001 -3.04475 D33 -3.06212 -0.00000 0.00001 -0.00002 -0.00000 -3.06213 D34 1.11037 0.00000 -0.00000 0.00001 0.00001 1.11037 D35 -0.95238 -0.00000 0.00003 -0.00004 -0.00001 -0.95238 D36 -0.97586 -0.00000 0.00002 -0.00003 -0.00001 -0.97587 D37 -3.08656 0.00000 0.00000 -0.00000 0.00000 -3.08656 D38 1.13388 -0.00000 0.00004 -0.00005 -0.00001 1.13387 D39 -0.03958 0.00000 0.00000 0.00002 0.00002 -0.03956 D40 -3.12944 0.00000 -0.00001 0.00006 0.00005 -3.12940 D41 1.99795 -0.00000 0.00002 -0.00003 -0.00000 1.99795 D42 -1.09191 -0.00000 0.00001 0.00001 0.00003 -1.09189 D43 -2.18434 0.00000 0.00002 0.00002 0.00004 -2.18430 D44 1.00898 0.00000 0.00000 0.00006 0.00007 1.00905 D45 0.12401 0.00000 -0.00013 0.00010 -0.00002 0.12398 D46 -3.01657 0.00000 -0.00008 0.00006 -0.00002 -3.01658 D47 -1.91020 0.00001 -0.00015 0.00014 -0.00001 -1.91021 D48 1.23241 0.00000 -0.00010 0.00010 -0.00000 1.23241 D49 2.26707 -0.00000 -0.00014 0.00010 -0.00004 2.26702 D50 -0.87351 -0.00000 -0.00009 0.00006 -0.00003 -0.87355 D51 -3.11138 0.00000 -0.00001 0.00003 0.00001 -3.11137 D52 -0.02436 0.00000 -0.00004 0.00008 0.00004 -0.02433 D53 -0.01951 0.00000 -0.00000 -0.00001 -0.00001 -0.01952 D54 3.06751 0.00000 -0.00003 0.00004 0.00001 3.06752 D55 0.05122 0.00000 0.00002 0.00003 0.00005 0.05127 D56 -3.13117 -0.00000 0.00003 -0.00006 -0.00003 -3.13120 D57 -3.03978 0.00000 0.00001 0.00007 0.00008 -3.03970 D58 0.06102 -0.00000 0.00001 -0.00002 -0.00001 0.06101 D59 -3.13960 -0.00000 -0.00000 -0.00002 -0.00002 -3.13962 D60 -0.04870 0.00000 -0.00001 0.00002 0.00001 -0.04870 D61 0.05457 -0.00000 0.00003 -0.00007 -0.00005 0.05452 D62 -3.13772 -0.00000 0.00001 -0.00003 -0.00001 -3.13774 D63 -3.11587 0.00000 -0.00000 0.00005 0.00005 -3.11582 D64 0.07777 -0.00000 0.00002 0.00000 0.00002 0.07779 D65 0.07712 0.00000 0.00001 0.00001 0.00002 0.07713 D66 -3.01243 -0.00000 0.00003 -0.00004 -0.00001 -3.01244 D67 -0.03573 -0.00000 0.00001 -0.00004 -0.00004 -0.03577 D68 3.05132 -0.00000 -0.00001 0.00001 -0.00001 3.05132 D69 3.06692 -0.00000 -0.00001 -0.00004 -0.00006 3.06687 D70 -0.03298 0.00000 -0.00002 0.00005 0.00003 -0.03295 D71 0.06622 0.00000 0.00006 0.00002 0.00008 0.06631 D72 -3.12755 -0.00000 0.00009 -0.00006 0.00003 -3.12752 D73 -3.07637 0.00000 0.00002 0.00006 0.00007 -3.07630 D74 0.01304 -0.00000 0.00004 -0.00002 0.00002 0.01306 D75 0.00444 0.00001 -0.00005 0.00017 0.00012 0.00456 D76 3.13701 0.00000 -0.00002 0.00012 0.00009 3.13710 D77 -3.13038 0.00000 -0.00006 0.00002 -0.00005 -3.13042 D78 0.00219 -0.00000 -0.00003 -0.00004 -0.00007 0.00211 D79 -3.09038 -0.00000 -0.00043 -0.00014 -0.00057 -3.09095 D80 0.05134 -0.00000 -0.00042 -0.00013 -0.00055 0.05079 D81 0.06074 -0.00000 -0.00047 -0.00008 -0.00054 0.06020 D82 -3.08073 -0.00000 -0.00045 -0.00007 -0.00053 -3.08126 D83 -3.13933 -0.00000 -0.00000 -0.00000 -0.00001 -3.13933 D84 0.00664 -0.00000 -0.00004 -0.00001 -0.00005 0.00660 D85 0.00214 -0.00000 -0.00001 -0.00001 -0.00002 0.00212 D86 -3.13507 -0.00000 -0.00005 -0.00001 -0.00006 -3.13513 D87 3.13951 0.00000 -0.00000 0.00000 0.00000 3.13951 D88 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D89 -0.00196 0.00000 0.00001 0.00001 0.00002 -0.00194 D90 3.14074 0.00000 0.00001 0.00000 0.00001 3.14076 D91 -0.00075 0.00000 0.00001 0.00000 0.00001 -0.00074 D92 -3.14086 -0.00000 -0.00000 -0.00000 -0.00001 -3.14087 D93 3.13656 0.00000 0.00004 0.00001 0.00005 3.13661 D94 -0.00355 0.00000 0.00003 0.00000 0.00003 -0.00352 D95 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D96 3.14121 -0.00000 -0.00000 -0.00001 -0.00001 3.14120 D97 3.13926 0.00000 0.00001 0.00001 0.00002 3.13929 D98 -0.00186 -0.00000 0.00001 -0.00000 0.00001 -0.00185 D99 0.00103 0.00000 -0.00000 -0.00000 -0.00001 0.00102 D100 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D102 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00001 0.00039 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14067 -0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D106 -0.00020 -0.00000 -0.00000 -0.00000 -0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002398 0.000006 NO RMS Displacement 0.000380 0.000004 NO Predicted change in Energy=-1.030522D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176555 5.331343 7.729759 2 9 0 -0.352730 7.446222 1.377688 3 9 0 2.908753 10.175614 4.808098 4 8 0 2.678245 5.922065 5.014856 5 1 0 1.729472 5.728537 4.973310 6 7 0 5.251548 6.052745 1.657655 7 7 0 4.960845 8.132243 2.522764 8 7 0 4.759318 7.181021 3.479140 9 7 0 1.858367 7.717846 8.755140 10 7 0 -0.058329 9.158254 15.995619 11 6 0 5.251908 7.402853 1.456759 12 6 0 4.934395 5.953586 2.939445 13 6 0 4.384199 7.547400 4.830542 14 6 0 2.867354 7.325152 5.116064 15 6 0 1.981249 8.111291 4.082219 16 6 0 1.172072 7.414607 3.174381 17 6 0 0.427066 8.134902 2.247768 18 6 0 0.414979 9.533666 2.229551 19 6 0 1.243899 10.214264 3.107534 20 6 0 2.015048 9.506639 3.991725 21 6 0 2.512531 7.838926 6.463679 22 6 0 2.175364 7.115840 7.593826 23 6 0 1.755545 5.490130 9.365422 24 6 0 1.629893 6.838543 9.745542 25 6 0 1.269677 7.315703 11.094795 26 6 0 1.083481 6.424888 12.165620 27 6 0 0.742037 6.894023 13.427411 28 6 0 0.581049 8.273608 13.639509 29 6 0 0.766804 9.173623 12.575720 30 6 0 1.107716 8.694283 11.318595 31 6 0 0.228338 8.761799 14.939644 32 1 0 5.478438 7.859647 0.503062 33 1 0 4.821296 5.044029 3.510144 34 1 0 1.143914 6.333080 3.136067 35 1 0 -0.281210 10.037972 1.560669 36 1 0 2.513695 8.915644 6.589441 37 1 0 1.611861 4.611662 9.978321 38 1 0 1.207003 5.357024 12.026278 39 1 0 0.600951 6.199983 14.248064 40 1 0 0.642944 10.238110 12.739912 41 1 0 1.251433 9.383133 10.495057 42 1 0 4.636175 8.596099 4.966956 43 1 0 4.951853 6.938001 5.537248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156731 0.000000 3 F 5.704312 5.463933 0.000000 4 O 2.823357 4.973817 4.264804 0.000000 5 H 2.820577 4.496055 4.603747 0.969200 0.000000 6 N 6.844446 5.781703 5.693156 4.231993 4.848061 7 N 6.535297 5.478677 3.689065 4.038028 4.714313 8 N 5.306574 5.533485 3.762752 2.876501 3.677257 9 N 2.616877 7.706460 4.766872 4.229273 4.275068 10 N 9.378934 14.720789 11.618916 11.770256 11.681202 11 C 7.286938 5.605364 4.940653 4.634277 5.251382 12 C 5.562371 5.711457 5.041885 3.065703 3.802471 13 C 4.264980 5.862672 3.014125 2.363464 3.221214 14 C 3.359148 4.935489 2.867349 1.419386 1.965791 15 C 4.590294 3.633767 2.376677 2.479581 2.556355 16 C 5.108859 2.356720 3.648047 2.807772 2.527780 17 C 6.401006 1.356245 4.108354 4.197765 3.862051 18 C 7.142475 2.381694 3.644161 5.091557 4.871869 19 C 6.788057 3.633682 2.380158 4.911028 4.882484 20 C 5.606432 4.084713 1.383004 3.786265 3.913965 21 C 2.829100 5.850747 2.891029 2.408507 2.699652 22 C 1.789667 6.718689 4.202422 2.886014 2.998422 23 C 1.696425 8.489701 6.637232 4.468263 4.398655 24 C 2.575631 8.620965 6.095069 4.931365 4.900635 25 C 4.010434 9.852482 7.098466 6.394682 6.340591 26 C 4.697608 10.930933 8.457699 7.343673 7.254759 27 C 6.079725 12.111947 9.473967 8.687042 8.590996 28 C 6.791739 12.325128 9.328968 9.182191 9.104904 29 C 6.343016 11.385657 8.119599 8.449432 8.401904 30 C 5.033044 10.124830 6.915536 7.063206 7.031705 31 C 8.218639 13.638000 10.575051 10.609786 10.525298 32 H 8.337859 5.910872 5.522709 5.652573 6.211239 33 H 4.988221 6.090028 5.628113 2.761842 3.488377 34 H 4.813712 2.563382 4.547022 2.460274 2.020844 35 H 8.139449 2.599186 4.554185 6.134368 5.853221 36 H 3.776401 6.126823 2.217381 3.386431 3.658489 37 H 2.427520 9.266350 7.705238 5.243122 5.129462 38 H 4.404630 10.963119 8.844030 7.186367 7.082044 39 H 6.762053 12.965693 10.499740 9.468079 9.355046 40 H 7.178437 11.742493 8.249331 9.080043 9.046375 41 H 4.991967 9.457875 5.976307 6.636821 6.638847 42 H 4.933705 6.252538 2.346079 3.314550 4.083120 43 H 3.884679 6.760091 3.897186 2.544467 3.487774 6 7 8 9 10 6 N 0.000000 7 N 2.270954 0.000000 8 N 2.198432 1.363852 0.000000 9 N 8.041177 6.974210 6.044822 0.000000 10 N 15.601801 14.413974 13.556601 7.627125 0.000000 11 C 1.364973 1.324044 2.093293 8.054918 15.577500 12 C 1.324162 2.218303 1.352227 6.811524 14.340881 13 C 3.612963 2.449572 1.449564 4.670262 12.123937 14 C 4.389077 3.429185 2.505957 3.796727 11.414228 15 C 4.561905 3.363084 2.991115 4.691064 12.131987 16 C 4.560400 3.910806 3.607737 5.630970 12.997627 17 C 5.287650 4.542112 4.603756 6.675961 13.794429 18 C 5.986340 4.766010 5.096046 6.925596 13.779317 19 C 5.956646 4.300285 4.657985 6.205249 12.996680 20 C 5.277519 3.567147 3.633492 5.090624 12.186621 21 C 5.812962 4.648773 3.793200 2.386081 9.960312 22 C 6.769875 5.874321 4.859188 1.345938 8.930340 23 C 8.482231 8.004791 6.821296 2.312084 7.791327 24 C 8.896504 8.058376 7.012730 1.343975 6.877108 25 C 10.320367 9.368627 8.378182 2.445866 5.401543 26 C 11.310553 10.532506 9.462476 3.728748 4.841891 27 C 12.632126 11.757673 10.732615 4.873910 3.516109 28 C 13.050312 11.949252 11.040144 5.079122 2.596662 29 C 12.208889 10.942412 10.132048 4.231741 3.518066 30 C 10.838950 9.619207 8.779591 2.843978 4.842467 31 C 14.456239 13.303078 12.424645 6.480349 1.163803 32 H 2.156260 2.102714 3.136034 9.012314 16.503379 33 H 2.152752 3.245221 2.138115 6.590768 14.022292 34 H 4.374579 4.264046 3.729322 5.831123 13.221009 35 H 6.819300 5.660085 6.103246 7.856283 14.463449 36 H 6.325706 4.810419 4.210192 2.560161 9.754504 37 H 9.195517 8.899187 7.664689 3.347435 7.724565 38 H 11.151265 10.588199 9.433953 4.086331 5.639688 39 H 13.422672 12.658000 11.585516 5.835856 3.498567 40 H 12.711134 11.290220 10.585473 4.869024 3.501071 41 H 10.256320 8.881550 8.147248 2.483720 5.658818 42 H 4.218864 2.508914 2.056990 4.778899 11.999408 43 H 3.990581 3.242439 2.081331 4.531296 11.807158 11 12 13 14 15 11 C 0.000000 12 C 2.097509 0.000000 13 C 3.486578 2.533615 0.000000 14 C 4.368369 3.300231 1.559402 0.000000 15 C 4.253485 3.831800 2.579172 1.572269 0.000000 16 C 4.426672 4.042877 3.616387 2.579169 1.401536 17 C 4.943753 5.054955 4.761805 3.851990 2.404424 18 C 5.341671 5.809134 5.144425 4.384476 2.812247 19 C 5.166549 5.639272 4.465691 3.875147 2.432322 20 C 4.618358 4.717422 3.186708 2.597971 1.398689 21 C 5.723949 4.673346 2.501053 1.485237 2.455157 22 C 6.871033 5.534108 3.563837 2.581078 3.655131 23 C 8.856072 7.184223 5.630925 4.760301 5.902004 24 C 9.063187 7.617469 5.678547 4.816654 5.815201 25 C 10.428686 9.044073 6.999628 6.188528 7.093343 26 C 11.533078 10.008694 8.121461 7.327272 8.306100 27 C 12.802123 11.333919 9.359402 8.589606 9.505261 28 C 13.076488 11.782423 9.622330 8.875578 9.660678 29 C 12.119533 10.981587 8.701605 7.967159 8.645402 30 C 10.774874 9.610673 7.358363 6.591072 7.312186 31 C 14.452376 13.192339 10.997267 10.272832 11.017238 32 H 1.081441 3.140862 4.474589 5.327592 5.010391 33 H 3.156876 1.079715 2.863803 3.405934 4.219150 34 H 4.565096 3.814501 3.852955 2.806214 2.181368 35 H 6.129441 6.766518 6.217801 5.469340 3.897311 36 H 6.010888 5.287348 2.909399 2.196721 2.686382 37 H 9.677691 7.898467 6.542480 5.707963 6.866431 38 H 11.500496 9.839709 8.165227 7.374371 8.443548 39 H 13.663666 12.112981 10.238076 9.476075 10.435646 40 H 12.513623 11.524879 9.153963 8.459100 9.014991 41 H 10.080484 9.078176 6.728363 5.981643 6.578352 42 H 3.758250 3.344041 1.087139 2.183178 2.840146 43 H 4.117828 2.778121 1.092261 2.161578 3.509731 16 17 18 19 20 16 C 0.000000 17 C 1.390134 0.000000 18 C 2.440554 1.398935 0.000000 19 C 2.801375 2.393775 1.386065 0.000000 20 C 2.399011 2.728505 2.380379 1.370108 0.000000 21 C 3.577199 4.712820 5.019931 4.302949 3.023130 22 C 4.541734 5.716238 6.141684 5.531245 4.326287 23 C 6.509458 7.708481 8.310713 7.857505 6.713889 24 C 6.612231 7.703503 8.076497 7.457052 6.354014 25 C 7.921632 8.924739 9.178367 8.496979 7.470568 26 C 9.045980 10.085575 10.432490 9.820082 8.785076 27 C 10.275240 11.252707 11.509420 10.852452 9.873120 28 C 10.516943 11.393626 11.480525 10.729772 9.831402 29 C 9.573063 10.385613 10.358408 9.537143 8.680667 30 C 8.244387 9.113512 9.153969 8.351671 7.427395 31 C 11.879687 12.708903 12.734876 11.964106 11.117736 32 H 5.087120 5.351273 5.605508 5.500801 5.184441 33 H 4.364540 5.518727 6.419687 6.300094 5.293566 34 H 1.082572 2.132958 3.405417 3.882576 3.400368 35 H 3.405604 2.143697 1.089223 2.179409 3.386022 36 H 3.964303 4.879929 4.878032 3.927146 2.710361 37 H 7.371805 8.577786 9.257542 8.873120 7.743559 38 H 9.087956 10.195301 10.679302 10.155694 9.078892 39 H 11.154727 12.156531 12.473679 11.859141 10.868585 40 H 9.987568 10.703045 10.536408 9.651135 8.885296 41 H 7.581140 8.381853 8.309086 7.434133 6.549175 42 H 4.075445 5.032225 5.117705 4.193261 2.941167 43 H 4.482972 5.720748 6.185593 5.512380 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809197 2.440847 0.000000 24 C 3.542659 2.237032 1.406590 0.000000 25 C 4.823451 3.621740 2.561155 1.475778 0.000000 26 C 6.045975 4.750886 3.027631 2.515244 1.405306 27 C 7.247141 6.011185 4.415639 3.787813 2.428439 28 C 7.443931 6.358660 5.234024 4.280475 2.804882 29 C 6.495077 5.571156 4.985152 3.769274 2.428556 30 C 5.125948 4.183929 3.808039 2.488159 1.405988 31 C 8.826733 7.775676 6.641395 5.713315 4.237740 32 H 6.657777 7.857639 9.900302 10.063667 11.410274 33 H 4.676025 5.288649 6.624357 7.230872 8.677639 34 H 3.900472 4.642005 6.315815 6.646565 8.020144 35 H 6.056426 7.139509 9.259881 8.993375 10.035714 36 H 1.084039 2.088672 4.473813 3.880260 4.940203 37 H 4.855836 3.503464 1.080739 2.239088 2.945411 38 H 6.229506 4.865982 2.720068 2.752361 2.169795 39 H 8.181498 6.899018 5.067264 4.662530 3.411030 40 H 6.974420 6.211206 5.930293 4.636526 3.411695 41 H 4.497439 3.796237 4.084811 2.679542 2.152739 42 H 2.706170 3.891941 6.106683 5.912835 7.107963 43 H 2.760477 3.459773 5.193037 5.362373 6.677380 26 27 28 29 30 26 C 0.000000 27 C 1.388808 0.000000 28 C 2.417137 1.405047 0.000000 29 C 2.797143 2.433632 1.405766 0.000000 30 C 2.422435 2.796742 2.416814 1.387931 0.000000 31 C 3.726611 2.457503 1.432859 2.459203 3.726910 32 H 12.545495 13.798722 14.025763 13.025940 11.695109 33 H 9.528656 10.881866 11.446131 10.755330 9.385464 34 H 9.030221 10.314452 10.696016 9.864986 8.516475 35 H 11.286351 12.318726 12.237436 11.098503 9.947448 36 H 6.272411 7.347350 7.338309 6.241291 4.938691 37 H 2.889853 4.226344 5.279841 5.317151 4.326465 38 H 1.083978 2.131134 3.391282 3.880990 3.412912 39 H 2.149416 1.084005 2.161170 3.415666 3.880739 40 H 3.881307 3.415464 2.161567 1.084174 2.149315 41 H 3.401499 3.879929 3.401182 2.146606 1.083228 42 H 8.316042 9.467876 9.579208 8.555633 7.266566 43 H 7.691742 8.943107 9.302388 8.488388 7.161417 31 32 33 34 35 31 C 0.000000 32 H 15.388058 0.000000 33 H 12.866644 4.171581 0.000000 34 H 12.085586 5.296340 3.914680 0.000000 35 H 13.449357 6.247974 7.401046 4.270724 0.000000 36 H 8.658661 6.851923 5.458617 4.524569 5.861711 37 H 6.614567 10.736870 7.233583 7.070975 10.192420 38 H 4.586718 12.541642 9.256652 8.943853 11.560926 39 H 2.679557 14.678877 11.595277 11.126050 13.284515 40 H 2.681457 13.370849 11.385329 10.379502 11.219161 41 H 4.602948 10.955755 8.964416 7.966751 9.088515 42 H 10.904631 4.601969 3.843666 4.546349 6.153247 43 H 10.679086 5.144877 2.777287 4.542246 7.266908 36 37 38 39 40 36 H 0.000000 37 H 5.551763 0.000000 38 H 6.628002 2.216665 0.000000 39 H 8.347928 4.666412 2.452389 0.000000 40 H 6.563300 6.342090 4.965121 4.310772 0.000000 41 H 4.131064 4.812885 4.307686 4.963933 2.478026 42 H 2.690630 7.080678 8.490280 10.400162 8.891622 43 H 3.311012 6.024162 7.657081 9.764903 9.018636 41 42 43 41 H 0.000000 42 H 6.529610 0.000000 43 H 6.652192 1.781622 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098782 0.0578088 0.0546319 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5972259801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000607 -0.000333 0.000190 Rot= 1.000000 0.000006 -0.000002 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2926 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2849 1269. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906353 A.U. after 7 cycles NFock= 7 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 -0.000001680 -0.000008684 -0.000001083 2 9 0.000000373 0.000002323 0.000003059 3 9 0.000011117 0.000010943 0.000013519 4 8 -0.000014218 -0.000005848 -0.000007263 5 1 0.000010364 0.000001014 0.000004936 6 7 0.000004080 -0.000000061 0.000010091 7 7 0.000006344 -0.000003631 -0.000000472 8 7 -0.000008038 0.000000146 0.000011369 9 7 -0.000000968 -0.000005379 -0.000003612 10 7 0.000000620 0.000001932 0.000007613 11 6 -0.000005636 0.000002842 -0.000009144 12 6 -0.000001558 -0.000005551 -0.000015091 13 6 0.000006650 -0.000004928 -0.000003120 14 6 0.000007675 0.000009145 -0.000002510 15 6 -0.000000163 -0.000004636 -0.000002778 16 6 -0.000002554 0.000005934 -0.000004035 17 6 -0.000001403 -0.000012355 -0.000005179 18 6 -0.000000797 0.000016646 0.000003237 19 6 0.000010493 -0.000007908 0.000010268 20 6 -0.000022298 -0.000002326 -0.000024166 21 6 -0.000007282 0.000000747 0.000011572 22 6 0.000002982 0.000013363 -0.000002370 23 6 0.000000483 0.000004946 0.000006005 24 6 0.000001411 -0.000005081 -0.000007972 25 6 -0.000000853 -0.000004562 0.000006257 26 6 0.000000073 -0.000002970 -0.000002372 27 6 0.000000326 -0.000005619 0.000004720 28 6 -0.000000235 0.000002991 0.000007068 29 6 0.000001548 0.000003987 -0.000003489 30 6 0.000001635 0.000003735 0.000003146 31 6 0.000003188 -0.000005913 -0.000013027 32 1 -0.000001244 0.000000519 0.000001195 33 1 -0.000001758 0.000003364 0.000000348 34 1 0.000002119 0.000002556 0.000008528 35 1 0.000001141 -0.000001603 0.000000944 36 1 -0.000000619 -0.000002402 -0.000003664 37 1 0.000000515 0.000001647 -0.000001693 38 1 -0.000001301 0.000003296 0.000001468 39 1 0.000000793 0.000001033 -0.000002211 40 1 0.000002012 -0.000002307 -0.000000293 41 1 0.000000681 -0.000001270 0.000001183 42 1 -0.000000986 -0.000003772 -0.000000471 43 1 -0.000003028 0.000003697 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024166 RMS 0.000006314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019990 RMS 0.000003144 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= -1.24D-08 DEPred=-1.03D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.23D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00237 0.00786 0.00907 0.01087 Eigenvalues --- 0.01198 0.01463 0.01499 0.01620 0.01733 Eigenvalues --- 0.01751 0.01762 0.01946 0.02013 0.02018 Eigenvalues --- 0.02023 0.02083 0.02088 0.02115 0.02127 Eigenvalues --- 0.02129 0.02153 0.02159 0.02165 0.02204 Eigenvalues --- 0.02243 0.02253 0.02321 0.02387 0.02442 Eigenvalues --- 0.02448 0.02515 0.03655 0.04376 0.04891 Eigenvalues --- 0.05504 0.06405 0.06786 0.07143 0.07626 Eigenvalues --- 0.07932 0.08216 0.09431 0.12359 0.13027 Eigenvalues --- 0.15737 0.15812 0.15979 0.15999 0.16002 Eigenvalues --- 0.16003 0.16006 0.16010 0.16083 0.16298 Eigenvalues --- 0.16588 0.17771 0.20090 0.21839 0.22029 Eigenvalues --- 0.22602 0.22992 0.23195 0.23671 0.23818 Eigenvalues --- 0.23875 0.24050 0.24590 0.24864 0.24946 Eigenvalues --- 0.25028 0.25048 0.25181 0.25777 0.26185 Eigenvalues --- 0.26577 0.27816 0.31089 0.32927 0.33713 Eigenvalues --- 0.34393 0.34489 0.35006 0.35120 0.35290 Eigenvalues --- 0.35374 0.35395 0.35521 0.35572 0.35764 Eigenvalues --- 0.35900 0.36025 0.36354 0.36754 0.38747 Eigenvalues --- 0.38946 0.39831 0.40755 0.41209 0.41913 Eigenvalues --- 0.42574 0.44059 0.44503 0.44814 0.45283 Eigenvalues --- 0.45855 0.46092 0.46106 0.46697 0.47860 Eigenvalues --- 0.48637 0.49762 0.50418 0.50749 0.51640 Eigenvalues --- 0.52419 0.53250 0.54585 0.54832 0.58248 Eigenvalues --- 0.58781 0.64459 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.56521014D-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: 2.51830 -1.51830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061704 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38198 0.00001 0.00001 -0.00000 0.00001 3.38199 R2 3.20578 0.00000 -0.00000 0.00002 0.00001 3.20579 R3 2.56293 -0.00000 -0.00000 -0.00000 -0.00001 2.56292 R4 2.61350 0.00002 0.00001 -0.00000 0.00001 2.61351 R5 1.83152 -0.00001 -0.00003 0.00002 -0.00001 1.83151 R6 2.68225 0.00001 0.00001 -0.00001 -0.00000 2.68225 R7 2.57942 0.00000 0.00001 -0.00001 0.00000 2.57942 R8 2.50230 -0.00001 -0.00000 -0.00000 -0.00001 2.50230 R9 2.57731 0.00000 0.00001 -0.00001 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 0.00000 0.00000 2.50208 R11 2.55534 0.00000 -0.00000 0.00001 0.00000 2.55534 R12 2.73928 -0.00000 -0.00001 0.00000 -0.00001 2.73927 R13 2.54345 -0.00000 -0.00001 -0.00000 -0.00001 2.54344 R14 2.53975 0.00000 0.00000 0.00000 0.00001 2.53975 R15 2.19927 0.00001 0.00001 -0.00000 0.00000 2.19927 R16 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.94684 0.00000 -0.00002 0.00001 -0.00001 2.94683 R19 2.05439 -0.00000 -0.00001 0.00000 -0.00000 2.05439 R20 2.06407 -0.00000 -0.00001 0.00000 -0.00001 2.06407 R21 2.97116 0.00000 0.00001 0.00003 0.00004 2.97119 R22 2.80669 0.00001 0.00001 -0.00001 0.00000 2.80669 R23 2.64852 -0.00001 -0.00001 0.00001 -0.00000 2.64851 R24 2.64314 0.00000 0.00001 -0.00001 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R27 2.64360 0.00001 0.00002 -0.00000 0.00002 2.64362 R28 2.61928 -0.00000 0.00000 -0.00001 -0.00001 2.61927 R29 2.05833 -0.00000 -0.00001 0.00000 -0.00000 2.05833 R30 2.58913 -0.00001 -0.00001 0.00000 -0.00001 2.58911 R31 2.61423 -0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R33 2.65807 -0.00001 -0.00001 0.00000 -0.00001 2.65806 R34 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R35 2.78882 0.00001 0.00001 0.00000 0.00001 2.78883 R36 2.65564 0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65693 0.00000 -0.00000 0.00001 0.00001 2.65694 R38 2.62447 0.00000 0.00001 -0.00001 -0.00000 2.62447 R39 2.04842 -0.00000 -0.00001 0.00000 -0.00001 2.04841 R40 2.65515 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 -0.00001 0.00001 -0.00000 2.04847 R42 2.65651 0.00000 0.00000 -0.00000 0.00000 2.65652 R43 2.70771 -0.00001 -0.00001 0.00000 -0.00001 2.70770 R44 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R45 2.04879 -0.00000 -0.00001 0.00000 -0.00000 2.04879 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 -0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00002 0.00002 1.90804 A3 1.78913 0.00000 0.00001 -0.00001 0.00000 1.78913 A4 1.78528 0.00000 0.00001 -0.00001 0.00000 1.78528 A5 1.91143 -0.00000 -0.00000 -0.00000 -0.00001 1.91142 A6 2.11262 -0.00000 0.00000 -0.00000 -0.00000 2.11262 A7 2.25883 0.00001 -0.00000 0.00001 0.00001 2.25884 A8 1.96410 0.00000 0.00000 -0.00000 0.00000 1.96410 A9 2.01123 -0.00000 -0.00002 0.00001 -0.00000 2.01122 A10 2.15034 0.00000 0.00002 -0.00001 0.00001 2.15035 A11 2.12160 0.00000 0.00000 -0.00001 -0.00001 2.12159 A12 1.92771 0.00000 -0.00001 0.00001 0.00000 1.92771 A13 2.21408 0.00000 0.00002 -0.00002 0.00000 2.21408 A14 2.14140 -0.00000 -0.00001 0.00001 -0.00001 2.14140 A15 1.96751 0.00000 -0.00001 0.00001 -0.00000 1.96751 A16 1.87635 -0.00000 0.00000 0.00000 0.00001 1.87635 A17 1.90466 0.00000 0.00002 -0.00001 0.00001 1.90466 A18 1.91767 -0.00000 0.00001 -0.00000 0.00001 1.91768 A19 1.88340 -0.00000 -0.00001 -0.00000 -0.00001 1.88339 A20 1.91405 -0.00000 -0.00001 0.00001 -0.00000 1.91405 A21 1.83115 -0.00000 -0.00004 0.00003 -0.00001 1.83115 A22 1.95227 -0.00000 -0.00001 -0.00000 -0.00001 1.95226 A23 1.95499 -0.00000 -0.00001 0.00001 -0.00000 1.95499 A24 1.93536 0.00000 0.00003 -0.00001 0.00001 1.93538 A25 1.92752 0.00000 0.00005 -0.00000 0.00005 1.92757 A26 1.86400 -0.00000 -0.00002 -0.00002 -0.00004 1.86396 A27 2.09759 -0.00001 -0.00001 -0.00001 -0.00002 2.09757 A28 2.12673 0.00001 0.00002 -0.00000 0.00001 2.12674 A29 2.05776 0.00000 -0.00001 0.00001 0.00001 2.05776 A30 2.07558 0.00000 0.00002 -0.00002 0.00000 2.07558 A31 2.13477 -0.00001 -0.00003 0.00000 -0.00003 2.13474 A32 2.07158 0.00001 0.00001 0.00001 0.00002 2.07161 A33 2.06310 0.00000 0.00001 -0.00000 0.00001 2.06311 A34 2.08794 0.00000 0.00002 -0.00002 0.00000 2.08795 A35 2.13104 -0.00001 -0.00002 0.00001 -0.00001 2.13103 A36 2.06866 -0.00000 0.00000 -0.00001 -0.00000 2.06866 A37 2.06742 -0.00000 -0.00002 0.00001 -0.00000 2.06741 A38 2.14586 0.00000 0.00002 -0.00001 0.00001 2.14586 A39 2.08493 0.00000 0.00001 0.00001 0.00002 2.08495 A40 2.04877 0.00000 -0.00000 0.00002 0.00001 2.04878 A41 2.08843 -0.00000 -0.00000 0.00000 -0.00000 2.08843 A42 2.14527 0.00000 -0.00000 -0.00001 -0.00001 2.14526 A43 2.23783 -0.00000 0.00001 -0.00001 -0.00001 2.23782 A44 2.03598 -0.00000 -0.00001 0.00001 -0.00000 2.03598 A45 2.00937 0.00000 0.00001 0.00000 0.00001 2.00938 A46 1.96125 -0.00000 -0.00000 0.00000 0.00000 1.96125 A47 2.19330 -0.00000 0.00000 -0.00001 -0.00000 2.19329 A48 2.12762 0.00000 -0.00000 0.00001 0.00000 2.12763 A49 1.95246 0.00000 0.00001 -0.00001 0.00000 1.95246 A50 2.09868 -0.00000 -0.00002 0.00000 -0.00002 2.09866 A51 2.23203 -0.00000 0.00002 0.00000 0.00002 2.23205 A52 1.99639 0.00000 -0.00000 0.00000 0.00000 1.99639 A53 2.09867 0.00000 -0.00001 -0.00000 -0.00001 2.09866 A54 2.18809 -0.00000 0.00001 0.00000 0.00001 2.18810 A55 2.12239 0.00000 0.00002 -0.00000 0.00002 2.12240 A56 2.08366 -0.00000 -0.00001 0.00001 -0.00001 2.08365 A57 2.07714 -0.00000 -0.00000 -0.00000 -0.00001 2.07713 A58 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A59 2.10763 0.00000 0.00001 0.00000 0.00001 2.10765 A60 2.06870 -0.00000 -0.00001 -0.00000 -0.00001 2.06868 A61 2.09093 -0.00000 -0.00000 0.00000 0.00000 2.09093 A62 2.09849 0.00000 -0.00000 -0.00000 -0.00000 2.09849 A63 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A64 2.09354 0.00000 -0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 -0.00000 0.00000 -0.00000 2.09406 A66 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A67 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A68 2.09313 0.00000 0.00000 -0.00000 0.00000 2.09314 A69 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09939 A70 2.10726 0.00000 0.00001 -0.00000 0.00001 2.10727 A71 2.07971 -0.00000 -0.00001 0.00000 -0.00000 2.07971 A72 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09621 A73 3.14155 -0.00000 -0.00003 0.00001 -0.00002 3.14153 A74 3.14139 0.00000 0.00021 -0.00015 0.00006 3.14144 D1 -0.00641 -0.00000 0.00025 -0.00022 0.00003 -0.00638 D2 3.08724 -0.00000 0.00017 -0.00015 0.00002 3.08726 D3 0.00105 0.00000 -0.00023 0.00022 -0.00001 0.00104 D4 3.13661 0.00000 -0.00001 0.00010 0.00009 3.13670 D5 -2.91055 -0.00000 0.00011 -0.00020 -0.00009 -2.91064 D6 -0.81105 -0.00000 0.00011 -0.00019 -0.00008 -0.81113 D7 1.28111 -0.00000 0.00007 -0.00022 -0.00015 1.28096 D8 0.00220 0.00000 -0.00023 0.00027 0.00004 0.00224 D9 3.13654 0.00000 0.00002 0.00000 0.00002 3.13656 D10 -0.00412 -0.00000 0.00011 -0.00017 -0.00007 -0.00419 D11 3.13723 -0.00000 0.00009 -0.00009 0.00001 3.13723 D12 -0.00315 0.00000 -0.00017 0.00012 -0.00005 -0.00320 D13 -3.12062 -0.00000 -0.00012 0.00008 -0.00004 -3.12066 D14 0.00057 -0.00000 0.00025 -0.00025 0.00001 0.00058 D15 -3.13390 0.00000 0.00000 0.00002 0.00002 -3.13388 D16 0.00482 0.00000 0.00004 0.00004 0.00008 0.00490 D17 -3.13654 -0.00000 0.00005 -0.00004 0.00001 -3.13653 D18 3.11966 0.00000 -0.00002 0.00008 0.00007 3.11973 D19 -0.02170 0.00000 -0.00000 -0.00000 -0.00000 -0.02170 D20 1.79055 0.00000 -0.00008 0.00006 -0.00002 1.79053 D21 -0.32549 0.00000 -0.00009 0.00005 -0.00004 -0.32553 D22 -2.40028 0.00000 -0.00009 0.00005 -0.00004 -2.40032 D23 -1.32160 0.00000 -0.00003 0.00001 -0.00002 -1.32162 D24 2.84554 0.00000 -0.00004 0.00001 -0.00003 2.84551 D25 0.77075 0.00000 -0.00003 -0.00000 -0.00003 0.77071 D26 0.01022 0.00000 -0.00020 0.00016 -0.00004 0.01018 D27 -3.08549 0.00000 -0.00012 0.00009 -0.00003 -3.08552 D28 -0.00961 -0.00000 0.00002 0.00001 0.00003 -0.00958 D29 3.14053 -0.00000 0.00006 -0.00006 -0.00000 3.14053 D30 1.12869 0.00000 -0.00001 -0.00001 -0.00002 1.12867 D31 -0.98199 0.00000 0.00001 -0.00002 -0.00001 -0.98200 D32 -3.04475 -0.00000 -0.00001 0.00002 0.00000 -3.04475 D33 -3.06213 0.00000 -0.00001 0.00000 -0.00000 -3.06213 D34 1.11037 0.00000 0.00001 -0.00001 0.00000 1.11038 D35 -0.95238 -0.00000 -0.00001 0.00003 0.00002 -0.95237 D36 -0.97587 -0.00000 -0.00002 0.00001 -0.00001 -0.97589 D37 -3.08656 0.00000 0.00000 -0.00000 -0.00000 -3.08656 D38 1.13387 -0.00000 -0.00002 0.00003 0.00001 1.13388 D39 -0.03956 0.00000 0.00003 0.00004 0.00007 -0.03948 D40 -3.12940 -0.00000 0.00007 -0.00000 0.00007 -3.12933 D41 1.99795 -0.00000 -0.00000 0.00007 0.00007 1.99802 D42 -1.09189 -0.00000 0.00004 0.00002 0.00006 -1.09182 D43 -2.18430 0.00000 0.00006 0.00005 0.00011 -2.18419 D44 1.00905 0.00000 0.00010 0.00000 0.00010 1.00915 D45 0.12398 0.00000 -0.00004 -0.00001 -0.00004 0.12394 D46 -3.01658 0.00000 -0.00002 0.00002 -0.00000 -3.01658 D47 -1.91021 0.00000 -0.00002 -0.00004 -0.00006 -1.91027 D48 1.23241 0.00000 -0.00000 -0.00002 -0.00002 1.23239 D49 2.26702 -0.00000 -0.00007 -0.00002 -0.00008 2.26694 D50 -0.87355 -0.00000 -0.00005 0.00001 -0.00004 -0.87359 D51 -3.11137 0.00000 0.00002 -0.00001 0.00001 -3.11136 D52 -0.02433 0.00000 0.00005 -0.00003 0.00002 -0.02431 D53 -0.01952 0.00000 -0.00002 0.00004 0.00002 -0.01950 D54 3.06752 0.00000 0.00002 0.00001 0.00003 3.06755 D55 0.05127 -0.00000 0.00008 -0.00011 -0.00003 0.05124 D56 -3.13120 -0.00000 -0.00005 0.00004 -0.00001 -3.13122 D57 -3.03970 -0.00000 0.00012 -0.00016 -0.00003 -3.03973 D58 0.06101 -0.00000 -0.00001 -0.00001 -0.00001 0.06100 D59 -3.13962 0.00000 -0.00004 0.00004 0.00001 -3.13962 D60 -0.04870 -0.00000 0.00001 -0.00003 -0.00002 -0.04872 D61 0.05452 -0.00000 -0.00007 0.00007 -0.00000 0.05452 D62 -3.13774 -0.00000 -0.00002 -0.00001 -0.00003 -3.13776 D63 -3.11582 -0.00000 0.00008 -0.00008 -0.00001 -3.11583 D64 0.07779 -0.00000 0.00003 -0.00003 0.00000 0.07779 D65 0.07713 -0.00000 0.00003 -0.00001 0.00002 0.07715 D66 -3.01244 0.00000 -0.00002 0.00005 0.00003 -3.01241 D67 -0.03577 0.00000 -0.00006 0.00004 -0.00002 -0.03579 D68 3.05132 -0.00000 -0.00001 -0.00001 -0.00002 3.05129 D69 3.06687 0.00000 -0.00009 0.00012 0.00003 3.06690 D70 -0.03295 0.00000 0.00005 -0.00003 0.00001 -0.03293 D71 0.06631 -0.00000 0.00013 -0.00001 0.00012 0.06642 D72 -3.12752 -0.00000 0.00004 0.00007 0.00011 -3.12741 D73 -3.07630 -0.00000 0.00011 -0.00004 0.00007 -3.07622 D74 0.01306 -0.00000 0.00003 0.00004 0.00007 0.01313 D75 0.00456 -0.00000 0.00018 -0.00019 -0.00001 0.00456 D76 3.13710 -0.00000 0.00014 -0.00011 0.00003 3.13713 D77 -3.13042 -0.00000 -0.00007 -0.00005 -0.00012 -3.13054 D78 0.00211 0.00000 -0.00011 0.00003 -0.00009 0.00203 D79 -3.09095 -0.00000 -0.00087 -0.00013 -0.00100 -3.09195 D80 0.05079 -0.00000 -0.00084 -0.00013 -0.00098 0.04981 D81 0.06020 -0.00000 -0.00082 -0.00022 -0.00104 0.05916 D82 -3.08126 -0.00000 -0.00080 -0.00021 -0.00101 -3.08227 D83 -3.13933 -0.00000 -0.00001 0.00000 -0.00001 -3.13934 D84 0.00660 -0.00000 -0.00007 -0.00001 -0.00008 0.00651 D85 0.00212 -0.00000 -0.00003 -0.00000 -0.00003 0.00209 D86 -3.13513 -0.00000 -0.00009 -0.00002 -0.00011 -3.13524 D87 3.13951 0.00000 0.00001 0.00000 0.00001 3.13952 D88 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D89 -0.00194 0.00000 0.00003 0.00000 0.00003 -0.00191 D90 3.14076 0.00000 0.00002 0.00000 0.00002 3.14078 D91 -0.00074 0.00000 0.00001 -0.00000 0.00001 -0.00072 D92 -3.14087 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D93 3.13661 0.00000 0.00008 0.00001 0.00009 3.13670 D94 -0.00352 0.00000 0.00005 0.00001 0.00006 -0.00346 D95 -0.00085 -0.00000 0.00001 0.00000 0.00001 -0.00084 D96 3.14120 -0.00000 -0.00001 0.00001 -0.00000 3.14119 D97 3.13929 0.00000 0.00003 0.00000 0.00004 3.13932 D98 -0.00185 0.00000 0.00001 0.00001 0.00002 -0.00183 D99 0.00102 0.00000 -0.00001 -0.00000 -0.00001 0.00101 D100 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D101 -3.14102 0.00000 0.00001 -0.00001 0.00000 -3.14102 D102 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00006 D103 0.00039 -0.00000 -0.00001 -0.00000 -0.00001 0.00038 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14068 -0.00000 -0.00002 -0.00000 -0.00002 -3.14070 D106 -0.00021 -0.00000 -0.00001 -0.00000 -0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003871 0.000006 NO RMS Displacement 0.000617 0.000004 NO Predicted change in Energy=-6.410065D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177070 5.331360 7.729837 2 9 0 -0.353039 7.445775 1.378114 3 9 0 2.908644 10.175695 4.807936 4 8 0 2.678561 5.922094 5.014909 5 1 0 1.729812 5.728445 4.973531 6 7 0 5.251636 6.052934 1.657535 7 7 0 4.960680 8.132421 2.522583 8 7 0 4.759359 7.181207 3.479011 9 7 0 1.858467 7.717841 8.755139 10 7 0 -0.058604 9.158294 15.995498 11 6 0 5.251785 7.403034 1.456587 12 6 0 4.934531 5.953776 2.939334 13 6 0 4.384323 7.547591 4.830430 14 6 0 2.867531 7.325200 5.116084 15 6 0 1.981232 8.111230 4.082295 16 6 0 1.171992 7.414417 3.174617 17 6 0 0.426820 8.134576 2.248034 18 6 0 0.414621 9.533347 2.229726 19 6 0 1.243603 10.214061 3.107553 20 6 0 2.014913 9.506576 3.991702 21 6 0 2.512700 7.838964 6.463701 22 6 0 2.175599 7.115857 7.593857 23 6 0 1.755926 5.490130 9.365475 24 6 0 1.630050 6.838527 9.745548 25 6 0 1.269706 7.315688 11.094775 26 6 0 1.082396 6.424810 12.165352 27 6 0 0.740862 6.893963 13.427112 28 6 0 0.580890 8.273634 13.639429 29 6 0 0.767736 9.173712 12.575883 30 6 0 1.108730 8.694351 11.318790 31 6 0 0.228088 8.761839 14.939528 32 1 0 5.478199 7.859832 0.502865 33 1 0 4.821590 5.044226 3.510074 34 1 0 1.143918 6.332885 3.136422 35 1 0 -0.281701 10.037550 1.560907 36 1 0 2.513761 8.915683 6.589438 37 1 0 1.612431 4.611645 9.978394 38 1 0 1.205037 5.356871 12.025837 39 1 0 0.598903 6.199868 14.247565 40 1 0 0.644659 10.238263 12.740238 41 1 0 1.253284 9.383249 10.495442 42 1 0 4.636216 8.596313 4.966802 43 1 0 4.952084 6.938263 5.537109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156576 0.000000 3 F 5.704410 5.463948 0.000000 4 O 2.823347 4.973780 4.264845 0.000000 5 H 2.820450 4.496055 4.603814 0.969195 0.000000 6 N 6.844448 5.781908 5.693136 4.231996 4.848130 7 N 6.535282 5.478768 3.688992 4.037982 4.714314 8 N 5.306569 5.533568 3.762731 2.876468 3.677264 9 N 2.616877 7.706184 4.767004 4.229253 4.274905 10 N 9.378956 14.720304 11.619002 11.770233 11.681013 11 C 7.286931 5.605536 4.940597 4.634255 5.251423 12 C 5.562366 5.711555 5.041874 3.065684 3.802494 13 C 4.264998 5.862718 3.014145 2.363450 3.221211 14 C 3.359142 4.935487 2.867398 1.419385 1.965796 15 C 4.590271 3.633765 2.376692 2.479588 2.556400 16 C 5.108751 2.356720 3.648061 2.807749 2.527797 17 C 6.400903 1.356241 4.108371 4.197739 3.862070 18 C 7.142419 2.381702 3.644164 5.091545 4.871907 19 C 6.788052 3.633681 2.380155 4.911019 4.882523 20 C 5.606458 4.084720 1.383009 3.786277 3.914019 21 C 2.829103 5.850663 2.891132 2.408506 2.699595 22 C 1.789672 6.718506 4.202537 2.886003 2.998291 23 C 1.696432 8.489418 6.637352 4.468251 4.398483 24 C 2.575632 8.620635 6.095204 4.931346 4.900448 25 C 4.010446 9.852093 7.098598 6.394665 6.340400 26 C 4.697631 10.930112 8.457889 7.343657 7.254403 27 C 6.079750 12.111130 9.474135 8.687022 8.590663 28 C 6.791764 12.324667 9.329070 9.182173 9.104713 29 C 6.343032 11.385602 8.119634 8.449414 8.401858 30 C 5.033056 10.124858 6.915583 7.063193 7.031690 31 C 8.218660 13.637510 10.575137 10.609761 10.525101 32 H 8.337850 5.911078 5.522633 5.652552 6.211286 33 H 4.988218 6.090112 5.628124 2.761838 3.488402 34 H 4.813513 2.563407 4.547022 2.460202 2.020788 35 H 8.139378 2.599192 4.554183 6.134351 5.853253 36 H 3.776407 6.126751 2.217501 3.386425 3.658446 37 H 2.427512 9.266077 7.705352 5.243099 5.129296 38 H 4.404670 10.961986 8.844288 7.186366 7.081559 39 H 6.762079 12.964616 10.499938 9.468055 9.354620 40 H 7.178447 11.742711 8.249300 9.080021 9.046423 41 H 4.991970 9.458317 5.976279 6.636810 6.638989 42 H 4.933729 6.252607 2.346101 3.314540 4.083124 43 H 3.884700 6.760114 3.897218 2.544444 3.487739 6 7 8 9 10 6 N 0.000000 7 N 2.270953 0.000000 8 N 2.198433 1.363852 0.000000 9 N 8.041236 6.974263 6.044888 0.000000 10 N 15.601893 14.414058 13.556699 7.627114 0.000000 11 C 1.364973 1.324045 2.093296 8.054972 15.577583 12 C 1.324158 2.218301 1.352230 6.811585 14.340982 13 C 3.612962 2.449566 1.449560 4.670361 12.124055 14 C 4.389097 3.429158 2.505944 3.796722 11.414208 15 C 4.561972 3.363073 2.991135 4.690980 12.131845 16 C 4.560555 3.910861 3.607803 5.630767 12.997325 17 C 5.287794 4.542165 4.603815 6.675754 13.794071 18 C 5.986434 4.766027 5.096080 6.925443 13.779009 19 C 5.956665 4.300242 4.657975 6.205191 12.996520 20 C 5.277533 3.567094 3.633480 5.090616 12.186545 21 C 5.812994 4.648778 3.793217 2.386080 9.960290 22 C 6.769913 5.874342 4.859223 1.345931 8.930329 23 C 8.482279 8.004831 6.821350 2.312082 7.791352 24 C 8.896572 8.058442 7.012810 1.343979 6.877117 25 C 10.320455 9.368714 8.378283 2.445867 5.401545 26 C 11.310838 10.532806 9.462807 3.728776 4.841883 27 C 12.632392 11.757950 10.732918 4.873925 3.516099 28 C 13.050408 11.949342 11.040249 5.079114 2.596659 29 C 12.208805 10.942299 10.131940 4.231707 3.518074 30 C 10.838846 9.619072 8.779455 2.843939 4.842469 31 C 14.456331 13.303162 12.424744 6.480335 1.163805 32 H 2.156264 2.102711 3.136034 9.012360 16.503450 33 H 2.152750 3.245216 2.138113 6.590828 14.022398 34 H 4.374794 4.264129 3.729401 5.830836 13.220621 35 H 6.819407 5.660114 6.103286 7.856102 14.463066 36 H 6.325737 4.810428 4.210211 2.560175 9.754480 37 H 9.195532 8.899199 7.664710 3.347438 7.724631 38 H 11.151733 10.588690 9.434492 4.086394 5.639664 39 H 13.423053 12.658399 11.585948 5.835880 3.498552 40 H 12.710921 11.289955 10.585210 4.868971 3.501090 41 H 10.256042 8.881207 8.146892 2.483644 5.658823 42 H 4.218858 2.508920 2.056991 4.779027 11.999554 43 H 3.990568 3.242446 2.081330 4.531437 11.807347 11 12 13 14 15 11 C 0.000000 12 C 2.097507 0.000000 13 C 3.486575 2.533618 0.000000 14 C 4.368369 3.300233 1.559395 0.000000 15 C 4.253517 3.831834 2.579195 1.572288 0.000000 16 C 4.426790 4.042961 3.616424 2.579168 1.401534 17 C 4.943868 5.055022 4.761844 3.851996 2.404424 18 C 5.341735 5.809171 5.144456 4.384490 2.812241 19 C 5.166535 5.639263 4.465703 3.875160 2.432307 20 C 4.618337 4.717419 3.186722 2.597998 1.398689 21 C 5.723969 4.673368 2.501089 1.485238 2.455134 22 C 6.871061 5.534142 3.563900 2.581076 3.655080 23 C 8.856113 7.184273 5.631007 4.760301 5.901942 24 C 9.063251 7.617542 5.678660 4.816653 5.815113 25 C 10.428770 9.044168 6.999759 6.188528 7.093238 26 C 11.533359 10.009007 8.121849 7.327318 8.305885 27 C 12.802384 11.334209 9.359752 8.589637 9.505044 28 C 13.076576 11.782528 9.622458 8.875565 9.660545 29 C 12.119436 10.981496 8.701494 7.967103 8.645373 30 C 10.774760 9.610556 7.358219 6.591018 7.312192 31 C 14.452459 13.192441 10.997388 10.272811 11.017091 32 H 1.081440 3.140861 4.474582 5.327589 5.010419 33 H 3.156874 1.079713 2.863804 3.405943 4.219192 34 H 4.565264 3.814619 3.852973 2.806171 2.181349 35 H 6.129521 6.766561 6.217834 5.469350 3.897303 36 H 6.010910 5.287370 2.909431 2.196716 2.686354 37 H 9.677703 7.898483 6.542529 5.707951 6.866373 38 H 11.500957 9.840222 8.165843 7.374476 8.443271 39 H 13.664042 12.113395 10.238564 9.476128 10.435366 40 H 12.513389 11.524650 9.153680 8.459008 9.015024 41 H 10.080186 9.077865 6.727957 5.981542 6.578479 42 H 3.758251 3.344043 1.087137 2.183177 2.840176 43 H 4.117826 2.778122 1.092258 2.161560 3.509744 16 17 18 19 20 16 C 0.000000 17 C 1.390132 0.000000 18 C 2.440552 1.398944 0.000000 19 C 2.801363 2.393776 1.386060 0.000000 20 C 2.399015 2.728516 2.380380 1.370100 0.000000 21 C 3.577124 4.712763 5.019903 4.302956 3.023161 22 C 4.541591 5.716103 6.141596 5.531222 4.326300 23 C 6.509269 7.708280 8.310573 7.857455 6.713892 24 C 6.612004 7.703260 8.076318 7.456981 6.354003 25 C 7.921376 8.924452 9.178141 8.496880 7.470540 26 C 9.045478 10.084953 10.431951 9.819783 8.784954 27 C 10.274745 11.252089 11.508877 10.852147 9.872989 28 C 10.516651 11.393285 11.480237 10.729625 9.831338 29 C 9.573001 10.385590 10.358426 9.537193 8.680692 30 C 8.244379 9.113559 9.154059 8.351774 7.427455 31 C 11.879378 12.708539 12.734563 11.963940 11.117656 32 H 5.087246 5.351405 5.605580 5.500782 5.184409 33 H 4.364619 5.518787 6.419725 6.300096 5.293578 34 H 1.082571 2.132969 3.405427 3.882564 3.400360 35 H 3.405600 2.143701 1.089221 2.179408 3.386020 36 H 3.964233 4.879881 4.878011 3.927164 2.710394 37 H 7.371627 8.577597 9.257416 8.873080 7.743566 38 H 9.087282 10.194444 10.678554 10.155274 9.078727 39 H 11.154091 12.155717 12.472951 11.858721 10.868401 40 H 9.987657 10.703237 10.536636 9.651318 8.885372 41 H 7.581384 8.382240 8.309509 7.434464 6.549345 42 H 4.075494 5.032287 5.117762 4.193298 2.941196 43 H 4.482989 5.720769 6.185614 5.512389 4.196605 21 22 23 24 25 21 C 0.000000 22 C 1.383391 0.000000 23 C 3.809202 2.440849 0.000000 24 C 3.542663 2.237032 1.406583 0.000000 25 C 4.823452 3.621740 2.561162 1.475785 0.000000 26 C 6.046025 4.750916 3.027637 2.515261 1.405306 27 C 7.247173 6.011203 4.415654 3.787827 2.428441 28 C 7.443917 6.358654 5.234051 4.280488 2.804887 29 C 6.495014 5.571124 4.985180 3.769280 2.428561 30 C 5.125886 4.183895 3.808063 2.488161 1.405990 31 C 8.826709 7.775663 6.641419 5.713322 4.237741 32 H 6.657792 7.857661 9.900336 10.063723 11.410349 33 H 4.676050 5.288686 6.624412 7.230946 8.677735 34 H 3.900336 4.641781 6.315527 6.646243 8.019794 35 H 6.056389 7.139404 9.259710 8.993158 10.035439 36 H 1.084037 2.088680 4.473825 3.880278 4.940214 37 H 4.855835 3.503463 1.080738 2.239091 2.945439 38 H 6.229616 4.866053 2.720067 2.752391 2.169798 39 H 8.181552 6.899046 5.067272 4.662543 3.411029 40 H 6.974319 6.211154 5.930322 4.636525 3.411698 41 H 4.497319 3.796172 4.084832 2.679534 2.152738 42 H 2.706216 3.892018 6.106780 5.912974 7.108125 43 H 2.760513 3.459859 5.193159 5.362539 6.677575 26 27 28 29 30 26 C 0.000000 27 C 1.388808 0.000000 28 C 2.417139 1.405049 0.000000 29 C 2.797143 2.433633 1.405767 0.000000 30 C 2.422432 2.796738 2.416812 1.387929 0.000000 31 C 3.726607 2.457499 1.432854 2.459203 3.726906 32 H 12.545755 13.798964 14.025840 13.025840 11.694995 33 H 9.528977 10.882164 11.446241 10.755243 9.385349 34 H 9.029607 10.313852 10.695637 9.864848 8.516390 35 H 11.285695 12.318059 12.237081 11.098524 9.947551 36 H 6.272485 7.347401 7.338296 6.241210 4.938610 37 H 2.889860 4.226377 5.279907 5.317228 4.326530 38 H 1.083974 2.131121 3.391275 3.880987 3.412911 39 H 2.149413 1.084004 2.161171 3.415666 3.880734 40 H 3.881306 3.415465 2.161568 1.084172 2.149312 41 H 3.401494 3.879924 3.401178 2.146601 1.083226 42 H 8.316500 9.468295 9.579366 8.555503 7.266397 43 H 7.692316 8.943629 9.302588 8.488247 7.161219 31 32 33 34 35 31 C 0.000000 32 H 15.388129 0.000000 33 H 12.866752 4.171580 0.000000 34 H 12.085192 5.296526 3.914783 0.000000 35 H 13.448971 6.248068 7.401088 4.270735 0.000000 36 H 8.658636 6.851940 5.458638 4.524448 5.861682 37 H 6.614633 10.736877 7.233601 7.070696 10.192264 38 H 4.586701 12.542074 9.257182 8.943044 11.560013 39 H 2.679554 14.679230 11.595702 11.125297 13.283620 40 H 2.681462 13.370615 11.385108 10.379524 11.219441 41 H 4.602942 10.955469 8.964111 7.966922 9.089015 42 H 10.904781 4.601964 3.843662 4.546377 6.153308 43 H 10.679281 5.144871 2.777278 4.542236 7.266930 36 37 38 39 40 36 H 0.000000 37 H 5.551771 0.000000 38 H 6.628147 2.216609 0.000000 39 H 8.348009 4.666425 2.452370 0.000000 40 H 6.563162 6.342176 4.965116 4.310773 0.000000 41 H 4.130894 4.812954 4.307686 4.963926 2.478020 42 H 2.690680 7.080742 8.490992 10.400741 8.891278 43 H 3.311043 6.024237 7.657986 9.765627 9.018258 41 42 43 41 H 0.000000 42 H 6.529116 0.000000 43 H 6.651627 1.781616 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098688 0.0578091 0.0546329 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5973921693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000898 -0.000487 0.000265 Rot= 1.000000 0.000008 -0.000003 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1791. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2926 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2926 230. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906354 A.U. after 7 cycles NFock= 7 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 -0.000004955 -0.000006208 0.000000908 2 9 -0.000000197 0.000001959 0.000001986 3 9 0.000009580 0.000005722 0.000011622 4 8 -0.000007566 -0.000006207 -0.000006696 5 1 0.000005412 0.000001186 0.000004159 6 7 -0.000003201 -0.000000261 0.000005032 7 7 0.000010752 -0.000003021 -0.000000210 8 7 -0.000012597 -0.000000773 0.000005170 9 7 -0.000001120 -0.000005672 -0.000002418 10 7 -0.000000515 0.000001110 0.000003863 11 6 -0.000004340 0.000004145 -0.000006408 12 6 0.000007777 -0.000004152 -0.000007667 13 6 0.000002293 -0.000004761 -0.000000778 14 6 -0.000000076 0.000011357 -0.000003158 15 6 0.000004605 -0.000005827 0.000001146 16 6 -0.000001825 0.000005173 -0.000003823 17 6 -0.000001588 -0.000005964 -0.000003547 18 6 -0.000000607 0.000008548 0.000001711 19 6 0.000007844 -0.000003627 0.000007449 20 6 -0.000018089 -0.000003007 -0.000016970 21 6 -0.000003541 -0.000000557 0.000006571 22 6 0.000005288 0.000011736 -0.000002201 23 6 0.000003974 0.000001718 0.000002472 24 6 -0.000001648 -0.000001367 -0.000002970 25 6 -0.000000671 -0.000002811 0.000003843 26 6 0.000000460 -0.000002093 -0.000002200 27 6 -0.000000031 -0.000002534 0.000003675 28 6 -0.000000960 0.000001059 0.000003495 29 6 0.000001249 0.000002341 -0.000002133 30 6 0.000001931 0.000001781 0.000001818 31 6 0.000005282 -0.000004114 -0.000005824 32 1 -0.000001215 0.000000083 0.000000207 33 1 -0.000001844 0.000002375 0.000000297 34 1 0.000000849 0.000002124 0.000005534 35 1 0.000000400 -0.000000625 0.000000428 36 1 -0.000001229 -0.000000248 -0.000003146 37 1 0.000000210 0.000000820 -0.000000988 38 1 -0.000000866 0.000002036 0.000001116 39 1 0.000000587 0.000000392 -0.000001183 40 1 0.000001693 -0.000001530 0.000000079 41 1 0.000000772 -0.000000787 0.000000795 42 1 -0.000001101 -0.000002069 -0.000001032 43 1 -0.000001174 0.000002551 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018089 RMS 0.000004665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015364 RMS 0.000002256 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= -9.43D-09 DEPred=-6.41D-09 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.08D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00237 0.00628 0.00909 0.01088 Eigenvalues --- 0.01205 0.01464 0.01496 0.01622 0.01732 Eigenvalues --- 0.01751 0.01762 0.01947 0.02014 0.02018 Eigenvalues --- 0.02026 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02207 Eigenvalues --- 0.02244 0.02305 0.02327 0.02409 0.02446 Eigenvalues --- 0.02452 0.03101 0.03653 0.04355 0.05141 Eigenvalues --- 0.05496 0.06502 0.06653 0.07252 0.07933 Eigenvalues --- 0.08092 0.08273 0.09449 0.12568 0.13212 Eigenvalues --- 0.15749 0.15849 0.15950 0.15986 0.16000 Eigenvalues --- 0.16004 0.16007 0.16012 0.16036 0.16102 Eigenvalues --- 0.16374 0.17744 0.20237 0.21754 0.22031 Eigenvalues --- 0.22972 0.23037 0.23263 0.23686 0.23818 Eigenvalues --- 0.23877 0.24062 0.24424 0.24777 0.24950 Eigenvalues --- 0.25040 0.25078 0.25204 0.25768 0.25794 Eigenvalues --- 0.26586 0.28321 0.31045 0.32826 0.33545 Eigenvalues --- 0.34397 0.34879 0.35008 0.35121 0.35309 Eigenvalues --- 0.35376 0.35396 0.35515 0.35565 0.35705 Eigenvalues --- 0.35898 0.35967 0.36316 0.37621 0.38604 Eigenvalues --- 0.38938 0.39868 0.40707 0.41220 0.41914 Eigenvalues --- 0.42719 0.43988 0.44424 0.44719 0.45140 Eigenvalues --- 0.45535 0.45908 0.46117 0.46200 0.47853 Eigenvalues --- 0.48429 0.49959 0.50458 0.50798 0.51172 Eigenvalues --- 0.52589 0.53529 0.54152 0.54880 0.55609 Eigenvalues --- 0.58806 0.64319 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.85940128D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119914 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38199 0.00001 0.00002 0.00000 0.00002 3.38201 R2 3.20579 0.00000 0.00003 -0.00001 0.00002 3.20581 R3 2.56292 -0.00000 -0.00001 0.00000 -0.00001 2.56291 R4 2.61351 0.00002 0.00002 0.00002 0.00003 2.61354 R5 1.83151 -0.00001 -0.00002 0.00000 -0.00002 1.83150 R6 2.68225 0.00001 -0.00001 -0.00000 -0.00001 2.68224 R7 2.57942 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50230 -0.00000 -0.00002 0.00000 -0.00001 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 0.00000 2.50208 R11 2.55534 0.00000 0.00001 -0.00000 0.00001 2.55535 R12 2.73927 0.00000 -0.00002 0.00001 -0.00001 2.73926 R13 2.54344 -0.00000 -0.00002 0.00000 -0.00002 2.54342 R14 2.53975 0.00000 0.00001 -0.00000 0.00001 2.53976 R15 2.19927 0.00000 0.00001 -0.00000 0.00000 2.19928 R16 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 -0.00003 0.00001 -0.00002 2.94681 R19 2.05439 -0.00000 -0.00001 0.00000 -0.00001 2.05438 R20 2.06407 -0.00000 -0.00001 0.00000 -0.00001 2.06406 R21 2.97119 -0.00001 0.00007 -0.00003 0.00005 2.97124 R22 2.80669 0.00000 0.00000 0.00001 0.00001 2.80670 R23 2.64851 -0.00000 -0.00001 0.00000 -0.00001 2.64851 R24 2.64314 -0.00000 0.00000 -0.00001 -0.00001 2.64313 R25 2.62697 -0.00000 -0.00001 0.00000 -0.00001 2.62696 R26 2.04576 -0.00000 -0.00001 -0.00000 -0.00001 2.04576 R27 2.64362 0.00001 0.00004 -0.00001 0.00003 2.64365 R28 2.61927 0.00000 -0.00002 0.00001 -0.00001 2.61927 R29 2.05833 -0.00000 -0.00001 0.00000 -0.00001 2.05832 R30 2.58911 -0.00001 -0.00003 0.00000 -0.00002 2.58909 R31 2.61423 -0.00000 0.00001 0.00000 0.00001 2.61424 R32 2.04853 -0.00000 -0.00001 0.00000 -0.00001 2.04853 R33 2.65806 -0.00000 -0.00003 0.00001 -0.00002 2.65804 R34 2.04230 -0.00000 -0.00001 0.00000 -0.00000 2.04229 R35 2.78883 0.00000 0.00003 -0.00000 0.00003 2.78886 R36 2.65564 0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65694 0.00000 0.00001 -0.00000 0.00001 2.65695 R38 2.62447 0.00000 -0.00000 0.00000 -0.00000 2.62447 R39 2.04841 -0.00000 -0.00002 -0.00000 -0.00002 2.04840 R40 2.65516 0.00000 0.00001 -0.00000 0.00000 2.65516 R41 2.04847 -0.00000 -0.00001 0.00000 -0.00001 2.04846 R42 2.65652 0.00000 0.00000 -0.00000 0.00000 2.65652 R43 2.70770 -0.00000 -0.00002 0.00000 -0.00002 2.70768 R44 2.62281 -0.00000 -0.00001 0.00000 -0.00001 2.62280 R45 2.04879 -0.00000 -0.00001 0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00001 0.00000 -0.00001 2.04700 A1 1.55053 0.00000 -0.00001 0.00001 -0.00000 1.55053 A2 1.90804 0.00000 0.00003 -0.00001 0.00002 1.90806 A3 1.78913 0.00000 0.00000 0.00001 0.00001 1.78914 A4 1.78528 0.00000 0.00001 0.00001 0.00001 1.78529 A5 1.91142 -0.00000 -0.00001 -0.00000 -0.00001 1.91141 A6 2.11262 -0.00000 -0.00001 -0.00000 -0.00001 2.11261 A7 2.25884 0.00001 0.00002 0.00000 0.00002 2.25886 A8 1.96410 0.00000 0.00001 0.00001 0.00002 1.96412 A9 2.01122 -0.00000 -0.00001 -0.00001 -0.00001 2.01121 A10 2.15035 0.00000 0.00002 0.00000 0.00002 2.15037 A11 2.12159 0.00000 -0.00001 0.00001 -0.00000 2.12159 A12 1.92771 0.00000 0.00001 -0.00000 0.00000 1.92771 A13 2.21408 0.00000 0.00001 0.00000 0.00001 2.21409 A14 2.14140 -0.00000 -0.00001 -0.00000 -0.00001 2.14138 A15 1.96751 0.00000 -0.00001 0.00002 0.00001 1.96752 A16 1.87635 -0.00000 0.00002 -0.00002 0.00000 1.87635 A17 1.90466 0.00000 0.00001 0.00000 0.00002 1.90468 A18 1.91768 -0.00000 0.00002 -0.00001 0.00000 1.91768 A19 1.88339 -0.00000 -0.00003 0.00001 -0.00002 1.88337 A20 1.91405 0.00000 -0.00001 0.00000 -0.00001 1.91404 A21 1.83115 -0.00000 -0.00002 -0.00000 -0.00002 1.83113 A22 1.95226 0.00000 -0.00002 0.00001 -0.00001 1.95225 A23 1.95499 0.00000 -0.00000 0.00002 0.00002 1.95501 A24 1.93538 0.00000 0.00003 -0.00001 0.00002 1.93540 A25 1.92757 0.00000 0.00010 -0.00002 0.00007 1.92765 A26 1.86396 -0.00000 -0.00008 0.00001 -0.00008 1.86388 A27 2.09757 0.00000 -0.00004 0.00002 -0.00002 2.09755 A28 2.12674 -0.00000 0.00003 -0.00001 0.00001 2.12675 A29 2.05776 0.00000 0.00001 -0.00001 0.00001 2.05777 A30 2.07558 0.00000 0.00001 -0.00000 0.00001 2.07559 A31 2.13474 -0.00001 -0.00005 0.00000 -0.00005 2.13469 A32 2.07161 0.00000 0.00004 0.00000 0.00005 2.07165 A33 2.06311 0.00000 0.00001 -0.00000 0.00001 2.06312 A34 2.08795 0.00000 0.00001 -0.00000 0.00000 2.08795 A35 2.13103 -0.00000 -0.00002 0.00001 -0.00002 2.13101 A36 2.06866 -0.00000 -0.00001 0.00001 -0.00000 2.06866 A37 2.06741 -0.00000 -0.00001 -0.00000 -0.00001 2.06740 A38 2.14586 0.00000 0.00002 -0.00000 0.00001 2.14588 A39 2.08495 -0.00000 0.00003 -0.00002 0.00001 2.08496 A40 2.04878 -0.00000 0.00003 -0.00002 0.00001 2.04879 A41 2.08843 0.00000 -0.00000 0.00000 -0.00000 2.08843 A42 2.14526 0.00000 -0.00003 0.00002 -0.00001 2.14525 A43 2.23782 0.00000 -0.00001 0.00002 0.00001 2.23783 A44 2.03598 -0.00000 -0.00001 -0.00001 -0.00002 2.03596 A45 2.00938 0.00000 0.00002 -0.00001 0.00002 2.00940 A46 1.96125 -0.00000 0.00000 -0.00001 -0.00001 1.96124 A47 2.19329 0.00000 -0.00001 0.00001 0.00000 2.19329 A48 2.12763 0.00000 0.00001 0.00000 0.00001 2.12764 A49 1.95246 0.00000 0.00000 -0.00000 0.00000 1.95246 A50 2.09866 -0.00000 -0.00004 0.00000 -0.00004 2.09862 A51 2.23205 -0.00000 0.00004 -0.00000 0.00004 2.23209 A52 1.99639 -0.00000 0.00000 -0.00001 -0.00001 1.99639 A53 2.09866 0.00000 -0.00002 0.00000 -0.00002 2.09864 A54 2.18810 -0.00000 0.00002 0.00000 0.00003 2.18813 A55 2.12240 0.00000 0.00003 0.00000 0.00003 2.12244 A56 2.08365 -0.00000 -0.00002 -0.00000 -0.00002 2.08363 A57 2.07713 -0.00000 -0.00001 -0.00000 -0.00001 2.07712 A58 2.10685 0.00000 0.00001 0.00000 0.00001 2.10686 A59 2.10765 0.00000 0.00002 0.00000 0.00002 2.10767 A60 2.06868 -0.00000 -0.00003 -0.00000 -0.00003 2.06865 A61 2.09093 -0.00000 0.00000 -0.00000 0.00000 2.09093 A62 2.09849 0.00000 -0.00000 0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A64 2.09353 0.00000 -0.00001 -0.00000 -0.00001 2.09353 A65 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A66 2.09559 0.00000 0.00001 0.00000 0.00001 2.09560 A67 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A69 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A70 2.10727 0.00000 0.00001 -0.00000 0.00001 2.10728 A71 2.07971 -0.00000 -0.00001 0.00000 -0.00001 2.07970 A72 2.09621 -0.00000 -0.00000 -0.00000 -0.00001 2.09621 A73 3.14153 0.00000 -0.00003 0.00002 -0.00001 3.14152 A74 3.14144 -0.00000 0.00011 -0.00007 0.00005 3.14149 D1 -0.00638 -0.00000 0.00006 -0.00002 0.00004 -0.00634 D2 3.08726 -0.00000 0.00004 -0.00003 0.00002 3.08727 D3 0.00104 0.00000 -0.00003 0.00003 0.00000 0.00104 D4 3.13670 0.00000 0.00018 0.00001 0.00019 3.13689 D5 -2.91064 -0.00000 -0.00019 -0.00006 -0.00024 -2.91089 D6 -0.81113 -0.00000 -0.00017 -0.00006 -0.00023 -0.81136 D7 1.28096 -0.00000 -0.00029 -0.00004 -0.00033 1.28063 D8 0.00224 0.00000 0.00007 -0.00016 -0.00009 0.00215 D9 3.13656 -0.00000 0.00005 -0.00008 -0.00003 3.13653 D10 -0.00419 0.00000 -0.00013 0.00027 0.00014 -0.00405 D11 3.13723 -0.00000 0.00001 0.00000 0.00001 3.13725 D12 -0.00320 0.00000 -0.00010 0.00018 0.00009 -0.00311 D13 -3.12066 0.00000 -0.00008 0.00008 -0.00000 -3.12066 D14 0.00058 -0.00000 0.00001 -0.00001 0.00000 0.00058 D15 -3.13388 -0.00000 0.00004 -0.00010 -0.00006 -3.13393 D16 0.00490 -0.00000 0.00015 -0.00030 -0.00015 0.00475 D17 -3.13653 -0.00000 0.00001 -0.00004 -0.00003 -3.13656 D18 3.11973 -0.00000 0.00014 -0.00019 -0.00005 3.11968 D19 -0.02170 0.00000 -0.00000 0.00007 0.00007 -0.02164 D20 1.79053 0.00000 -0.00005 0.00010 0.00005 1.79057 D21 -0.32553 0.00000 -0.00008 0.00012 0.00004 -0.32549 D22 -2.40032 0.00000 -0.00008 0.00012 0.00004 -2.40028 D23 -1.32162 -0.00000 -0.00003 -0.00003 -0.00006 -1.32168 D24 2.84551 -0.00000 -0.00006 -0.00001 -0.00007 2.84544 D25 0.77071 0.00000 -0.00007 -0.00000 -0.00007 0.77065 D26 0.01018 0.00000 -0.00008 0.00001 -0.00007 0.01011 D27 -3.08552 0.00000 -0.00006 0.00002 -0.00005 -3.08557 D28 -0.00958 0.00000 0.00006 0.00001 0.00007 -0.00951 D29 3.14053 -0.00000 -0.00001 -0.00000 -0.00001 3.14052 D30 1.12867 0.00000 -0.00003 0.00005 0.00002 1.12869 D31 -0.98200 0.00000 -0.00002 0.00005 0.00003 -0.98197 D32 -3.04475 0.00000 0.00001 0.00006 0.00007 -3.04468 D33 -3.06213 0.00000 -0.00001 0.00003 0.00003 -3.06210 D34 1.11038 0.00000 0.00001 0.00003 0.00004 1.11042 D35 -0.95237 0.00000 0.00003 0.00004 0.00008 -0.95229 D36 -0.97589 -0.00000 -0.00002 0.00003 0.00001 -0.97588 D37 -3.08656 -0.00000 -0.00001 0.00003 0.00002 -3.08654 D38 1.13388 -0.00000 0.00002 0.00004 0.00006 1.13393 D39 -0.03948 0.00000 0.00015 -0.00006 0.00009 -0.03939 D40 -3.12933 -0.00000 0.00014 -0.00006 0.00008 -3.12924 D41 1.99802 -0.00000 0.00013 -0.00006 0.00008 1.99809 D42 -1.09182 -0.00000 0.00013 -0.00006 0.00007 -1.09175 D43 -2.18419 -0.00000 0.00022 -0.00009 0.00013 -2.18406 D44 1.00915 -0.00000 0.00021 -0.00009 0.00012 1.00927 D45 0.12394 0.00000 -0.00009 0.00009 0.00000 0.12394 D46 -3.01658 0.00000 -0.00000 0.00007 0.00007 -3.01652 D47 -1.91027 0.00000 -0.00013 0.00009 -0.00003 -1.91031 D48 1.23239 0.00000 -0.00004 0.00007 0.00003 1.23241 D49 2.26694 0.00000 -0.00017 0.00011 -0.00005 2.26689 D50 -0.87359 0.00000 -0.00008 0.00009 0.00001 -0.87358 D51 -3.11136 0.00000 0.00003 0.00001 0.00004 -3.11132 D52 -0.02431 0.00000 0.00004 0.00002 0.00006 -0.02425 D53 -0.01950 0.00000 0.00004 0.00001 0.00005 -0.01946 D54 3.06755 0.00000 0.00005 0.00002 0.00007 3.06762 D55 0.05124 -0.00000 -0.00006 0.00003 -0.00003 0.05121 D56 -3.13122 -0.00000 -0.00002 -0.00003 -0.00006 -3.13127 D57 -3.03973 -0.00000 -0.00007 0.00003 -0.00004 -3.03977 D58 0.06100 -0.00000 -0.00003 -0.00003 -0.00006 0.06093 D59 -3.13962 0.00000 0.00001 0.00001 0.00002 -3.13960 D60 -0.04872 -0.00000 -0.00004 0.00002 -0.00002 -0.04874 D61 0.05452 -0.00000 -0.00000 0.00000 0.00000 0.05452 D62 -3.13776 -0.00000 -0.00005 0.00001 -0.00004 -3.13780 D63 -3.11583 -0.00000 -0.00001 -0.00002 -0.00003 -3.11586 D64 0.07779 -0.00000 0.00000 -0.00001 -0.00001 0.07778 D65 0.07715 -0.00000 0.00004 -0.00003 0.00001 0.07717 D66 -3.01241 -0.00000 0.00005 -0.00002 0.00003 -3.01238 D67 -0.03579 0.00000 -0.00003 0.00000 -0.00003 -0.03581 D68 3.05129 -0.00000 -0.00005 -0.00000 -0.00005 3.05125 D69 3.06690 0.00000 0.00006 -0.00003 0.00003 3.06693 D70 -0.03293 0.00000 0.00003 0.00003 0.00005 -0.03288 D71 0.06642 -0.00000 0.00023 -0.00002 0.00021 0.06663 D72 -3.12741 -0.00000 0.00021 -0.00003 0.00019 -3.12723 D73 -3.07622 -0.00000 0.00015 -0.00000 0.00015 -3.07608 D74 0.01313 -0.00000 0.00013 -0.00001 0.00012 0.01325 D75 0.00456 -0.00000 -0.00001 -0.00003 -0.00004 0.00451 D76 3.13713 -0.00000 0.00006 -0.00001 0.00004 3.13717 D77 -3.13054 -0.00000 -0.00024 -0.00001 -0.00025 -3.13079 D78 0.00203 0.00000 -0.00017 0.00001 -0.00016 0.00186 D79 -3.09195 -0.00000 -0.00200 -0.00003 -0.00204 -3.09398 D80 0.04981 -0.00000 -0.00195 -0.00004 -0.00199 0.04782 D81 0.05916 -0.00000 -0.00208 -0.00005 -0.00213 0.05703 D82 -3.08227 -0.00000 -0.00202 -0.00006 -0.00208 -3.08435 D83 -3.13934 -0.00000 -0.00002 -0.00000 -0.00002 -3.13936 D84 0.00651 -0.00000 -0.00017 -0.00001 -0.00018 0.00634 D85 0.00209 0.00000 -0.00007 0.00000 -0.00007 0.00202 D86 -3.13524 -0.00000 -0.00022 -0.00000 -0.00022 -3.13546 D87 3.13952 0.00000 0.00001 0.00000 0.00002 3.13954 D88 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D89 -0.00191 -0.00000 0.00006 -0.00000 0.00006 -0.00185 D90 3.14078 -0.00000 0.00005 -0.00000 0.00005 3.14083 D91 -0.00072 -0.00000 0.00003 -0.00000 0.00003 -0.00070 D92 -3.14088 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D93 3.13670 0.00000 0.00018 0.00000 0.00018 3.13688 D94 -0.00346 0.00000 0.00012 0.00000 0.00012 -0.00334 D95 -0.00084 0.00000 0.00002 0.00000 0.00002 -0.00082 D96 3.14119 0.00000 -0.00001 0.00000 -0.00000 3.14119 D97 3.13932 0.00000 0.00007 -0.00000 0.00007 3.13939 D98 -0.00183 0.00000 0.00005 0.00000 0.00005 -0.00178 D99 0.00101 -0.00000 -0.00002 -0.00000 -0.00002 0.00099 D100 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00006 -0.00000 0.00002 -0.00000 0.00002 0.00008 D103 0.00038 0.00000 -0.00002 0.00000 -0.00002 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14070 -0.00000 -0.00004 0.00000 -0.00004 -3.14074 D106 -0.00022 -0.00000 -0.00002 0.00000 -0.00002 -0.00024 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.007529 0.000006 NO RMS Displacement 0.001199 0.000004 NO Predicted change in Energy=-9.297043D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331316 7.730070 2 9 0 -0.353474 7.444970 1.378689 3 9 0 2.908317 10.175731 4.807781 4 8 0 2.679080 5.922060 5.014962 5 1 0 1.730371 5.728180 4.973923 6 7 0 5.251657 6.053461 1.657217 7 7 0 4.960483 8.132864 2.522370 8 7 0 4.759411 7.181589 3.478792 9 7 0 1.858579 7.717765 8.755138 10 7 0 -0.059107 9.158504 15.995254 11 6 0 5.251583 7.403568 1.456310 12 6 0 4.934819 5.954207 2.939067 13 6 0 4.384474 7.547882 4.830258 14 6 0 2.867771 7.325202 5.116106 15 6 0 1.981149 8.111041 4.082411 16 6 0 1.171868 7.414018 3.174936 17 6 0 0.426440 8.133964 2.248399 18 6 0 0.414021 9.532746 2.229979 19 6 0 1.243038 10.213656 3.107614 20 6 0 2.014575 9.506383 3.991715 21 6 0 2.512894 7.838943 6.463725 22 6 0 2.175983 7.115811 7.593927 23 6 0 1.756763 5.490081 9.365669 24 6 0 1.630356 6.838458 9.745606 25 6 0 1.269777 7.315651 11.094773 26 6 0 1.080284 6.424678 12.164886 27 6 0 0.738592 6.893898 13.426578 28 6 0 0.580629 8.273742 13.639296 29 6 0 0.769616 9.173915 12.576207 30 6 0 1.110751 8.694481 11.319184 31 6 0 0.227671 8.762006 14.939321 32 1 0 5.477770 7.860444 0.502574 33 1 0 4.822126 5.044627 3.509805 34 1 0 1.143969 6.332478 3.136910 35 1 0 -0.282503 10.036773 1.561243 36 1 0 2.513694 8.915668 6.589384 37 1 0 1.613726 4.611579 9.978666 38 1 0 1.201179 5.356590 12.025056 39 1 0 0.594919 6.199719 14.246658 40 1 0 0.648088 10.238596 12.740862 41 1 0 1.256946 9.383453 10.496192 42 1 0 4.636189 8.596644 4.966615 43 1 0 4.952423 6.938658 5.536869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156566 0.000000 3 F 5.704502 5.463973 0.000000 4 O 2.823433 4.973743 4.264879 0.000000 5 H 2.820339 4.496163 4.603897 0.969186 0.000000 6 N 6.844544 5.781987 5.693014 4.232006 4.848278 7 N 6.535324 5.478992 3.688874 4.038003 4.714471 8 N 5.306603 5.533660 3.762665 2.876458 3.677349 9 N 2.616868 7.705815 4.767093 4.229267 4.274631 10 N 9.379006 14.719607 11.618947 11.770262 11.680715 11 C 7.287014 5.605748 4.940459 4.634289 5.251615 12 C 5.562481 5.711672 5.041832 3.065735 3.802659 13 C 4.264991 5.862770 3.014156 2.363425 3.221213 14 C 3.359172 4.935489 2.867441 1.419381 1.965802 15 C 4.590325 3.633762 2.376709 2.479596 2.556504 16 C 5.108757 2.356720 3.648081 2.807725 2.527910 17 C 6.400927 1.356236 4.108401 4.197711 3.862190 18 C 7.142478 2.381713 3.644173 5.091530 4.872036 19 C 6.788129 3.633684 2.380159 4.911007 4.882633 20 C 5.606534 4.084726 1.383027 3.786288 3.914119 21 C 2.829118 5.850544 2.891209 2.408521 2.699476 22 C 1.789683 6.718309 4.202622 2.886037 2.998085 23 C 1.696442 8.489201 6.637450 4.468325 4.398275 24 C 2.575633 8.620252 6.095301 4.931390 4.900172 25 C 4.010470 9.851597 7.098672 6.394712 6.340112 26 C 4.697685 10.928802 8.458079 7.343718 7.253804 27 C 6.079807 12.109827 9.474270 8.687074 8.590105 28 C 6.791815 12.324038 9.329060 9.182214 9.104422 29 C 6.343063 11.385736 8.119490 8.449440 8.401837 30 C 5.033077 10.125151 6.915470 7.063229 7.031729 31 C 8.218705 13.636827 10.575093 10.609788 10.524798 32 H 8.337926 5.911312 5.522450 5.652579 6.211482 33 H 4.988356 6.090167 5.628110 2.761889 3.488529 34 H 4.813406 2.563457 4.547012 2.460099 2.020807 35 H 8.139431 2.599194 4.554190 6.134331 5.853377 36 H 3.776423 6.126577 2.217565 3.386421 3.658332 37 H 2.427493 9.265936 7.705440 5.243157 5.129118 38 H 4.404761 10.960082 8.844632 7.186472 7.080721 39 H 6.762138 12.962820 10.500137 9.468106 9.353888 40 H 7.178466 11.743357 8.249022 9.080030 9.046575 41 H 4.991971 9.459388 5.976015 6.636836 6.639323 42 H 4.933685 6.252704 2.346122 3.314516 4.083126 43 H 3.884655 6.760130 3.897253 2.544396 3.487662 6 7 8 9 10 6 N 0.000000 7 N 2.270945 0.000000 8 N 2.198435 1.363853 0.000000 9 N 8.041354 6.974346 6.045010 0.000000 10 N 15.602078 14.414119 13.556849 7.627092 0.000000 11 C 1.364973 1.324045 2.093308 8.055065 15.577681 12 C 1.324152 2.218297 1.352234 6.811760 14.341229 13 C 3.612962 2.449559 1.449555 4.670512 12.124218 14 C 4.389095 3.429173 2.505938 3.796726 11.414179 15 C 4.561954 3.363129 2.991150 4.690850 12.131598 16 C 4.560621 3.911034 3.607882 5.630496 12.996888 17 C 5.287789 4.542313 4.603859 6.675469 13.793530 18 C 5.986335 4.766076 5.096066 6.925215 13.778487 19 C 5.956501 4.300187 4.657905 6.205070 12.996161 20 C 5.277429 3.567058 3.633440 5.090549 12.186310 21 C 5.813027 4.648801 3.793254 2.386082 9.960246 22 C 6.769999 5.874395 4.859297 1.345922 8.930315 23 C 8.482447 8.004927 6.821467 2.312075 7.791413 24 C 8.896746 8.058558 7.012966 1.343984 6.877137 25 C 10.320657 9.368844 8.378466 2.445869 5.401552 26 C 11.311467 10.533374 9.463463 3.728834 4.841873 27 C 12.632971 11.758450 10.733509 4.873959 3.516086 28 C 13.050609 11.949436 11.040420 5.079101 2.596653 29 C 12.208615 10.941973 10.131673 4.231641 3.518083 30 C 10.838621 9.618721 8.779141 2.843863 4.842470 31 C 14.456519 13.303232 12.424899 6.480310 1.163808 32 H 2.156274 2.102707 3.136042 9.012420 16.503489 33 H 2.152748 3.245207 2.138106 6.591039 14.022727 34 H 4.374979 4.264367 3.729516 5.830452 13.220092 35 H 6.819304 5.660171 6.103275 7.855836 14.462433 36 H 6.325737 4.810422 4.210233 2.560203 9.754419 37 H 9.195656 8.899246 7.664767 3.347441 7.724781 38 H 11.152762 10.589670 9.435586 4.086525 5.639623 39 H 13.423883 12.659152 11.586803 5.835931 3.498536 40 H 12.710444 11.289306 10.584621 4.868867 3.501113 41 H 10.255440 8.880427 8.146126 2.483495 5.658824 42 H 4.218851 2.508902 2.056984 4.779169 11.999683 43 H 3.990591 3.242437 2.081334 4.531681 11.807666 11 12 13 14 15 11 C 0.000000 12 C 2.097511 0.000000 13 C 3.486578 2.533630 0.000000 14 C 4.368387 3.300275 1.559385 0.000000 15 C 4.253547 3.831884 2.579224 1.572313 0.000000 16 C 4.426947 4.043079 3.616469 2.579170 1.401530 17 C 4.943975 5.055082 4.761882 3.852004 2.404422 18 C 5.341720 5.809162 5.144476 4.384503 2.812230 19 C 5.166414 5.639199 4.465700 3.875173 2.432289 20 C 4.618261 4.717399 3.186739 2.598028 1.398686 21 C 5.723999 4.673453 2.501147 1.485241 2.455086 22 C 6.871132 5.534277 3.563983 2.581087 3.655022 23 C 8.856249 7.184474 5.631106 4.760335 5.901915 24 C 9.063391 7.617765 5.678828 4.816678 5.815007 25 C 10.428925 9.044424 6.999958 6.188549 7.093090 26 C 11.533931 10.009722 8.122563 7.327439 8.305528 27 C 12.802896 11.334868 9.360388 8.589725 9.504675 28 C 13.076703 11.782789 9.622643 8.875557 9.660331 29 C 12.119169 10.981343 8.701201 7.967000 8.645351 30 C 10.774471 9.610357 7.357861 6.590920 7.312242 31 C 14.452565 13.192690 10.997557 10.272784 11.016848 32 H 1.081439 3.140865 4.474578 5.327594 5.010428 33 H 3.156877 1.079711 2.863812 3.405984 4.219232 34 H 4.565539 3.814810 3.852987 2.806103 2.181313 35 H 6.129510 6.766550 6.217854 5.469360 3.897288 36 H 6.010901 5.287430 2.909498 2.196702 2.686251 37 H 9.677797 7.898624 6.542554 5.707965 6.866372 38 H 11.501925 9.841363 8.167022 7.374724 8.442806 39 H 13.664800 12.114315 10.239475 9.476262 10.434879 40 H 12.512819 11.524202 9.153041 8.458827 9.015116 41 H 10.079510 9.077258 6.727076 5.981344 6.578761 42 H 3.758242 3.344040 1.087132 2.183166 2.840223 43 H 4.117839 2.778134 1.092254 2.161535 3.509758 16 17 18 19 20 16 C 0.000000 17 C 1.390128 0.000000 18 C 2.440551 1.398959 0.000000 19 C 2.801352 2.393784 1.386056 0.000000 20 C 2.399015 2.728526 2.380374 1.370087 0.000000 21 C 3.577016 4.712674 5.019844 4.302938 3.023163 22 C 4.541437 5.715960 6.141500 5.531187 4.326294 23 C 6.509132 7.708139 8.310485 7.857438 6.713906 24 C 6.611746 7.702977 8.076095 7.456871 6.353953 25 C 7.921053 8.924079 9.177821 8.496697 7.470440 26 C 9.044688 10.083942 10.431029 9.819217 8.784676 27 C 10.273968 11.251084 11.507940 10.851557 9.872682 28 C 10.516251 11.392798 11.479781 10.729324 9.831146 29 C 9.573032 10.385705 10.358553 9.537266 8.680666 30 C 8.244519 9.113814 9.154331 8.351963 7.427509 31 C 11.878945 12.708007 12.734054 11.963593 11.117428 32 H 5.087397 5.351510 5.605540 5.500618 5.184298 33 H 4.364691 5.518804 6.419700 6.300039 5.293566 34 H 1.082567 2.132991 3.405446 3.882553 3.400341 35 H 3.405591 2.143704 1.089219 2.179410 3.386011 36 H 3.964077 4.879737 4.877891 3.927093 2.710341 37 H 7.371542 8.577521 9.257393 8.873107 7.743602 38 H 9.086170 10.192990 10.677239 10.154488 9.078379 39 H 11.153045 12.154337 12.471662 11.857911 10.867995 40 H 9.987969 10.703755 10.537156 9.651635 8.885437 41 H 7.581998 8.383141 8.310420 7.435087 6.549606 42 H 4.075566 5.032371 5.117828 4.193339 2.941245 43 H 4.483000 5.720780 6.185621 5.512389 4.196626 21 22 23 24 25 21 C 0.000000 22 C 1.383396 0.000000 23 C 3.809221 2.440864 0.000000 24 C 3.542681 2.237042 1.406574 0.000000 25 C 4.823462 3.621750 2.561184 1.475799 0.000000 26 C 6.046136 4.750989 3.027659 2.515295 1.405305 27 C 7.247247 6.011253 4.415695 3.787858 2.428445 28 C 7.443892 6.358652 5.234115 4.280513 2.804900 29 C 6.494891 5.571066 4.985243 3.769289 2.428570 30 C 5.125763 4.183833 3.808115 2.488164 1.405995 31 C 8.826666 7.775647 6.641477 5.713339 4.237744 32 H 6.657798 7.857707 9.900453 10.063831 11.410464 33 H 4.676151 5.288849 6.624653 7.231213 8.678046 34 H 3.900139 4.641515 6.315266 6.645860 8.019354 35 H 6.056322 7.139289 9.259594 8.992889 10.035053 36 H 1.084033 2.088693 4.473852 3.880313 4.940235 37 H 4.855841 3.503469 1.080736 2.239103 2.945505 38 H 6.229854 4.866211 2.720080 2.752457 2.169804 39 H 8.181671 6.899117 5.067299 4.662573 3.411028 40 H 6.974115 6.211053 5.930386 4.636523 3.411702 41 H 4.497078 3.796047 4.084881 2.679518 2.152736 42 H 2.706258 3.892075 6.106841 5.913122 7.108305 43 H 2.760594 3.459984 5.193296 5.362801 6.677897 26 27 28 29 30 26 C 0.000000 27 C 1.388808 0.000000 28 C 2.417142 1.405052 0.000000 29 C 2.797142 2.433634 1.405769 0.000000 30 C 2.422425 2.796732 2.416810 1.387925 0.000000 31 C 3.726599 2.457490 1.432845 2.459204 3.726899 32 H 12.546268 13.799417 14.025915 13.025534 11.694680 33 H 9.529762 10.882897 11.446575 10.755162 9.385209 34 H 9.028672 10.312943 10.695138 9.864797 8.516441 35 H 11.284577 12.316918 12.236530 11.098689 9.947881 36 H 6.272633 7.347501 7.338261 6.241038 4.938440 37 H 2.889887 4.226457 5.280051 5.317391 4.326669 38 H 1.083965 2.131095 3.391258 3.880978 3.412909 39 H 2.149409 1.084001 2.161172 3.415666 3.880724 40 H 3.881302 3.415465 2.161570 1.084170 2.149305 41 H 3.401485 3.879915 3.401172 2.146592 1.083223 42 H 8.317272 9.468980 9.579522 8.555087 7.265908 43 H 7.693390 8.944601 9.302922 8.487905 7.160763 31 32 33 34 35 31 C 0.000000 32 H 15.388178 0.000000 33 H 12.867081 4.171586 0.000000 34 H 12.084664 5.296814 3.914901 0.000000 35 H 13.448356 6.248035 7.401057 4.270755 0.000000 36 H 8.658578 6.851898 5.458720 4.524223 5.861552 37 H 6.614778 10.736959 7.233777 7.070487 10.192224 38 H 4.586667 12.542971 9.258406 8.941743 11.558409 39 H 2.679547 14.679922 11.596704 11.124099 13.282041 40 H 2.681472 13.370009 11.384740 10.379766 11.220099 41 H 4.602934 10.954785 8.963566 7.967449 9.090107 42 H 10.904918 4.601947 3.843656 4.546413 6.153378 43 H 10.679606 5.144882 2.777286 4.542200 7.266937 36 37 38 39 40 36 H 0.000000 37 H 5.551789 0.000000 38 H 6.628444 2.216517 0.000000 39 H 8.348169 4.666466 2.452332 0.000000 40 H 6.562873 6.342357 4.965105 4.310774 0.000000 41 H 4.130543 4.813097 4.307687 4.963914 2.478007 42 H 2.690751 7.080726 8.492281 10.401746 8.890437 43 H 3.311157 6.024264 7.659722 9.767000 9.017450 41 42 43 41 H 0.000000 42 H 6.527984 0.000000 43 H 6.650448 1.781604 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098555 0.0578092 0.0546344 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5942268812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.001777 -0.000965 0.000525 Rot= 1.000000 0.000016 -0.000005 -0.000065 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3363 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1721 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906355 A.U. after 8 cycles NFock= 8 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 -0.000009145 -0.000002339 0.000000855 2 9 -0.000000424 0.000001588 0.000000435 3 9 0.000003379 -0.000001653 0.000005671 4 8 0.000002258 -0.000006829 -0.000003528 5 1 -0.000002746 0.000001015 0.000002952 6 7 0.000015258 -0.000001689 0.000003000 7 7 0.000004695 0.000000165 -0.000001167 8 7 0.000004021 -0.000001407 -0.000000228 9 7 -0.000001579 -0.000003294 -0.000000732 10 7 -0.000000764 -0.000000564 -0.000001559 11 6 -0.000013989 0.000003094 -0.000000642 12 6 -0.000014114 -0.000000945 -0.000005804 13 6 0.000000898 -0.000002014 0.000003783 14 6 -0.000010669 0.000013354 -0.000005309 15 6 0.000009395 -0.000009109 0.000006286 16 6 -0.000000210 0.000003351 -0.000002225 17 6 -0.000001640 0.000004180 -0.000000786 18 6 -0.000001014 -0.000002761 0.000000148 19 6 0.000001837 0.000000995 0.000002666 20 6 -0.000004379 0.000000179 -0.000005988 21 6 0.000002720 -0.000003802 0.000000178 22 6 0.000008320 0.000006377 0.000000702 23 6 0.000008066 -0.000002267 -0.000003598 24 6 -0.000005152 0.000003721 0.000003652 25 6 0.000000336 0.000000346 -0.000000625 26 6 0.000000997 -0.000000479 -0.000001975 27 6 -0.000000303 0.000002218 0.000001389 28 6 -0.000000704 -0.000002099 -0.000001912 29 6 0.000000800 -0.000000277 0.000000636 30 6 0.000001850 -0.000001614 -0.000000522 31 6 0.000005484 -0.000000152 0.000004717 32 1 0.000000010 -0.000000736 -0.000000699 33 1 -0.000002228 0.000000027 0.000000116 34 1 -0.000001175 0.000000829 0.000000689 35 1 -0.000000363 0.000001118 -0.000000287 36 1 -0.000002300 0.000002059 -0.000001125 37 1 -0.000000329 -0.000000754 0.000000141 38 1 0.000000011 -0.000000643 -0.000000041 39 1 0.000000324 -0.000000652 0.000000334 40 1 0.000001208 -0.000000201 0.000000683 41 1 0.000000927 0.000000067 0.000000056 42 1 -0.000000708 0.000001114 -0.000001279 43 1 0.000001141 0.000000483 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015258 RMS 0.000003945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010997 RMS 0.000002028 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= -8.12D-09 DEPred=-9.30D-09 R= 8.73D-01 Trust test= 8.73D-01 RLast= 4.22D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00237 0.00517 0.00907 0.01097 Eigenvalues --- 0.01205 0.01468 0.01495 0.01619 0.01733 Eigenvalues --- 0.01748 0.01761 0.01948 0.02015 0.02018 Eigenvalues --- 0.02025 0.02083 0.02088 0.02099 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02212 Eigenvalues --- 0.02245 0.02318 0.02340 0.02414 0.02447 Eigenvalues --- 0.02458 0.03414 0.04216 0.04437 0.04989 Eigenvalues --- 0.05501 0.06444 0.06774 0.07381 0.07932 Eigenvalues --- 0.08182 0.08239 0.09504 0.12496 0.13077 Eigenvalues --- 0.15629 0.15788 0.15916 0.15983 0.15999 Eigenvalues --- 0.16003 0.16007 0.16008 0.16030 0.16105 Eigenvalues --- 0.16465 0.17785 0.20377 0.21591 0.22035 Eigenvalues --- 0.22951 0.22991 0.23195 0.23681 0.23820 Eigenvalues --- 0.23877 0.24059 0.24284 0.24826 0.24955 Eigenvalues --- 0.25036 0.25065 0.25335 0.25771 0.25788 Eigenvalues --- 0.26648 0.28287 0.31135 0.32820 0.33450 Eigenvalues --- 0.34415 0.34668 0.35011 0.35105 0.35298 Eigenvalues --- 0.35377 0.35396 0.35515 0.35565 0.35704 Eigenvalues --- 0.35904 0.35938 0.36293 0.37150 0.38832 Eigenvalues --- 0.38958 0.39867 0.40818 0.41234 0.41908 Eigenvalues --- 0.42647 0.43587 0.44591 0.44684 0.45143 Eigenvalues --- 0.45374 0.45897 0.46107 0.46341 0.47921 Eigenvalues --- 0.48284 0.49938 0.50619 0.50671 0.51108 Eigenvalues --- 0.52521 0.53454 0.53982 0.54845 0.55285 Eigenvalues --- 0.58800 0.64278 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.29792683D-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: 1.10456 -0.10456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015341 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 3.38201 0.00000 0.00000 0.00001 0.00002 3.38203 R2 3.20581 -0.00000 0.00000 -0.00001 -0.00000 3.20581 R3 2.56291 -0.00000 -0.00000 0.00000 -0.00000 2.56291 R4 2.61354 0.00000 0.00000 0.00002 0.00002 2.61357 R5 1.83150 0.00000 -0.00000 -0.00000 -0.00000 1.83149 R6 2.68224 0.00001 -0.00000 0.00001 0.00001 2.68225 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R12 2.73926 0.00000 -0.00000 0.00000 0.00000 2.73926 R13 2.54342 -0.00000 -0.00000 0.00000 -0.00000 2.54342 R14 2.53976 0.00000 0.00000 -0.00000 -0.00000 2.53976 R15 2.19928 -0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94681 0.00000 -0.00000 0.00000 -0.00000 2.94681 R19 2.05438 0.00000 -0.00000 0.00000 -0.00000 2.05438 R20 2.06406 0.00000 -0.00000 0.00000 -0.00000 2.06406 R21 2.97124 -0.00001 0.00000 -0.00002 -0.00002 2.97122 R22 2.80670 -0.00000 0.00000 0.00001 0.00001 2.80671 R23 2.64851 0.00000 -0.00000 -0.00000 -0.00000 2.64851 R24 2.64313 -0.00000 -0.00000 -0.00000 -0.00001 2.64313 R25 2.62696 0.00000 -0.00000 0.00000 0.00000 2.62696 R26 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64365 -0.00000 0.00000 -0.00000 0.00000 2.64365 R28 2.61927 0.00000 -0.00000 0.00001 0.00000 2.61927 R29 2.05832 0.00000 -0.00000 0.00000 -0.00000 2.05832 R30 2.58909 -0.00000 -0.00000 -0.00001 -0.00001 2.58908 R31 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R32 2.04853 0.00000 -0.00000 0.00000 -0.00000 2.04853 R33 2.65804 0.00000 -0.00000 0.00000 0.00000 2.65804 R34 2.04229 0.00000 -0.00000 -0.00000 -0.00000 2.04229 R35 2.78886 -0.00000 0.00000 -0.00000 0.00000 2.78886 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 -0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04846 0.00000 -0.00000 -0.00000 -0.00000 2.04846 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70768 0.00000 -0.00000 0.00000 -0.00000 2.70768 R44 2.62280 0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04699 A1 1.55053 0.00000 -0.00000 0.00000 0.00000 1.55053 A2 1.90806 -0.00000 0.00000 -0.00001 -0.00001 1.90805 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11261 -0.00000 -0.00000 -0.00001 -0.00001 2.11260 A7 2.25886 0.00000 0.00000 0.00001 0.00001 2.25887 A8 1.96412 0.00000 0.00000 0.00000 0.00001 1.96413 A9 2.01121 0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15037 -0.00000 0.00000 -0.00000 0.00000 2.15037 A11 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21409 0.00000 0.00000 0.00001 0.00001 2.21410 A14 2.14138 -0.00000 -0.00000 -0.00001 -0.00001 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87635 -0.00000 0.00000 -0.00001 -0.00001 1.87634 A17 1.90468 0.00000 0.00000 0.00002 0.00002 1.90470 A18 1.91768 0.00000 0.00000 -0.00001 -0.00001 1.91767 A19 1.88337 0.00000 -0.00000 0.00001 0.00000 1.88338 A20 1.91404 -0.00000 -0.00000 0.00000 0.00000 1.91404 A21 1.83113 0.00000 -0.00000 -0.00001 -0.00001 1.83112 A22 1.95225 0.00000 -0.00000 0.00001 0.00001 1.95225 A23 1.95501 0.00000 0.00000 0.00001 0.00001 1.95502 A24 1.93540 -0.00000 0.00000 -0.00001 -0.00001 1.93539 A25 1.92765 -0.00000 0.00001 -0.00002 -0.00001 1.92764 A26 1.86388 0.00000 -0.00001 0.00002 0.00001 1.86389 A27 2.09755 0.00001 -0.00000 0.00002 0.00001 2.09756 A28 2.12675 -0.00001 0.00000 -0.00001 -0.00001 2.12675 A29 2.05777 -0.00000 0.00000 -0.00001 -0.00000 2.05777 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13469 -0.00000 -0.00001 -0.00001 -0.00002 2.13467 A32 2.07165 0.00000 0.00000 0.00002 0.00002 2.07167 A33 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13101 0.00000 -0.00000 0.00000 -0.00000 2.13101 A36 2.06866 -0.00000 -0.00000 0.00000 0.00000 2.06866 A37 2.06740 -0.00000 -0.00000 -0.00000 -0.00001 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08496 -0.00000 0.00000 -0.00001 -0.00001 2.08495 A40 2.04879 -0.00001 0.00000 -0.00002 -0.00002 2.04877 A41 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08843 A42 2.14525 0.00000 -0.00000 0.00001 0.00001 2.14526 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 -0.00000 -0.00001 -0.00001 2.03595 A45 2.00940 -0.00000 0.00000 0.00001 0.00001 2.00941 A46 1.96124 -0.00000 -0.00000 -0.00001 -0.00001 1.96123 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12764 0.00000 0.00000 0.00001 0.00001 2.12765 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09862 -0.00000 -0.00000 0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 0.00000 2.23209 A52 1.99639 -0.00000 -0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A54 2.18813 0.00000 0.00000 -0.00000 0.00000 2.18813 A55 2.12244 -0.00000 0.00000 0.00000 0.00001 2.12244 A56 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 -0.00000 0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10767 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A62 2.09848 -0.00000 -0.00000 0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 0.00000 2.09377 A64 2.09353 -0.00000 -0.00000 0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 -0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 0.00000 2.10728 A71 2.07970 0.00000 -0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 -0.00000 0.00000 0.00000 2.09621 A73 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 A74 3.14149 -0.00000 0.00000 -0.00004 -0.00003 3.14146 D1 -0.00634 -0.00000 0.00000 -0.00005 -0.00005 -0.00639 D2 3.08727 -0.00000 0.00000 -0.00004 -0.00004 3.08723 D3 0.00104 0.00000 0.00000 0.00005 0.00005 0.00109 D4 3.13689 0.00000 0.00002 0.00001 0.00003 3.13693 D5 -2.91089 -0.00000 -0.00003 -0.00017 -0.00020 -2.91108 D6 -0.81136 -0.00000 -0.00002 -0.00019 -0.00021 -0.81158 D7 1.28063 0.00000 -0.00003 -0.00015 -0.00018 1.28045 D8 0.00215 0.00001 -0.00001 0.00011 0.00010 0.00224 D9 3.13653 0.00000 -0.00000 0.00004 0.00003 3.13656 D10 -0.00405 -0.00001 0.00001 -0.00014 -0.00013 -0.00418 D11 3.13725 -0.00000 0.00000 -0.00002 -0.00002 3.13723 D12 -0.00311 -0.00000 0.00001 -0.00007 -0.00006 -0.00317 D13 -3.12066 0.00000 -0.00000 -0.00006 -0.00006 -3.12072 D14 0.00058 -0.00000 0.00000 -0.00003 -0.00003 0.00055 D15 -3.13393 0.00000 -0.00001 0.00004 0.00004 -3.13390 D16 0.00475 0.00001 -0.00002 0.00014 0.00012 0.00487 D17 -3.13656 0.00000 -0.00000 0.00002 0.00002 -3.13654 D18 3.11968 0.00000 -0.00001 0.00013 0.00013 3.11980 D19 -0.02164 -0.00000 0.00001 0.00002 0.00002 -0.02161 D20 1.79057 0.00000 0.00000 0.00009 0.00009 1.79067 D21 -0.32549 0.00000 0.00000 0.00011 0.00011 -0.32538 D22 -2.40028 0.00000 0.00000 0.00010 0.00011 -2.40018 D23 -1.32168 0.00000 -0.00001 0.00009 0.00009 -1.32159 D24 2.84544 0.00000 -0.00001 0.00011 0.00011 2.84554 D25 0.77065 0.00000 -0.00001 0.00011 0.00010 0.77075 D26 0.01011 0.00000 -0.00001 0.00004 0.00004 0.01015 D27 -3.08557 0.00000 -0.00000 0.00003 0.00003 -3.08554 D28 -0.00951 0.00000 0.00001 -0.00001 0.00000 -0.00951 D29 3.14052 -0.00000 -0.00000 -0.00002 -0.00002 3.14049 D30 1.12869 0.00000 0.00000 0.00001 0.00001 1.12871 D31 -0.98197 0.00000 0.00000 0.00001 0.00002 -0.98195 D32 -3.04468 0.00000 0.00001 0.00001 0.00001 -3.04466 D33 -3.06210 0.00000 0.00000 -0.00001 -0.00001 -3.06211 D34 1.11042 -0.00000 0.00000 -0.00001 -0.00000 1.11042 D35 -0.95229 -0.00000 0.00001 -0.00002 -0.00001 -0.95230 D36 -0.97588 0.00000 0.00000 -0.00001 -0.00001 -0.97589 D37 -3.08654 -0.00000 0.00000 -0.00001 -0.00001 -3.08655 D38 1.13393 -0.00000 0.00001 -0.00002 -0.00001 1.13392 D39 -0.03939 -0.00000 0.00001 -0.00004 -0.00003 -0.03942 D40 -3.12924 -0.00000 0.00001 -0.00002 -0.00001 -3.12925 D41 1.99809 0.00000 0.00001 -0.00005 -0.00004 1.99805 D42 -1.09175 0.00000 0.00001 -0.00003 -0.00002 -1.09178 D43 -2.18406 -0.00000 0.00001 -0.00006 -0.00005 -2.18411 D44 1.00927 -0.00000 0.00001 -0.00004 -0.00003 1.00924 D45 0.12394 -0.00000 0.00000 0.00012 0.00012 0.12407 D46 -3.01652 -0.00000 0.00001 0.00009 0.00010 -3.01642 D47 -1.91031 0.00000 -0.00000 0.00014 0.00013 -1.91017 D48 1.23241 0.00000 0.00000 0.00011 0.00011 1.23252 D49 2.26689 0.00000 -0.00001 0.00015 0.00014 2.26703 D50 -0.87358 0.00000 0.00000 0.00012 0.00012 -0.87346 D51 -3.11132 0.00000 0.00000 0.00002 0.00002 -3.11130 D52 -0.02425 0.00000 0.00001 0.00004 0.00005 -0.02420 D53 -0.01946 0.00000 0.00000 0.00000 0.00001 -0.01945 D54 3.06762 0.00000 0.00001 0.00002 0.00003 3.06764 D55 0.05121 -0.00000 -0.00000 -0.00003 -0.00003 0.05118 D56 -3.13127 0.00000 -0.00001 -0.00004 -0.00005 -3.13132 D57 -3.03977 -0.00000 -0.00000 -0.00001 -0.00001 -3.03978 D58 0.06093 0.00000 -0.00001 -0.00002 -0.00003 0.06090 D59 -3.13960 -0.00000 0.00000 0.00000 0.00001 -3.13959 D60 -0.04874 0.00000 -0.00000 0.00002 0.00002 -0.04872 D61 0.05452 -0.00000 0.00000 -0.00001 -0.00001 0.05451 D62 -3.13780 -0.00000 -0.00000 -0.00000 -0.00000 -3.13781 D63 -3.11586 -0.00000 -0.00000 -0.00000 -0.00001 -3.11587 D64 0.07778 -0.00000 -0.00000 -0.00002 -0.00002 0.07776 D65 0.07717 -0.00000 0.00000 -0.00002 -0.00001 0.07715 D66 -3.01238 -0.00000 0.00000 -0.00004 -0.00003 -3.01241 D67 -0.03581 0.00000 -0.00000 -0.00001 -0.00001 -0.03582 D68 3.05125 0.00000 -0.00001 0.00001 0.00001 3.05126 D69 3.06693 0.00000 0.00000 0.00001 0.00001 3.06694 D70 -0.03288 -0.00000 0.00001 0.00003 0.00003 -0.03285 D71 0.06663 -0.00000 0.00002 -0.00007 -0.00005 0.06658 D72 -3.12723 -0.00000 0.00002 -0.00005 -0.00004 -3.12726 D73 -3.07608 -0.00000 0.00002 -0.00004 -0.00002 -3.07610 D74 0.01325 -0.00000 0.00001 -0.00002 -0.00001 0.01324 D75 0.00451 -0.00000 -0.00000 -0.00004 -0.00004 0.00447 D76 3.13717 -0.00000 0.00000 -0.00002 -0.00001 3.13716 D77 -3.13079 -0.00000 -0.00003 0.00000 -0.00003 -3.13082 D78 0.00186 0.00000 -0.00002 0.00002 0.00000 0.00186 D79 -3.09398 0.00000 -0.00021 0.00001 -0.00020 -3.09418 D80 0.04782 0.00000 -0.00021 0.00001 -0.00020 0.04762 D81 0.05703 -0.00000 -0.00022 -0.00001 -0.00023 0.05680 D82 -3.08435 -0.00000 -0.00022 -0.00001 -0.00023 -3.08458 D83 -3.13936 -0.00000 -0.00000 -0.00000 -0.00001 -3.13937 D84 0.00634 -0.00000 -0.00002 -0.00000 -0.00002 0.00632 D85 0.00202 0.00000 -0.00001 0.00000 -0.00000 0.00202 D86 -3.13546 0.00000 -0.00002 0.00000 -0.00002 -3.13548 D87 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D89 -0.00185 -0.00000 0.00001 -0.00000 0.00000 -0.00185 D90 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D91 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D92 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D93 3.13688 -0.00000 0.00002 -0.00000 0.00001 3.13689 D94 -0.00334 0.00000 0.00001 -0.00000 0.00001 -0.00333 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D97 3.13939 0.00000 0.00001 -0.00000 0.00001 3.13940 D98 -0.00178 0.00000 0.00001 0.00000 0.00001 -0.00177 D99 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D105 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000604 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-4.263016D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178163 5.331304 7.730110 2 9 0 -0.353319 7.444958 1.378405 3 9 0 2.908137 10.175693 4.807846 4 8 0 2.678962 5.922043 5.014933 5 1 0 1.730254 5.728138 4.974027 6 7 0 5.251775 6.053532 1.657306 7 7 0 4.960542 8.132913 2.522488 8 7 0 4.759334 7.181612 3.478857 9 7 0 1.858443 7.717748 8.755129 10 7 0 -0.058987 9.158519 15.995304 11 6 0 5.251735 7.403646 1.456436 12 6 0 4.934694 5.954240 2.939091 13 6 0 4.384334 7.547887 4.830311 14 6 0 2.867621 7.325192 5.116086 15 6 0 1.981059 8.111014 4.082341 16 6 0 1.171868 7.413995 3.174786 17 6 0 0.426517 8.133946 2.248189 18 6 0 0.414102 9.532729 2.229774 19 6 0 1.243035 10.213638 3.107492 20 6 0 2.014471 9.506355 3.991666 21 6 0 2.512687 7.838937 6.463692 22 6 0 2.175878 7.115805 7.593923 23 6 0 1.756927 5.490072 9.365732 24 6 0 1.630365 6.838446 9.745634 25 6 0 1.269806 7.315637 11.094808 26 6 0 1.080230 6.424662 12.164903 27 6 0 0.738568 6.893888 13.426602 28 6 0 0.580717 8.273741 13.639344 29 6 0 0.769783 9.173917 12.576270 30 6 0 1.110888 8.694477 11.319243 31 6 0 0.227793 8.762008 14.939376 32 1 0 5.478074 7.860549 0.502748 33 1 0 4.821876 5.044647 3.509783 34 1 0 1.143981 6.332456 3.136773 35 1 0 -0.282346 10.036753 1.560957 36 1 0 2.513374 8.915667 6.589309 37 1 0 1.614042 4.611571 9.978766 38 1 0 1.201022 5.356566 12.025056 39 1 0 0.594826 6.199705 14.246667 40 1 0 0.648342 10.238604 12.740943 41 1 0 1.257145 9.383451 10.496263 42 1 0 4.636021 8.596656 4.966672 43 1 0 4.952259 6.938681 5.536956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156822 0.000000 3 F 5.704436 5.463980 0.000000 4 O 2.823465 4.973765 4.264850 0.000000 5 H 2.820300 4.496360 4.603887 0.969185 0.000000 6 N 6.844534 5.781949 5.693044 4.232058 4.848467 7 N 6.535286 5.478990 3.688926 4.038049 4.714632 8 N 5.306528 5.533577 3.762667 2.876456 3.677425 9 N 2.616868 7.705996 4.767011 4.229288 4.274543 10 N 9.379011 14.719941 11.618850 11.770288 11.680644 11 C 7.287005 5.605750 4.940511 4.634352 5.251820 12 C 5.562407 5.711485 5.041810 3.065695 3.802700 13 C 4.264887 5.862731 3.014137 2.363419 3.221224 14 C 3.359176 4.935490 2.867404 1.419385 1.965800 15 C 4.590409 3.633762 2.376706 2.479595 2.556581 16 C 5.108935 2.356722 3.648081 2.807739 2.528079 17 C 6.401134 1.356235 4.108408 4.197725 3.862361 18 C 7.142659 2.381712 3.644183 5.091538 4.872175 19 C 6.788243 3.633687 2.380170 4.911009 4.882730 20 C 5.606586 4.084719 1.383041 3.786280 3.914171 21 C 2.829123 5.850587 2.891131 2.408533 2.699403 22 C 1.789691 6.718471 4.202540 2.886061 2.998008 23 C 1.696440 8.489530 6.637369 4.468355 4.398234 24 C 2.575635 8.620521 6.095217 4.931417 4.900101 25 C 4.010472 9.851891 7.098587 6.394740 6.340041 26 C 4.697689 10.929072 8.458000 7.343748 7.253715 27 C 6.079813 12.110118 9.474188 8.687104 8.590019 28 C 6.791820 12.324364 9.328969 9.182242 9.104353 29 C 6.343066 11.386082 8.119392 8.449466 8.401786 30 C 5.033079 10.125486 6.915374 7.063254 7.031681 31 C 8.218709 13.637164 10.575001 10.609815 10.524729 32 H 8.337941 5.911399 5.522530 5.652668 6.211737 33 H 4.988241 6.089903 5.628054 2.761772 3.488453 34 H 4.813583 2.563479 4.546999 2.460100 2.020995 35 H 8.139644 2.599186 4.554204 6.134341 5.853526 36 H 3.776433 6.126536 2.217457 3.386423 3.658245 37 H 2.427489 9.266327 7.705358 5.243188 5.129097 38 H 4.404771 10.960317 8.844566 7.186507 7.080619 39 H 6.762144 12.963094 10.500058 9.468137 9.353791 40 H 7.178468 11.743725 8.248919 9.080052 9.046537 41 H 4.991971 9.459741 5.975911 6.636858 6.639295 42 H 4.933576 6.252646 2.346096 3.314508 4.083128 43 H 3.884481 6.760106 3.897215 2.544394 3.487639 6 7 8 9 10 6 N 0.000000 7 N 2.270943 0.000000 8 N 2.198434 1.363854 0.000000 9 N 8.041357 6.974324 6.044970 0.000000 10 N 15.602030 14.414031 13.556763 7.627089 0.000000 11 C 1.364975 1.324044 2.093310 8.055062 15.577614 12 C 1.324150 2.218297 1.352236 6.811724 14.341163 13 C 3.612964 2.449554 1.449555 4.670458 12.124121 14 C 4.389131 3.429210 2.505936 3.796732 11.414180 15 C 4.561974 3.363174 2.991119 4.690910 12.131683 16 C 4.560619 3.911060 3.607822 5.630620 12.997079 17 C 5.287758 4.542316 4.603780 6.675620 13.793789 18 C 5.986285 4.766055 5.095979 6.925354 13.778739 19 C 5.956468 4.300175 4.657838 6.205159 12.996316 20 C 5.277439 3.567094 3.633411 5.090583 12.186367 21 C 5.813056 4.648818 3.793250 2.386086 9.960242 22 C 6.770006 5.874377 4.859253 1.345921 8.930314 23 C 8.482411 8.004858 6.821368 2.312074 7.791423 24 C 8.896727 8.058508 7.012896 1.343983 6.877138 25 C 10.320631 9.368785 8.378394 2.445871 5.401552 26 C 11.311460 10.533333 9.463413 3.728840 4.841876 27 C 12.632956 11.758399 10.733452 4.873964 3.516089 28 C 13.050569 11.949359 11.040339 5.079101 2.596652 29 C 12.208556 10.941877 10.131571 4.231634 3.518080 30 C 10.838568 9.618632 8.779042 2.843856 4.842468 31 C 14.456473 13.303148 12.424814 6.480309 1.163808 32 H 2.156276 2.102706 3.136043 9.012432 16.503426 33 H 2.152750 3.245206 2.138103 6.590984 14.022660 34 H 4.374997 4.264403 3.729460 5.830559 13.220272 35 H 6.819225 5.660126 6.103172 7.856008 14.462764 36 H 6.325766 4.810444 4.210249 2.560219 9.754422 37 H 9.195599 8.899157 7.664646 3.347440 7.724797 38 H 11.152785 10.589659 9.435566 4.086540 5.639623 39 H 13.423879 12.659112 11.586760 5.835937 3.498540 40 H 12.710367 11.289191 10.584503 4.868857 3.501109 41 H 10.255369 8.880319 8.146006 2.483480 5.658821 42 H 4.218831 2.508865 2.056976 4.779103 11.999563 43 H 3.990599 3.242417 2.081348 4.531588 11.807511 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486578 2.533638 0.000000 14 C 4.368432 3.300244 1.559384 0.000000 15 C 4.253595 3.831795 2.579205 1.572303 0.000000 16 C 4.426980 4.042932 3.616439 2.579169 1.401529 17 C 4.943981 5.054911 4.761841 3.852000 2.404422 18 C 5.341698 5.808998 5.144427 4.384492 2.812229 19 C 5.166403 5.639076 4.465657 3.875158 2.432291 20 C 4.618296 4.717323 3.186717 2.598010 1.398683 21 C 5.724027 4.673437 2.501141 1.485245 2.455094 22 C 6.871135 5.534235 3.563919 2.581090 3.655078 23 C 8.856209 7.184384 5.630979 4.760336 5.902016 24 C 9.063365 7.617705 5.678737 4.816683 5.815092 25 C 10.428889 9.044364 6.999868 6.188555 7.093179 26 C 11.533913 10.009685 8.122499 7.327451 8.305606 27 C 12.802868 11.334827 9.360318 8.589736 9.504756 28 C 13.076649 11.782725 9.622548 8.875562 9.660421 29 C 12.119096 10.981258 8.701083 7.966998 8.645449 30 C 10.774406 9.610272 7.357741 6.590918 7.312343 31 C 14.452502 13.192623 10.997459 10.272787 11.016938 32 H 1.081439 3.140867 4.474575 5.327660 5.010522 33 H 3.156879 1.079711 2.863817 3.405908 4.219084 34 H 4.565592 3.814660 3.852951 2.806090 2.181299 35 H 6.129457 6.766363 6.217799 5.469351 3.897288 36 H 6.010925 5.287432 2.909534 2.196699 2.686208 37 H 9.677738 7.898513 6.542405 5.707964 6.866486 38 H 11.501937 9.841355 8.166990 7.374748 8.442876 39 H 13.664783 12.114288 10.239420 9.476276 10.434953 40 H 12.512727 11.524101 9.152906 8.458819 9.015218 41 H 10.079427 9.077153 6.726932 5.981334 6.578871 42 H 3.758210 3.344048 1.087132 2.183159 2.840195 43 H 4.117830 2.778189 1.092254 2.161536 3.509743 16 17 18 19 20 16 C 0.000000 17 C 1.390129 0.000000 18 C 2.440551 1.398959 0.000000 19 C 2.801356 2.393789 1.386058 0.000000 20 C 2.399009 2.728520 2.380366 1.370083 0.000000 21 C 3.577049 4.712707 5.019866 4.302941 3.023147 22 C 4.541556 5.716095 6.141618 5.531259 4.326319 23 C 6.509347 7.708403 8.310725 7.857591 6.713974 24 C 6.611923 7.703197 8.076299 7.457001 6.354008 25 C 7.921239 8.924317 9.178047 8.496843 7.470501 26 C 9.044855 10.084156 10.431232 9.819345 8.784728 27 C 10.274142 11.251312 11.508159 10.851694 9.872736 28 C 10.516445 11.393056 11.480031 10.729481 9.831209 29 C 9.573239 10.385982 10.358824 9.537439 8.680737 30 C 8.244728 9.114086 9.154595 8.352135 7.427582 31 C 11.879141 12.708271 12.734312 11.963754 11.117491 32 H 5.087495 5.351593 5.605588 5.500662 5.184378 33 H 4.364470 5.518566 6.419484 6.299874 5.293446 34 H 1.082566 2.133002 3.405453 3.882556 3.400328 35 H 3.405589 2.143700 1.089218 2.179414 3.386006 36 H 3.964042 4.879691 4.877833 3.927027 2.710270 37 H 7.371787 8.577829 9.257674 8.873286 7.743682 38 H 9.086317 10.193175 10.677412 10.154598 9.078425 39 H 11.153207 12.154549 12.471865 11.858037 10.868043 40 H 9.988187 10.704050 10.537448 9.651822 8.885513 41 H 7.582220 8.383432 8.310707 7.435277 6.549689 42 H 4.075525 5.032313 5.117757 4.193272 2.941209 43 H 4.482983 5.720751 6.185580 5.512348 4.196602 21 22 23 24 25 21 C 0.000000 22 C 1.383394 0.000000 23 C 3.809223 2.440868 0.000000 24 C 3.542684 2.237046 1.406576 0.000000 25 C 4.823466 3.621754 2.561187 1.475800 0.000000 26 C 6.046149 4.750999 3.027662 2.515300 1.405304 27 C 7.247256 6.011261 4.415701 3.787863 2.428446 28 C 7.443893 6.358654 5.234123 4.280516 2.804901 29 C 6.494882 5.571061 4.985251 3.769288 2.428571 30 C 5.125754 4.183828 3.808121 2.488163 1.405996 31 C 8.826664 7.775648 6.641485 5.713340 4.237745 32 H 6.657841 7.857729 9.900434 10.063821 11.410442 33 H 4.676108 5.288780 6.624535 7.231133 8.677972 34 H 3.900158 4.641619 6.315477 6.646024 8.019526 35 H 6.056354 7.139431 9.259884 8.993139 10.035335 36 H 1.084033 2.088697 4.473862 3.880327 4.940250 37 H 4.855841 3.503473 1.080736 2.239104 2.945509 38 H 6.229879 4.866232 2.720084 2.752466 2.169805 39 H 8.181684 6.899128 5.067305 4.662577 3.411028 40 H 6.974100 6.211044 5.930394 4.636521 3.411702 41 H 4.497059 3.796033 4.084885 2.679513 2.152735 42 H 2.706243 3.892000 6.106700 5.913014 7.108197 43 H 2.760582 3.459881 5.193087 5.362648 6.677745 26 27 28 29 30 26 C 0.000000 27 C 1.388809 0.000000 28 C 2.417143 1.405051 0.000000 29 C 2.797142 2.433634 1.405770 0.000000 30 C 2.422425 2.796731 2.416810 1.387924 0.000000 31 C 3.726598 2.457488 1.432844 2.459205 3.726899 32 H 12.546261 13.799397 14.025869 13.025471 11.694628 33 H 9.529715 10.882849 11.446505 10.755070 9.385113 34 H 9.028826 10.313105 10.695319 9.864990 8.516633 35 H 11.284834 12.317199 12.236851 11.099035 9.948213 36 H 6.272659 7.347523 7.338271 6.241034 4.938437 37 H 2.889888 4.226464 5.280064 5.317406 4.326680 38 H 1.083964 2.131092 3.391256 3.880977 3.412909 39 H 2.149409 1.084000 2.161172 3.415666 3.880724 40 H 3.881302 3.415464 2.161570 1.084169 2.149305 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.317195 9.468895 9.579405 8.554941 7.265761 43 H 7.693278 8.944480 9.302766 8.487717 7.160572 31 32 33 34 35 31 C 0.000000 32 H 15.388122 0.000000 33 H 12.867011 4.171589 0.000000 34 H 12.084848 5.296935 3.914653 0.000000 35 H 13.448691 6.248049 7.400820 4.270763 0.000000 36 H 8.658585 6.851930 5.458705 4.524182 5.861503 37 H 6.614791 10.736923 7.233637 7.070734 10.192566 38 H 4.586662 12.542994 9.258388 8.941879 11.558629 39 H 2.679544 14.679912 11.596671 11.124250 13.282303 40 H 2.681474 13.369925 11.384634 10.379968 11.220473 41 H 4.602935 10.954717 8.963450 7.967651 9.090463 42 H 10.904798 4.601905 3.843675 4.546369 6.153301 43 H 10.679447 5.144859 2.777372 4.542177 7.266891 36 37 38 39 40 36 H 0.000000 37 H 5.551797 0.000000 38 H 6.628485 2.216507 0.000000 39 H 8.348197 4.666470 2.452328 0.000000 40 H 6.562858 6.342374 4.965103 4.310774 0.000000 41 H 4.130523 4.813109 4.307687 4.963913 2.478007 42 H 2.690789 7.080561 8.492242 10.401679 8.890268 43 H 3.311205 6.024020 7.659655 9.766902 9.017241 41 42 43 41 H 0.000000 42 H 6.527803 0.000000 43 H 6.650225 1.781603 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098594 0.0578085 0.0546338 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5920249906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000109 -0.000051 0.000014 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2127 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1968 1851. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906355 A.U. after 6 cycles NFock= 6 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 -0.000004994 -0.000000772 0.000000863 2 9 -0.000000594 0.000001317 0.000000226 3 9 -0.000000619 -0.000001502 0.000001096 4 8 0.000002323 -0.000004881 -0.000001554 5 1 -0.000004575 0.000000471 0.000000893 6 7 -0.000001583 -0.000002244 -0.000003398 7 7 0.000007039 0.000000624 0.000000158 8 7 -0.000004604 -0.000001780 -0.000003547 9 7 -0.000000437 -0.000001282 -0.000000246 10 7 0.000000614 -0.000001180 -0.000001829 11 6 -0.000005030 0.000001868 0.000002514 12 6 0.000003474 0.000000939 0.000000733 13 6 -0.000001605 -0.000000581 0.000002949 14 6 -0.000010235 0.000011721 -0.000002903 15 6 0.000006995 -0.000008763 0.000004082 16 6 0.000000299 0.000001924 -0.000000061 17 6 -0.000000732 0.000005316 -0.000000028 18 6 -0.000000606 -0.000003223 -0.000000303 19 6 -0.000000528 0.000000897 0.000001707 20 6 0.000002215 0.000003202 -0.000001824 21 6 0.000002441 -0.000004242 -0.000000685 22 6 0.000005015 0.000002748 0.000001168 23 6 0.000004315 -0.000002071 -0.000004179 24 6 -0.000003196 0.000002731 0.000004356 25 6 0.000000921 0.000000921 -0.000001523 26 6 0.000000631 0.000000022 -0.000001090 27 6 0.000000162 0.000002236 0.000000114 28 6 0.000000441 -0.000002471 -0.000002193 29 6 0.000000801 -0.000000812 0.000001227 30 6 0.000001447 -0.000001815 -0.000000632 31 6 0.000002805 0.000001270 0.000004985 32 1 -0.000000590 -0.000000832 -0.000000993 33 1 -0.000001571 -0.000000467 -0.000000213 34 1 -0.000001564 -0.000000013 -0.000000022 35 1 -0.000000459 0.000001736 -0.000000025 36 1 -0.000001721 0.000001122 0.000000241 37 1 -0.000000560 -0.000000955 0.000000143 38 1 0.000000022 -0.000001205 -0.000000348 39 1 0.000000366 -0.000000884 0.000000561 40 1 0.000001203 0.000000149 0.000000753 41 1 0.000000894 0.000000198 0.000000076 42 1 -0.000000173 0.000000973 -0.000001195 43 1 0.000001552 -0.000000414 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011721 RMS 0.000002706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008176 RMS 0.000001260 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.19D-09 DEPred=-4.26D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.52D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00237 0.00423 0.00881 0.01088 Eigenvalues --- 0.01187 0.01469 0.01488 0.01621 0.01733 Eigenvalues --- 0.01750 0.01764 0.01948 0.02015 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02090 0.02127 Eigenvalues --- 0.02129 0.02155 0.02159 0.02165 0.02219 Eigenvalues --- 0.02245 0.02306 0.02342 0.02422 0.02447 Eigenvalues --- 0.02466 0.03594 0.04360 0.04766 0.05487 Eigenvalues --- 0.05800 0.06420 0.06857 0.07301 0.07633 Eigenvalues --- 0.07945 0.08210 0.09543 0.12228 0.12926 Eigenvalues --- 0.15559 0.15773 0.15932 0.15983 0.15999 Eigenvalues --- 0.16003 0.16006 0.16009 0.16049 0.16106 Eigenvalues --- 0.16440 0.17938 0.20401 0.20708 0.22035 Eigenvalues --- 0.22770 0.22985 0.23225 0.23675 0.23835 Eigenvalues --- 0.23886 0.24081 0.24326 0.24867 0.24958 Eigenvalues --- 0.25028 0.25068 0.25261 0.25782 0.26103 Eigenvalues --- 0.26619 0.27925 0.31349 0.32955 0.33443 Eigenvalues --- 0.34417 0.34661 0.35010 0.35133 0.35281 Eigenvalues --- 0.35377 0.35396 0.35516 0.35568 0.35748 Eigenvalues --- 0.35910 0.35964 0.36441 0.36888 0.38845 Eigenvalues --- 0.39001 0.39743 0.40791 0.41239 0.41909 Eigenvalues --- 0.42425 0.43900 0.44528 0.44809 0.45301 Eigenvalues --- 0.45735 0.45886 0.46105 0.46551 0.48182 Eigenvalues --- 0.48523 0.50159 0.50406 0.50754 0.50963 Eigenvalues --- 0.52446 0.53359 0.54399 0.54881 0.56298 Eigenvalues --- 0.58822 0.64266 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.58563217D-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: 1.74717 -0.74717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019491 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 3.38203 0.00000 0.00001 0.00001 0.00002 3.38204 R2 3.20581 -0.00000 -0.00000 -0.00001 -0.00001 3.20580 R3 2.56291 -0.00000 -0.00000 -0.00000 -0.00000 2.56291 R4 2.61357 -0.00000 0.00002 0.00000 0.00002 2.61359 R5 1.83149 0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68225 0.00000 0.00000 0.00001 0.00002 2.68227 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55535 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73926 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54342 -0.00000 -0.00000 -0.00000 -0.00000 2.54342 R14 2.53976 -0.00000 -0.00000 -0.00000 -0.00000 2.53976 R15 2.19928 -0.00000 0.00000 -0.00000 0.00000 2.19928 R16 2.04362 0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94681 0.00000 -0.00000 0.00001 0.00001 2.94682 R19 2.05438 0.00000 -0.00000 0.00000 0.00000 2.05438 R20 2.06406 0.00000 -0.00000 0.00000 -0.00000 2.06406 R21 2.97122 -0.00001 -0.00001 -0.00003 -0.00004 2.97118 R22 2.80671 -0.00000 0.00001 0.00000 0.00001 2.80671 R23 2.64851 0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64313 0.00000 -0.00000 0.00001 0.00000 2.64313 R25 2.62696 0.00000 0.00000 0.00000 0.00000 2.62696 R26 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 R27 2.64365 -0.00000 0.00000 -0.00000 -0.00000 2.64365 R28 2.61927 0.00000 0.00000 0.00000 0.00001 2.61928 R29 2.05832 0.00000 -0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 -0.00001 -0.00000 -0.00001 2.58907 R31 2.61424 -0.00000 -0.00000 -0.00000 -0.00001 2.61423 R32 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65804 0.00000 0.00000 0.00000 0.00001 2.65805 R34 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R35 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 -0.00000 0.00000 -0.00000 2.04839 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04846 0.00000 -0.00000 0.00000 -0.00000 2.04846 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70768 0.00000 -0.00000 0.00000 0.00000 2.70768 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R46 2.04699 0.00000 -0.00000 0.00000 0.00000 2.04699 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90805 -0.00000 -0.00000 -0.00000 -0.00001 1.90804 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11260 -0.00000 -0.00001 -0.00000 -0.00001 2.11260 A7 2.25887 0.00000 0.00001 0.00000 0.00001 2.25888 A8 1.96413 0.00000 0.00001 -0.00000 0.00000 1.96413 A9 2.01121 0.00000 -0.00000 0.00000 0.00000 2.01121 A10 2.15037 -0.00000 0.00000 -0.00001 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 -0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00001 0.00000 0.00001 2.21411 A14 2.14137 -0.00000 -0.00001 -0.00000 -0.00001 2.14136 A15 1.96752 0.00000 -0.00000 0.00000 0.00000 1.96752 A16 1.87634 -0.00000 -0.00001 -0.00001 -0.00002 1.87633 A17 1.90470 -0.00000 0.00001 -0.00000 0.00001 1.90471 A18 1.91767 -0.00000 -0.00001 0.00000 -0.00001 1.91767 A19 1.88338 0.00000 0.00000 0.00000 0.00001 1.88338 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83112 0.00000 -0.00001 0.00000 -0.00001 1.83112 A22 1.95225 -0.00000 0.00000 -0.00001 -0.00001 1.95225 A23 1.95502 -0.00000 0.00001 -0.00001 -0.00000 1.95502 A24 1.93539 -0.00000 -0.00001 -0.00000 -0.00001 1.93538 A25 1.92764 -0.00000 -0.00001 -0.00002 -0.00002 1.92761 A26 1.86389 0.00000 0.00001 0.00003 0.00004 1.86394 A27 2.09756 0.00000 0.00001 0.00000 0.00001 2.09757 A28 2.12675 -0.00000 -0.00001 0.00000 -0.00000 2.12674 A29 2.05777 -0.00000 -0.00000 -0.00001 -0.00001 2.05776 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13467 0.00000 -0.00001 -0.00001 -0.00002 2.13465 A32 2.07167 -0.00000 0.00001 0.00000 0.00002 2.07169 A33 2.06312 -0.00000 0.00000 -0.00000 0.00000 2.06312 A34 2.08795 -0.00000 -0.00000 0.00000 -0.00000 2.08795 A35 2.13101 0.00000 -0.00000 0.00000 0.00000 2.13101 A36 2.06866 -0.00000 0.00000 -0.00000 0.00000 2.06866 A37 2.06740 0.00000 -0.00000 0.00000 -0.00000 2.06739 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14589 A39 2.08495 0.00000 -0.00001 -0.00000 -0.00001 2.08494 A40 2.04877 -0.00000 -0.00001 -0.00000 -0.00001 2.04876 A41 2.08843 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14526 0.00000 0.00001 0.00000 0.00001 2.14528 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03595 0.00000 -0.00001 0.00000 -0.00000 2.03594 A45 2.00941 -0.00000 0.00001 -0.00000 0.00001 2.00941 A46 1.96123 -0.00000 -0.00001 0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 -0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00001 0.00000 0.00001 2.12766 A49 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A50 2.09862 -0.00000 -0.00000 0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 -0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18813 0.00000 0.00000 -0.00000 0.00000 2.18813 A55 2.12244 -0.00000 0.00000 -0.00000 0.00000 2.12244 A56 2.08363 0.00000 -0.00000 0.00000 -0.00000 2.08362 A57 2.07712 0.00000 -0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10767 0.00000 0.00000 -0.00000 0.00000 2.10768 A60 2.06865 0.00000 -0.00000 0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 -0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09405 A66 2.09560 -0.00000 0.00000 -0.00000 0.00000 2.09560 A67 2.09065 0.00000 -0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 0.00000 2.10728 A71 2.07970 0.00000 -0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00001 -0.00000 0.00001 3.14154 A74 3.14146 -0.00000 -0.00002 -0.00001 -0.00003 3.14143 D1 -0.00639 -0.00000 -0.00004 -0.00001 -0.00004 -0.00644 D2 3.08723 -0.00000 -0.00003 0.00001 -0.00002 3.08722 D3 0.00109 0.00000 0.00004 0.00000 0.00004 0.00113 D4 3.13693 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0.00008 0.00011 0.00019 -2.39999 D23 -1.32159 0.00000 0.00006 0.00004 0.00011 -1.32149 D24 2.84554 -0.00000 0.00008 0.00004 0.00012 2.84567 D25 0.77075 0.00000 0.00008 0.00005 0.00013 0.77087 D26 0.01015 0.00000 0.00003 0.00001 0.00004 0.01019 D27 -3.08554 0.00000 0.00002 -0.00000 0.00001 -3.08553 D28 -0.00951 0.00000 0.00000 -0.00001 -0.00001 -0.00952 D29 3.14049 -0.00000 -0.00002 -0.00001 -0.00003 3.14047 D30 1.12871 0.00000 0.00001 -0.00001 0.00000 1.12871 D31 -0.98195 0.00000 0.00001 0.00000 0.00002 -0.98193 D32 -3.04466 -0.00000 0.00001 -0.00003 -0.00002 -3.04468 D33 -3.06211 -0.00000 -0.00001 -0.00002 -0.00002 -3.06213 D34 1.11042 0.00000 -0.00000 -0.00000 -0.00001 1.11041 D35 -0.95230 -0.00000 -0.00001 -0.00003 -0.00004 -0.95234 D36 -0.97589 0.00000 -0.00001 -0.00001 -0.00002 -0.97591 D37 -3.08655 0.00000 -0.00000 -0.00000 -0.00001 -3.08655 D38 1.13392 -0.00000 -0.00001 -0.00003 -0.00004 1.13388 D39 -0.03942 -0.00000 -0.00002 0.00001 -0.00001 -0.03943 D40 -3.12925 -0.00000 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0.00002 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00001 -0.00000 0.00001 -3.13959 D60 -0.04872 -0.00000 0.00001 -0.00001 0.00000 -0.04872 D61 0.05451 -0.00000 -0.00001 -0.00002 -0.00003 0.05448 D62 -3.13781 -0.00000 -0.00000 -0.00003 -0.00003 -3.13784 D63 -3.11587 -0.00000 -0.00000 -0.00001 -0.00001 -3.11588 D64 0.07776 0.00000 -0.00002 -0.00001 -0.00003 0.07773 D65 0.07715 -0.00000 -0.00001 0.00000 -0.00001 0.07714 D66 -3.01241 0.00000 -0.00002 0.00000 -0.00002 -3.01244 D67 -0.03582 0.00000 -0.00001 0.00002 0.00001 -0.03581 D68 3.05126 0.00000 0.00001 0.00002 0.00002 3.05128 D69 3.06694 0.00000 0.00001 0.00005 0.00005 3.06700 D70 -0.03285 -0.00000 0.00002 -0.00003 -0.00000 -0.03285 D71 0.06658 -0.00000 -0.00003 -0.00006 -0.00010 0.06649 D72 -3.12726 -0.00000 -0.00003 -0.00004 -0.00007 -3.12733 D73 -3.07610 -0.00000 -0.00002 -0.00003 -0.00005 -3.07615 D74 0.01324 -0.00000 -0.00001 -0.00002 -0.00002 0.01321 D75 0.00447 -0.00000 -0.00003 0.00000 -0.00003 0.00445 D76 3.13716 -0.00000 -0.00001 0.00000 -0.00001 3.13715 D77 -3.13082 -0.00000 -0.00002 0.00002 -0.00000 -3.13082 D78 0.00186 0.00000 0.00000 0.00002 0.00002 0.00188 D79 -3.09418 0.00000 -0.00015 0.00009 -0.00006 -3.09424 D80 0.04762 0.00000 -0.00015 0.00009 -0.00007 0.04755 D81 0.05680 -0.00000 -0.00017 0.00009 -0.00008 0.05672 D82 -3.08458 -0.00000 -0.00017 0.00009 -0.00008 -3.08467 D83 -3.13937 -0.00000 -0.00001 0.00000 -0.00000 -3.13938 D84 0.00632 -0.00000 -0.00002 0.00001 -0.00001 0.00631 D85 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00201 D86 -3.13548 -0.00000 -0.00001 0.00001 -0.00001 -3.13549 D87 3.13955 0.00000 0.00001 -0.00000 0.00000 3.13955 D88 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D91 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D92 -3.14091 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13689 0.00000 0.00001 -0.00001 0.00000 3.13690 D94 -0.00333 0.00000 0.00001 -0.00000 0.00000 -0.00332 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13940 0.00000 0.00001 -0.00000 0.00000 3.13941 D98 -0.00177 0.00000 0.00001 -0.00000 0.00000 -0.00177 D99 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D106 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000821 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-2.156925D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178168 5.331317 7.730123 2 9 0 -0.353131 7.444984 1.378041 3 9 0 2.907937 10.175692 4.807886 4 8 0 2.678747 5.922057 5.014893 5 1 0 1.730034 5.728156 4.974069 6 7 0 5.251813 6.053528 1.657456 7 7 0 4.960756 8.132916 2.522686 8 7 0 4.759267 7.181602 3.478984 9 7 0 1.858278 7.717753 8.755118 10 7 0 -0.058784 9.158472 15.995398 11 6 0 5.251979 7.403652 1.456642 12 6 0 4.934553 5.954228 2.939195 13 6 0 4.384153 7.547889 4.830405 14 6 0 2.867409 7.325215 5.116055 15 6 0 1.980969 8.111019 4.082224 16 6 0 1.171868 7.414010 3.174583 17 6 0 0.426623 8.133966 2.247903 18 6 0 0.414227 9.532748 2.229480 19 6 0 1.243067 10.213654 3.107294 20 6 0 2.014395 9.506360 3.991546 21 6 0 2.512404 7.838961 6.463646 22 6 0 2.175724 7.115825 7.593907 23 6 0 1.757049 5.490078 9.365771 24 6 0 1.630357 6.838448 9.745654 25 6 0 1.269845 7.315626 11.094844 26 6 0 1.080359 6.424646 12.164950 27 6 0 0.738745 6.893863 13.426667 28 6 0 0.580852 8.273709 13.639413 29 6 0 0.769825 9.173892 12.576327 30 6 0 1.110882 8.694460 11.319283 31 6 0 0.227982 8.761966 14.939464 32 1 0 5.478508 7.860560 0.503002 33 1 0 4.821525 5.044633 3.509840 34 1 0 1.143961 6.332471 3.136607 35 1 0 -0.282132 10.036773 1.560570 36 1 0 2.512963 8.915696 6.589224 37 1 0 1.614300 4.611575 9.978833 38 1 0 1.201181 5.356554 12.025101 39 1 0 0.595073 6.199677 14.246740 40 1 0 0.648352 10.238574 12.741004 41 1 0 1.257070 9.383438 10.496293 42 1 0 4.635832 8.596661 4.966762 43 1 0 4.952017 6.938699 5.537113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157094 0.000000 3 F 5.704384 5.463988 0.000000 4 O 2.823478 4.973759 4.264831 0.000000 5 H 2.820308 4.496497 4.603873 0.969186 0.000000 6 N 6.844426 5.781835 5.693083 4.232060 4.848579 7 N 6.535223 5.479129 3.689056 4.038137 4.714839 8 N 5.306393 5.533528 3.762708 2.876461 3.677504 9 N 2.616872 7.706231 4.766958 4.229300 4.274491 10 N 9.379011 14.720388 11.618804 11.770300 11.680609 11 C 7.286937 5.605813 4.940605 4.634414 5.252017 12 C 5.562254 5.711318 5.041819 3.065651 3.802731 13 C 4.264730 5.862701 3.014145 2.363424 3.221244 14 C 3.359172 4.935481 2.867373 1.419394 1.965803 15 C 4.590511 3.633762 2.376706 2.479580 2.556637 16 C 5.109128 2.356723 3.648082 2.807730 2.528201 17 C 6.401365 1.356235 4.108415 4.197717 3.862483 18 C 7.142869 2.381711 3.644193 5.091528 4.872272 19 C 6.788385 3.633689 2.380178 4.910999 4.882794 20 C 5.606671 4.084710 1.383052 3.786268 3.914209 21 C 2.829126 5.850631 2.891072 2.408542 2.699341 22 C 1.789700 6.718664 4.202480 2.886075 2.997969 23 C 1.696435 8.489897 6.637307 4.468364 4.398234 24 C 2.575637 8.620850 6.095159 4.931429 4.900072 25 C 4.010472 9.852261 7.098533 6.394752 6.340010 26 C 4.697686 10.929474 8.457942 7.343757 7.253686 27 C 6.079811 12.110546 9.474133 8.687115 8.589991 28 C 6.791819 12.324787 9.328920 9.182254 9.104321 29 C 6.343067 11.386472 8.119347 8.449479 8.401751 30 C 5.033080 10.125849 6.915327 7.063268 7.031646 31 C 8.218709 13.637607 10.574954 10.609828 10.524698 32 H 8.337901 5.911549 5.522653 5.652753 6.211976 33 H 4.988017 6.089607 5.628011 2.761622 3.488336 34 H 4.813759 2.563499 4.546991 2.460074 2.021124 35 H 8.139887 2.599179 4.554217 6.134332 5.853628 36 H 3.776442 6.126493 2.217377 3.386426 3.658158 37 H 2.427483 9.266748 7.705297 5.243197 5.129114 38 H 4.404767 10.960717 8.844507 7.186516 7.080595 39 H 6.762140 12.963537 10.500001 9.468146 9.353764 40 H 7.178470 11.744106 8.248881 9.080067 9.046501 41 H 4.991974 9.460067 5.975869 6.636872 6.639258 42 H 4.933431 6.252601 2.346103 3.314513 4.083140 43 H 3.884225 6.760088 3.897199 2.544411 3.487636 6 7 8 9 10 6 N 0.000000 7 N 2.270945 0.000000 8 N 2.198435 1.363855 0.000000 9 N 8.041302 6.974305 6.044897 0.000000 10 N 15.601913 14.413934 13.556631 7.627087 0.000000 11 C 1.364977 1.324042 2.093309 8.055037 15.577517 12 C 1.324148 2.218298 1.352237 6.811641 14.341026 13 C 3.612970 2.449550 1.449557 4.670360 12.123973 14 C 4.389132 3.429292 2.505943 3.796737 11.414182 15 C 4.561928 3.363297 2.991095 4.691018 12.131837 16 C 4.560542 3.911198 3.607784 5.630790 12.997344 17 C 5.287656 4.542451 4.603733 6.675831 13.794160 18 C 5.986186 4.766175 5.095931 6.925564 13.779126 19 C 5.956403 4.300285 4.657806 6.205314 12.996593 20 C 5.277396 3.567203 3.633392 5.090688 12.186531 21 C 5.813054 4.648871 3.793246 2.386088 9.960242 22 C 6.769952 5.874364 4.859178 1.345920 8.930312 23 C 8.482274 8.004757 6.821204 2.312073 7.791426 24 C 8.896628 8.058440 7.012773 1.343981 6.877137 25 C 10.320526 9.368707 8.378267 2.445870 5.401552 26 C 11.311330 10.533229 9.463263 3.728839 4.841878 27 C 12.632825 11.758292 10.733303 4.873963 3.516090 28 C 13.050455 11.949268 11.040207 5.079099 2.596652 29 C 12.208465 10.941810 10.131461 4.231631 3.518079 30 C 10.838483 9.618574 8.778937 2.843853 4.842467 31 C 14.456357 13.303053 12.424680 6.480307 1.163808 32 H 2.156275 2.102705 3.136042 9.012429 16.503349 33 H 2.152753 3.245204 2.138099 6.590853 14.022491 34 H 4.374945 4.264554 3.729434 5.830688 13.220491 35 H 6.819104 5.660230 6.103115 7.856254 14.463248 36 H 6.325792 4.810526 4.210292 2.560230 9.754431 37 H 9.195436 8.899030 7.664457 3.347439 7.724800 38 H 11.152643 10.589545 9.435406 4.086542 5.639624 39 H 13.423735 12.658991 11.586598 5.835937 3.498543 40 H 12.710291 11.289138 10.584408 4.868855 3.501106 41 H 10.255307 8.880287 8.145925 2.483475 5.658819 42 H 4.218823 2.508813 2.056966 4.779009 11.999411 43 H 3.990632 3.242376 2.081358 4.531412 11.807253 11 12 13 14 15 11 C 0.000000 12 C 2.097511 0.000000 13 C 3.486575 2.533648 0.000000 14 C 4.368482 3.300214 1.559388 0.000000 15 C 4.253652 3.831699 2.579182 1.572282 0.000000 16 C 4.427046 4.042792 3.616413 2.579159 1.401527 17 C 4.944038 5.054757 4.761811 3.851988 2.404423 18 C 5.341739 5.808859 5.144393 4.384474 2.812233 19 C 5.166444 5.638975 4.465628 3.875137 2.432296 20 C 4.618341 4.717246 3.186698 2.597988 1.398684 21 C 5.724059 4.673412 2.501128 1.485249 2.455119 22 C 6.871115 5.534148 3.563815 2.581090 3.655169 23 C 8.856107 7.184208 5.630791 4.760327 5.902147 24 C 9.063295 7.617574 5.678588 4.816682 5.815222 25 C 10.428811 9.044231 6.999718 6.188556 7.093320 26 C 11.533809 10.009529 8.122332 7.327448 8.305746 27 C 12.802760 11.334672 9.360153 8.589735 9.504904 28 C 13.076557 11.782588 9.622397 8.875563 9.660573 29 C 12.119028 10.981143 8.700951 7.967002 8.645597 30 C 10.774347 9.610161 7.357612 6.590922 7.312488 31 C 14.452407 13.192485 10.997309 10.272789 11.017094 32 H 1.081438 3.140864 4.474572 5.327729 5.010623 33 H 3.156879 1.079710 2.863822 3.405812 4.218899 34 H 4.565690 3.814528 3.852925 2.806070 2.181285 35 H 6.129478 6.766209 6.217763 5.469335 3.897293 36 H 6.010981 5.287448 2.909586 2.196700 2.686182 37 H 9.677611 7.898310 6.542197 5.707954 6.866626 38 H 11.501822 9.841187 8.166817 7.374745 8.443011 39 H 13.664661 12.114121 10.239247 9.476274 10.435101 40 H 12.512673 11.524001 9.152790 8.458825 9.015366 41 H 10.079392 9.077064 6.726825 5.981340 6.579009 42 H 3.758171 3.344056 1.087133 2.183158 2.840168 43 H 4.117816 2.778249 1.092254 2.161544 3.509724 16 17 18 19 20 16 C 0.000000 17 C 1.390130 0.000000 18 C 2.440551 1.398958 0.000000 19 C 2.801358 2.393791 1.386061 0.000000 20 C 2.399002 2.728512 2.380359 1.370078 0.000000 21 C 3.577088 4.712748 5.019903 4.302962 3.023162 22 C 4.541704 5.716269 6.141781 5.531374 4.326395 23 C 6.509590 7.708710 8.311017 7.857791 6.714093 24 C 6.612145 7.703480 8.076577 7.457200 6.354132 25 C 7.921478 8.924633 9.178365 8.497072 7.470643 26 C 9.045105 10.084491 10.431567 9.819582 8.784869 27 C 10.274404 11.251668 11.508519 10.851949 9.872888 28 C 10.516704 11.393411 11.480397 10.729746 9.831369 29 C 9.573484 10.386316 10.359173 9.537696 8.680895 30 C 8.244962 9.114400 9.154920 8.352375 7.427734 31 C 11.879408 12.708641 12.734695 11.964031 11.117656 32 H 5.087623 5.351726 5.605701 5.500760 5.184465 33 H 4.364212 5.518300 6.419251 6.299698 5.293301 34 H 1.082565 2.133015 3.405461 3.882559 3.400316 35 H 3.405589 2.143697 1.089219 2.179420 3.386003 36 H 3.964010 4.879650 4.877787 3.926979 2.710237 37 H 7.372056 8.578175 9.258001 8.873508 7.743810 38 H 9.086564 10.193505 10.677737 10.154824 9.078557 39 H 11.153473 12.154914 12.472233 11.858295 10.868193 40 H 9.988425 10.704377 10.537795 9.652081 8.885675 41 H 7.582437 8.383720 8.311009 7.435507 6.549838 42 H 4.075490 5.032267 5.117706 4.193226 2.941178 43 H 4.482967 5.720730 6.185553 5.512319 4.196580 21 22 23 24 25 21 C 0.000000 22 C 1.383391 0.000000 23 C 3.809218 2.440869 0.000000 24 C 3.542684 2.237046 1.406579 0.000000 25 C 4.823467 3.621754 2.561190 1.475799 0.000000 26 C 6.046149 4.750999 3.027661 2.515298 1.405303 27 C 7.247257 6.011261 4.415703 3.787862 2.428446 28 C 7.443892 6.358652 5.234125 4.280514 2.804900 29 C 6.494881 5.571059 4.985255 3.769286 2.428571 30 C 5.125753 4.183826 3.808124 2.488161 1.405996 31 C 8.826665 7.775647 6.641487 5.713339 4.237744 32 H 6.657891 7.857732 9.900360 10.063776 11.410387 33 H 4.676033 5.288639 6.624301 7.230954 8.677796 34 H 3.900171 4.641735 6.315693 6.646209 8.019724 35 H 6.056398 7.139619 9.260230 8.993469 10.035719 36 H 1.084034 2.088697 4.473867 3.880335 4.940261 37 H 4.855837 3.503475 1.080736 2.239106 2.945509 38 H 6.229882 4.866235 2.720083 2.752468 2.169806 39 H 8.181685 6.899128 5.067305 4.662577 3.411028 40 H 6.974099 6.211041 5.930398 4.636519 3.411703 41 H 4.497056 3.796029 4.084888 2.679510 2.152735 42 H 2.706236 3.891901 6.106515 5.912867 7.108045 43 H 2.760551 3.459707 5.192778 5.362395 6.677487 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417144 1.405051 0.000000 29 C 2.797144 2.433634 1.405771 0.000000 30 C 2.422425 2.796731 2.416810 1.387924 0.000000 31 C 3.726598 2.457487 1.432844 2.459206 3.726900 32 H 12.546179 13.799311 14.025799 13.025425 11.694592 33 H 9.529517 10.882656 11.446331 10.754917 9.384962 34 H 9.029038 10.313326 10.695533 9.865189 8.516822 35 H 11.285244 12.317643 12.237303 11.099462 9.948606 36 H 6.272672 7.347536 7.338281 6.241041 4.938444 37 H 2.889884 4.226464 5.280066 5.317410 4.326683 38 H 1.083964 2.131092 3.391255 3.880977 3.412910 39 H 2.149410 1.084000 2.161171 3.415666 3.880723 40 H 3.881303 3.415464 2.161571 1.084169 2.149305 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.317028 9.468727 9.579250 8.554804 7.265628 43 H 7.692997 8.944201 9.302505 8.487481 7.160341 31 32 33 34 35 31 C 0.000000 32 H 15.388047 0.000000 33 H 12.866837 4.171588 0.000000 34 H 12.085069 5.297097 3.914372 0.000000 35 H 13.449169 6.248146 7.400570 4.270772 0.000000 36 H 8.658595 6.851998 5.458681 4.524133 5.861461 37 H 6.614793 10.736824 7.233374 7.070980 10.192957 38 H 4.586661 12.542900 9.258178 8.942092 11.559026 39 H 2.679543 14.679810 11.596467 11.124476 13.282760 40 H 2.681475 13.369893 11.384497 10.380159 11.220901 41 H 4.602935 10.954705 8.963320 7.967821 9.090827 42 H 10.904643 4.601859 3.843697 4.546337 6.153245 43 H 10.679185 5.144832 2.777472 4.542161 7.266861 36 37 38 39 40 36 H 0.000000 37 H 5.551802 0.000000 38 H 6.628501 2.216500 0.000000 39 H 8.348211 4.666468 2.452327 0.000000 40 H 6.562863 6.342378 4.965104 4.310774 0.000000 41 H 4.130525 4.813113 4.307687 4.963913 2.478007 42 H 2.690862 7.080355 8.492071 10.401503 8.890147 43 H 3.311259 6.023681 7.659369 9.766612 9.017025 41 42 43 41 H 0.000000 42 H 6.527692 0.000000 43 H 6.650026 1.781603 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098624 0.0578078 0.0546331 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5880180205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000015 0.000021 -0.000030 Rot= 1.000000 -0.000001 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3240 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2029 761. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000001453 0.000001250 -0.000000046 2 9 -0.000001048 0.000000969 -0.000000259 3 9 -0.000002352 -0.000001915 -0.000003999 4 8 0.000003396 -0.000001562 0.000001117 5 1 -0.000004538 0.000000488 -0.000000237 6 7 -0.000001370 -0.000000382 -0.000003535 7 7 0.000001858 0.000000087 -0.000000361 8 7 -0.000000420 -0.000001533 -0.000002934 9 7 0.000000526 0.000000135 0.000000723 10 7 0.000001759 -0.000001344 -0.000001647 11 6 -0.000001755 0.000000568 0.000001267 12 6 -0.000000366 0.000001061 0.000002853 13 6 -0.000000890 -0.000000202 0.000002177 14 6 -0.000007893 0.000005346 -0.000001556 15 6 0.000003312 -0.000004050 0.000000729 16 6 0.000000974 0.000000414 0.000000757 17 6 -0.000000483 0.000006074 0.000001673 18 6 -0.000000015 -0.000003684 -0.000001126 19 6 -0.000001968 0.000001377 -0.000001259 20 6 0.000004826 0.000003618 0.000006570 21 6 0.000002439 -0.000002696 -0.000001307 22 6 0.000001282 -0.000001228 0.000000026 23 6 0.000001036 -0.000001988 -0.000002823 24 6 -0.000001287 0.000001753 0.000003709 25 6 0.000000969 0.000001019 -0.000001951 26 6 0.000000103 0.000000402 0.000000437 27 6 0.000000611 0.000001503 -0.000001024 28 6 0.000001318 -0.000001995 -0.000001816 29 6 0.000000923 -0.000001426 0.000001414 30 6 0.000001087 -0.000001355 -0.000000369 31 6 0.000000630 0.000001610 0.000004284 32 1 -0.000000467 -0.000000547 -0.000001040 33 1 -0.000001142 -0.000000968 -0.000000694 34 1 -0.000001592 0.000000111 -0.000001667 35 1 -0.000000144 0.000002121 0.000000314 36 1 -0.000000679 0.000000167 0.000001172 37 1 -0.000000630 -0.000000853 0.000000157 38 1 0.000000021 -0.000001304 -0.000000476 39 1 0.000000387 -0.000000925 0.000000684 40 1 0.000001241 0.000000316 0.000000738 41 1 0.000000913 0.000000152 0.000000127 42 1 -0.000000399 0.000000515 -0.000000644 43 1 0.000001281 -0.000001101 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007893 RMS 0.000001997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005240 RMS 0.000000984 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= -2.74D-09 DEPred=-2.16D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.11D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00239 0.00366 0.00845 0.01054 Eigenvalues --- 0.01193 0.01480 0.01484 0.01627 0.01733 Eigenvalues --- 0.01750 0.01763 0.01946 0.02015 0.02018 Eigenvalues --- 0.02041 0.02083 0.02088 0.02093 0.02127 Eigenvalues --- 0.02129 0.02156 0.02159 0.02165 0.02230 Eigenvalues --- 0.02252 0.02278 0.02343 0.02420 0.02448 Eigenvalues --- 0.02468 0.03646 0.04406 0.04753 0.05492 Eigenvalues --- 0.05791 0.06401 0.06636 0.07235 0.07581 Eigenvalues --- 0.07998 0.08213 0.09495 0.12403 0.13085 Eigenvalues --- 0.15710 0.15786 0.15968 0.15990 0.15999 Eigenvalues --- 0.16003 0.16005 0.16012 0.16101 0.16209 Eigenvalues --- 0.16424 0.17846 0.19610 0.21378 0.22037 Eigenvalues --- 0.22686 0.22982 0.23236 0.23671 0.23841 Eigenvalues --- 0.23901 0.24081 0.24494 0.24850 0.24989 Eigenvalues --- 0.25020 0.25104 0.25224 0.25783 0.26107 Eigenvalues --- 0.26688 0.27750 0.31324 0.32856 0.33446 Eigenvalues --- 0.34408 0.34690 0.35008 0.35131 0.35291 Eigenvalues --- 0.35379 0.35396 0.35522 0.35569 0.35744 Eigenvalues --- 0.35907 0.35953 0.36464 0.37040 0.38804 Eigenvalues --- 0.38922 0.39815 0.40753 0.41238 0.41919 Eigenvalues --- 0.42451 0.44075 0.44481 0.44821 0.45276 Eigenvalues --- 0.45838 0.46006 0.46102 0.46692 0.48023 Eigenvalues --- 0.48859 0.50263 0.50333 0.50779 0.51148 Eigenvalues --- 0.52452 0.53328 0.54635 0.54886 0.57123 Eigenvalues --- 0.58832 0.64334 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.48771563D-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: 1.56891 -0.56891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014820 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 3.38204 -0.00000 0.00001 -0.00001 0.00000 3.38205 R2 3.20580 -0.00000 -0.00001 0.00000 -0.00000 3.20579 R3 2.56291 0.00000 -0.00000 0.00000 0.00000 2.56291 R4 2.61359 -0.00001 0.00001 -0.00001 -0.00000 2.61359 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68227 0.00000 0.00001 0.00000 0.00001 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 0.00000 2.57943 R8 2.50228 0.00000 -0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57732 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00001 2.73927 R13 2.54342 0.00000 -0.00000 0.00000 0.00000 2.54342 R14 2.53976 0.00000 -0.00000 0.00000 0.00000 2.53976 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94682 0.00000 0.00000 0.00000 0.00001 2.94682 R19 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 R20 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97118 -0.00000 -0.00002 -0.00000 -0.00003 2.97116 R22 2.80671 -0.00000 0.00000 -0.00000 0.00000 2.80672 R23 2.64850 0.00000 -0.00000 0.00000 -0.00000 2.64850 R24 2.64313 0.00000 0.00000 0.00000 0.00001 2.64313 R25 2.62696 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64365 -0.00000 -0.00000 -0.00001 -0.00001 2.64364 R28 2.61928 -0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58907 0.00000 -0.00001 0.00001 -0.00000 2.58907 R31 2.61423 -0.00000 -0.00000 0.00000 -0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65805 0.00000 0.00000 0.00000 0.00001 2.65806 R34 2.04229 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78886 -0.00000 -0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 0.00000 2.62447 R39 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70768 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R46 2.04699 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 -0.00000 0.00000 0.00000 1.55053 A2 1.90804 -0.00000 -0.00000 -0.00001 -0.00001 1.90803 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 -0.00000 0.00000 0.00000 1.78530 A5 1.91141 0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11260 -0.00000 -0.00001 0.00000 -0.00000 2.11259 A7 2.25888 -0.00000 0.00001 -0.00000 0.00001 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00001 1.96414 A9 2.01121 0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00001 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21411 -0.00000 0.00000 -0.00000 0.00000 2.21411 A14 2.14136 0.00000 -0.00001 0.00000 -0.00000 2.14136 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87633 -0.00000 -0.00001 -0.00000 -0.00001 1.87631 A17 1.90471 -0.00000 0.00001 0.00000 0.00001 1.90472 A18 1.91767 -0.00000 -0.00000 -0.00000 -0.00001 1.91766 A19 1.88338 0.00000 0.00000 0.00001 0.00001 1.88339 A20 1.91404 0.00000 -0.00000 0.00000 -0.00000 1.91404 A21 1.83112 0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A23 1.95502 -0.00000 -0.00000 -0.00001 -0.00001 1.95500 A24 1.93538 -0.00000 -0.00001 -0.00000 -0.00001 1.93537 A25 1.92761 -0.00000 -0.00001 -0.00001 -0.00002 1.92759 A26 1.86394 0.00000 0.00002 0.00002 0.00004 1.86398 A27 2.09757 0.00000 0.00001 0.00000 0.00001 2.09758 A28 2.12674 0.00000 -0.00000 0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 -0.00000 -0.00000 -0.00001 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13465 0.00000 -0.00001 0.00001 -0.00000 2.13465 A32 2.07169 -0.00000 0.00001 -0.00001 -0.00000 2.07169 A33 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 A34 2.08795 -0.00000 -0.00000 -0.00000 -0.00000 2.08795 A35 2.13101 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06866 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A37 2.06739 0.00000 -0.00000 0.00001 0.00000 2.06739 A38 2.14589 -0.00000 0.00000 -0.00000 0.00000 2.14589 A39 2.08494 0.00000 -0.00000 0.00001 0.00000 2.08494 A40 2.04876 0.00000 -0.00001 0.00001 -0.00000 2.04876 A41 2.08844 -0.00000 0.00000 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1.99803 0.00000 -0.00001 -0.00004 -0.00005 1.99798 D42 -1.09180 0.00000 -0.00001 -0.00004 -0.00005 -1.09185 D43 -2.18414 -0.00000 -0.00002 -0.00004 -0.00005 -2.18419 D44 1.00921 -0.00000 -0.00002 -0.00003 -0.00005 1.00916 D45 0.12425 -0.00000 0.00010 -0.00002 0.00009 0.12434 D46 -3.01628 -0.00000 0.00008 -0.00002 0.00006 -3.01623 D47 -1.90997 0.00000 0.00012 -0.00000 0.00011 -1.90985 D48 1.23268 0.00000 0.00009 -0.00001 0.00008 1.23277 D49 2.26724 0.00000 0.00012 -0.00001 0.00011 2.26734 D50 -0.87330 0.00000 0.00009 -0.00001 0.00008 -0.87322 D51 -3.11129 -0.00000 0.00000 -0.00001 -0.00000 -3.11129 D52 -0.02416 -0.00000 0.00002 -0.00001 0.00001 -0.02414 D53 -0.01945 -0.00000 0.00000 -0.00001 -0.00000 -0.01945 D54 3.06769 -0.00000 0.00002 -0.00001 0.00001 3.06770 D55 0.05112 0.00000 -0.00003 0.00005 0.00002 0.05114 D56 -3.13132 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D57 -3.03984 0.00000 -0.00004 0.00005 0.00002 -3.03983 D58 0.06090 -0.00000 -0.00000 -0.00000 -0.00000 0.06089 D59 -3.13959 0.00000 0.00000 0.00000 0.00001 -3.13958 D60 -0.04872 0.00000 0.00000 0.00001 0.00001 -0.04871 D61 0.05448 -0.00000 -0.00002 0.00001 -0.00001 0.05447 D62 -3.13784 0.00000 -0.00002 0.00002 -0.00000 -3.13784 D63 -3.11588 0.00000 -0.00001 -0.00000 -0.00001 -3.11589 D64 0.07773 0.00000 -0.00001 0.00001 -0.00001 0.07772 D65 0.07714 -0.00000 -0.00001 -0.00001 -0.00002 0.07712 D66 -3.01244 -0.00000 -0.00001 -0.00000 -0.00002 -3.01245 D67 -0.03581 0.00000 0.00001 0.00000 0.00001 -0.03580 D68 3.05128 0.00000 0.00001 -0.00001 0.00001 3.05129 D69 3.06700 -0.00000 0.00003 -0.00005 -0.00002 3.06698 D70 -0.03285 0.00000 -0.00000 0.00000 0.00000 -0.03285 D71 0.06649 -0.00000 -0.00006 -0.00002 -0.00007 0.06641 D72 -3.12733 -0.00000 -0.00004 -0.00001 -0.00005 -3.12739 D73 -3.07615 -0.00000 -0.00003 -0.00001 -0.00004 -3.07619 D74 0.01321 -0.00000 -0.00001 -0.00001 -0.00002 0.01319 D75 0.00445 -0.00000 -0.00001 0.00000 -0.00001 0.00444 D76 3.13715 -0.00000 -0.00000 0.00001 0.00000 3.13715 D77 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-0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000563 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-7.874858D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178144 5.331314 7.730145 2 9 0 -0.352945 7.444878 1.377773 3 9 0 2.907767 10.175681 4.807876 4 8 0 2.678635 5.922044 5.014910 5 1 0 1.729919 5.728142 4.974101 6 7 0 5.251810 6.053662 1.657488 7 7 0 4.960874 8.133014 2.522842 8 7 0 4.759223 7.181652 3.479059 9 7 0 1.858200 7.717744 8.755133 10 7 0 -0.058619 9.158483 15.995472 11 6 0 5.252104 7.403801 1.456766 12 6 0 4.934445 5.954300 2.939197 13 6 0 4.384045 7.547885 4.830480 14 6 0 2.867282 7.325212 5.116052 15 6 0 1.980913 8.110978 4.082152 16 6 0 1.171909 7.413951 3.174439 17 6 0 0.426718 8.133886 2.247697 18 6 0 0.414288 9.532663 2.229264 19 6 0 1.243031 10.213592 3.107154 20 6 0 2.014301 9.506323 3.991476 21 6 0 2.512240 7.838960 6.463634 22 6 0 2.175635 7.115822 7.593915 23 6 0 1.757083 5.490070 9.365806 24 6 0 1.630344 6.838441 9.745685 25 6 0 1.269867 7.315621 11.094883 26 6 0 1.080285 6.424635 12.164967 27 6 0 0.738709 6.893856 13.426693 28 6 0 0.580953 8.273712 13.639471 29 6 0 0.770018 9.173900 12.576406 30 6 0 1.111036 8.694465 11.319352 31 6 0 0.228124 8.761975 14.939532 32 1 0 5.478745 7.860752 0.503173 33 1 0 4.821290 5.044676 3.509772 34 1 0 1.144027 6.332410 3.136466 35 1 0 -0.282020 10.036669 1.560287 36 1 0 2.512727 8.915697 6.589196 37 1 0 1.614398 4.611564 9.978880 38 1 0 1.200990 5.356533 12.025092 39 1 0 0.594961 6.199664 14.246749 40 1 0 0.648650 10.238590 12.741109 41 1 0 1.257295 9.383448 10.496381 42 1 0 4.635715 8.596655 4.966874 43 1 0 4.951881 6.938679 5.537198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157248 0.000000 3 F 5.704375 5.463985 0.000000 4 O 2.823465 4.973758 4.264832 0.000000 5 H 2.820311 4.496563 4.603863 0.969188 0.000000 6 N 6.844441 5.781608 5.693024 4.232119 4.848670 7 N 6.535221 5.479177 3.689053 4.038243 4.714992 8 N 5.306360 5.533439 3.762692 2.876508 3.677570 9 N 2.616871 7.706430 4.766957 4.229293 4.274479 10 N 9.379017 14.720740 11.618796 11.770294 11.680613 11 C 7.286955 5.605756 4.940564 4.634515 5.252167 12 C 5.562238 5.711074 5.041769 3.065665 3.802758 13 C 4.264651 5.862667 3.014169 2.363429 3.221254 14 C 3.359170 4.935475 2.867365 1.419401 1.965802 15 C 4.590565 3.633765 2.376706 2.479574 2.556653 16 C 5.109241 2.356723 3.648078 2.807730 2.528262 17 C 6.401494 1.356235 4.108412 4.197719 3.862539 18 C 7.142983 2.381708 3.644194 5.091529 4.872309 19 C 6.788455 3.633686 2.380177 4.910996 4.882808 20 C 5.606709 4.084709 1.383052 3.786266 3.914214 21 C 2.829127 5.850689 2.891062 2.408538 2.699312 22 C 1.789703 6.718811 4.202471 2.886067 2.997957 23 C 1.696432 8.490122 6.637299 4.468350 4.398237 24 C 2.575640 8.621088 6.095157 4.931423 4.900071 25 C 4.010474 9.852535 7.098528 6.394744 6.340008 26 C 4.697690 10.929712 8.457944 7.343748 7.253667 27 C 6.079817 12.110814 9.474132 8.687106 8.589977 28 C 6.791823 12.325112 9.328913 9.182247 9.104323 29 C 6.343070 11.386833 8.119334 8.449474 8.401768 30 C 5.033082 10.126189 6.915314 7.063262 7.031664 31 C 8.218715 13.637951 10.574947 10.609823 10.524702 32 H 8.337934 5.911555 5.522616 5.652873 6.212159 33 H 4.987979 6.089260 5.627952 2.761555 3.488260 34 H 4.813883 2.563496 4.546990 2.460076 2.021215 35 H 8.140020 2.599177 4.554219 6.134334 5.853669 36 H 3.776442 6.126525 2.217366 3.386423 3.658118 37 H 2.427480 9.266993 7.705288 5.243182 5.129123 38 H 4.404774 10.960899 8.844517 7.186507 7.080560 39 H 6.762146 12.963781 10.500004 9.468136 9.353740 40 H 7.178473 11.744506 8.248864 9.080064 9.046530 41 H 4.991975 9.460440 5.975849 6.636870 6.639293 42 H 4.933333 6.252597 2.346147 3.314516 4.083144 43 H 3.884103 6.760047 3.897242 2.544401 3.487623 6 7 8 9 10 6 N 0.000000 7 N 2.270944 0.000000 8 N 2.198437 1.363856 0.000000 9 N 8.041288 6.974273 6.044856 0.000000 10 N 15.601870 14.413835 13.556550 7.627085 0.000000 11 C 1.364978 1.324041 2.093311 8.055017 15.577440 12 C 1.324150 2.218298 1.352237 6.811617 14.340982 13 C 3.612976 2.449551 1.449560 4.670294 12.123874 14 C 4.389132 3.429345 2.505952 3.796740 11.414182 15 C 4.561832 3.363347 2.991050 4.691102 12.131947 16 C 4.560385 3.911251 3.607711 5.630935 12.997557 17 C 5.287455 4.542497 4.603651 6.676004 13.794443 18 C 5.985983 4.766198 5.095852 6.925733 13.779409 19 C 5.956245 4.300301 4.657745 6.205430 12.996780 20 C 5.277293 3.567233 3.633354 5.090757 12.186629 21 C 5.813052 4.648883 3.793241 2.386091 9.960241 22 C 6.769949 5.874352 4.859146 1.345920 8.930314 23 C 8.482271 8.004722 6.821150 2.312072 7.791437 24 C 8.896619 8.058400 7.012723 1.343982 6.877138 25 C 10.320505 9.368647 8.378205 2.445868 5.401554 26 C 11.311337 10.533190 9.463226 3.728840 4.841879 27 C 12.632822 11.758237 10.733256 4.873964 3.516090 28 C 13.050420 11.949182 11.040132 5.079097 2.596653 29 C 12.208404 10.941703 10.131364 4.231626 3.518080 30 C 10.838426 9.618476 8.778842 2.843846 4.842468 31 C 14.456316 13.302959 12.424602 6.480306 1.163807 32 H 2.156274 2.102708 3.136046 9.012415 16.503267 33 H 2.152755 3.245203 2.138097 6.590827 14.022468 34 H 4.374809 4.264625 3.729373 5.830832 13.220706 35 H 6.818876 5.660244 6.103028 7.856448 14.463599 36 H 6.325786 4.810535 4.210298 2.560230 9.754424 37 H 9.195432 8.898989 7.664395 3.347439 7.724819 38 H 11.152683 10.589538 9.435399 4.086548 5.639624 39 H 13.423749 12.658950 11.586566 5.835939 3.498544 40 H 12.710207 11.289008 10.584293 4.868849 3.501105 41 H 10.255226 8.880169 8.145810 2.483466 5.658820 42 H 4.218818 2.508781 2.056959 4.778910 11.999266 43 H 3.990660 3.242354 2.081367 4.531325 11.807122 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486579 2.533654 0.000000 14 C 4.368515 3.300191 1.559392 0.000000 15 C 4.253639 3.831574 2.579169 1.572269 0.000000 16 C 4.427019 4.042598 3.616384 2.579153 1.401527 17 C 4.943981 5.054539 4.761785 3.851982 2.404427 18 C 5.341654 5.808658 5.144379 4.384469 2.812240 19 C 5.166370 5.638823 4.465627 3.875127 2.432299 20 C 4.618302 4.717138 3.186706 2.597979 1.398686 21 C 5.724067 4.673401 2.501114 1.485250 2.455149 22 C 6.871113 5.534127 3.563752 2.581090 3.655234 23 C 8.856096 7.184180 5.630694 4.760325 5.902225 24 C 9.063275 7.617550 5.678505 4.816686 5.815312 25 C 10.428772 9.044199 6.999628 6.188557 7.093417 26 C 11.533794 10.009525 8.122267 7.327455 8.305828 27 C 12.802731 11.334660 9.360080 8.589740 9.504993 28 C 13.076494 11.782548 9.622300 8.875564 9.660679 29 C 12.118941 10.981078 8.700833 7.966997 8.645717 30 C 10.774269 9.610097 7.357493 6.590917 7.312606 31 C 14.452335 13.192443 10.997210 10.272790 11.017203 32 H 1.081439 3.140865 4.474577 5.327776 5.010642 33 H 3.156881 1.079710 2.863827 3.405749 4.218716 34 H 4.565694 3.814335 3.852892 2.806069 2.181284 35 H 6.129376 6.765992 6.217747 5.469330 3.897301 36 H 6.010978 5.287446 2.909609 2.196703 2.686199 37 H 9.677598 7.898277 6.542090 5.707950 6.866704 38 H 11.501841 9.841214 8.166781 7.374758 8.443076 39 H 13.664647 12.114126 10.239188 9.476282 10.435181 40 H 12.512562 11.523917 9.152657 8.458818 9.015497 41 H 10.079292 9.076977 6.726685 5.981332 6.579144 42 H 3.758150 3.344062 1.087133 2.183157 2.840175 43 H 4.117814 2.778293 1.092255 2.161556 3.509715 16 17 18 19 20 16 C 0.000000 17 C 1.390131 0.000000 18 C 2.440551 1.398954 0.000000 19 C 2.801353 2.393786 1.386062 0.000000 20 C 2.398999 2.728510 2.380362 1.370078 0.000000 21 C 3.577139 4.712802 5.019952 4.302991 3.023178 22 C 4.541819 5.716398 6.141901 5.531452 4.326441 23 C 6.509744 7.708897 8.311190 7.857903 6.714155 24 C 6.612311 7.703682 8.076770 7.457330 6.354207 25 C 7.921660 8.924861 9.178588 8.497221 7.470726 26 C 9.045260 10.084687 10.431758 9.819708 8.784938 27 C 10.274574 11.251887 11.508734 10.852091 9.872965 28 C 10.516907 11.393676 11.480660 10.729921 9.831462 29 C 9.573711 10.386612 10.359469 9.537895 8.681001 30 C 8.245183 9.114684 9.155203 8.352567 7.427838 31 C 11.879618 12.708919 12.734973 11.964214 11.117753 32 H 5.087645 5.351724 5.605658 5.500713 5.184451 33 H 4.363931 5.517998 6.418987 6.299503 5.293157 34 H 1.082566 2.133015 3.405459 3.882555 3.400314 35 H 3.405591 2.143695 1.089219 2.179422 3.386006 36 H 3.964039 4.879679 4.877817 3.926994 2.710243 37 H 7.372217 8.578375 9.258187 8.873627 7.743875 38 H 9.086687 10.193656 10.677884 10.154921 9.078613 39 H 11.153627 12.155112 12.472428 11.858423 10.868263 40 H 9.988672 10.704706 10.538128 9.652306 8.885792 41 H 7.582680 8.384035 8.311326 7.435726 6.549958 42 H 4.075484 5.032269 5.117721 4.193251 2.941209 43 H 4.482935 5.720702 6.185542 5.512327 4.196598 21 22 23 24 25 21 C 0.000000 22 C 1.383390 0.000000 23 C 3.809219 2.440871 0.000000 24 C 3.542688 2.237051 1.406582 0.000000 25 C 4.823468 3.621755 2.561196 1.475798 0.000000 26 C 6.046156 4.751004 3.027667 2.515298 1.405304 27 C 7.247263 6.011266 4.415711 3.787862 2.428447 28 C 7.443892 6.358653 5.234134 4.280513 2.804901 29 C 6.494874 5.571056 4.985264 3.769285 2.428571 30 C 5.125745 4.183822 3.808132 2.488159 1.405995 31 C 8.826664 7.775648 6.641499 5.713340 4.237747 32 H 6.657906 7.857740 9.900361 10.063764 11.410352 33 H 4.676006 5.288607 6.624264 7.230930 8.677771 34 H 3.900223 4.641853 6.315857 6.646379 8.019908 35 H 6.056453 7.139754 9.260434 8.993695 10.035984 36 H 1.084034 2.088694 4.473867 3.880337 4.940259 37 H 4.855837 3.503477 1.080736 2.239110 2.945520 38 H 6.229899 4.866247 2.720087 2.752470 2.169807 39 H 8.181694 6.899135 5.067312 4.662577 3.411029 40 H 6.974087 6.211036 5.930408 4.636519 3.411703 41 H 4.497041 3.796022 4.084897 2.679510 2.152736 42 H 2.706204 3.891813 6.106390 5.912750 7.107916 43 H 2.760551 3.459625 5.192633 5.362277 6.677363 26 27 28 29 30 26 C 0.000000 27 C 1.388811 0.000000 28 C 2.417143 1.405049 0.000000 29 C 2.797142 2.433632 1.405771 0.000000 30 C 2.422424 2.796731 2.416810 1.387925 0.000000 31 C 3.726600 2.457488 1.432846 2.459207 3.726902 32 H 12.546167 13.799282 14.025735 13.025338 11.694515 33 H 9.529523 10.882659 11.446307 10.754867 9.384908 34 H 9.029197 10.313499 10.695738 9.865415 8.517043 35 H 11.285473 12.317904 12.237624 11.099822 9.948944 36 H 6.272679 7.347540 7.338275 6.241025 4.938427 37 H 2.889892 4.226476 5.280082 5.317427 4.326698 38 H 1.083964 2.131092 3.391254 3.880976 3.412910 39 H 2.149411 1.084001 2.161170 3.415665 3.880723 40 H 3.881302 3.415462 2.161570 1.084169 2.149306 41 H 3.401483 3.879914 3.401172 2.146592 1.083223 42 H 8.316928 9.468617 9.579109 8.554637 7.265460 43 H 7.692907 8.944102 9.302374 8.487323 7.160181 31 32 33 34 35 31 C 0.000000 32 H 15.387972 0.000000 33 H 12.866814 4.171590 0.000000 34 H 12.085282 5.297154 3.914062 0.000000 35 H 13.449510 6.248082 7.400288 4.270771 0.000000 36 H 8.658589 6.851996 5.458674 4.524163 5.861494 37 H 6.614812 10.736825 7.233333 7.071152 10.193178 38 H 4.586662 12.542923 9.258213 8.942217 11.559202 39 H 2.679544 14.679796 11.596488 11.124633 13.282997 40 H 2.681474 13.369780 11.384431 10.380405 11.221306 41 H 4.602936 10.954608 8.963242 7.968061 9.091202 42 H 10.904499 4.601834 3.843714 4.546326 6.153260 43 H 10.679054 5.144824 2.777545 4.542117 7.266849 36 37 38 39 40 36 H 0.000000 37 H 5.551803 0.000000 38 H 6.628520 2.216499 0.000000 39 H 8.348220 4.666478 2.452325 0.000000 40 H 6.562840 6.342397 4.965103 4.310772 0.000000 41 H 4.130496 4.813129 4.307688 4.963913 2.478008 42 H 2.690873 7.080219 8.492006 10.401410 8.889959 43 H 3.311310 6.023520 7.659317 9.766533 9.016848 41 42 43 41 H 0.000000 42 H 6.527497 0.000000 43 H 6.649839 1.781605 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098697 0.0578068 0.0546327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5862248129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000129 -0.000073 0.000033 Rot= 1.000000 0.000001 -0.000000 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000108 0.000001129 -0.000000484 2 9 -0.000001012 0.000000849 -0.000000405 3 9 -0.000002823 -0.000001531 -0.000002998 4 8 0.000001544 0.000000103 0.000000228 5 1 -0.000002884 0.000000211 -0.000000986 6 7 -0.000002438 -0.000000222 -0.000002668 7 7 -0.000000535 0.000001003 0.000000400 8 7 0.000000444 -0.000001102 -0.000002744 9 7 0.000000033 0.000001175 0.000001237 10 7 0.000001962 -0.000000906 -0.000000625 11 6 0.000000140 -0.000001293 0.000001568 12 6 -0.000000603 0.000000667 0.000002123 13 6 -0.000000429 0.000000992 0.000000345 14 6 -0.000003721 0.000000334 0.000000395 15 6 0.000000052 -0.000000156 -0.000000981 16 6 0.000000276 -0.000000597 0.000001292 17 6 0.000000182 0.000004158 0.000002055 18 6 -0.000000654 -0.000001348 -0.000000217 19 6 -0.000001754 0.000000993 -0.000001245 20 6 0.000006114 0.000002218 0.000004993 21 6 0.000001428 -0.000000525 -0.000000329 22 6 0.000000188 -0.000002784 -0.000000050 23 6 -0.000000495 -0.000001250 -0.000001128 24 6 0.000000225 0.000000969 0.000000649 25 6 0.000000922 0.000000415 -0.000001210 26 6 -0.000000034 0.000000163 0.000000845 27 6 0.000000814 0.000000128 -0.000001064 28 6 0.000001424 -0.000000791 -0.000000716 29 6 0.000001007 -0.000001093 0.000000910 30 6 0.000000791 -0.000000448 0.000000062 31 6 0.000000234 0.000000636 0.000002192 32 1 -0.000000605 -0.000000235 -0.000000524 33 1 -0.000000886 -0.000001046 -0.000000862 34 1 -0.000001090 0.000000297 -0.000001189 35 1 0.000000353 0.000001951 0.000000440 36 1 -0.000000024 -0.000000086 0.000001074 37 1 -0.000000523 -0.000000505 -0.000000003 38 1 0.000000038 -0.000000980 -0.000000486 39 1 0.000000450 -0.000000711 0.000000348 40 1 0.000001291 0.000000107 0.000000569 41 1 0.000000870 -0.000000031 0.000000246 42 1 -0.000000257 0.000000130 -0.000000502 43 1 0.000000096 -0.000000989 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006114 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004763 RMS 0.000000662 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= -9.80D-10 DEPred=-7.87D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.16D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00057 0.00241 0.00350 0.00771 0.01014 Eigenvalues --- 0.01192 0.01479 0.01486 0.01625 0.01733 Eigenvalues --- 0.01750 0.01762 0.01947 0.02015 0.02018 Eigenvalues --- 0.02043 0.02083 0.02088 0.02110 0.02127 Eigenvalues --- 0.02129 0.02149 0.02159 0.02165 0.02229 Eigenvalues --- 0.02247 0.02287 0.02339 0.02418 0.02448 Eigenvalues --- 0.02475 0.03648 0.04465 0.04828 0.05505 Eigenvalues --- 0.05766 0.06425 0.06509 0.07362 0.07613 Eigenvalues --- 0.08178 0.08214 0.09482 0.12465 0.13121 Eigenvalues --- 0.15662 0.15778 0.15966 0.15987 0.15994 Eigenvalues --- 0.16000 0.16006 0.16015 0.16029 0.16163 Eigenvalues --- 0.16278 0.17415 0.19398 0.21477 0.22041 Eigenvalues --- 0.22699 0.22986 0.23289 0.23675 0.23858 Eigenvalues --- 0.23910 0.24088 0.24382 0.24782 0.25017 Eigenvalues --- 0.25031 0.25127 0.25258 0.25741 0.25855 Eigenvalues --- 0.26835 0.28268 0.31175 0.32861 0.33584 Eigenvalues --- 0.34420 0.34679 0.35013 0.35111 0.35291 Eigenvalues --- 0.35379 0.35397 0.35526 0.35564 0.35718 Eigenvalues --- 0.35896 0.35962 0.36353 0.37079 0.38808 Eigenvalues --- 0.38900 0.39834 0.40677 0.41223 0.41916 Eigenvalues --- 0.42441 0.43773 0.44389 0.44696 0.45129 Eigenvalues --- 0.45549 0.45977 0.46069 0.46116 0.47895 Eigenvalues --- 0.48500 0.50053 0.50351 0.50781 0.51007 Eigenvalues --- 0.52520 0.53495 0.54302 0.54885 0.55496 Eigenvalues --- 0.58800 0.64470 1.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.14613302D-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= 5.66114101D-04 Quartic linear search produced a step of 0.23595. Iteration 1 RMS(Cart)= 0.00011575 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 3.38205 -0.00000 0.00000 -0.00000 -0.00000 3.38205 R2 3.20579 -0.00000 -0.00000 -0.00000 -0.00000 3.20579 R3 2.56291 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61359 -0.00000 -0.00000 -0.00001 -0.00001 2.61358 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00001 2.68229 R7 2.57943 -0.00000 0.00000 -0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57732 -0.00000 0.00000 -0.00000 0.00000 2.57732 R10 2.50208 0.00000 -0.00000 -0.00000 -0.00000 2.50207 R11 2.55536 -0.00000 -0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54342 0.00000 0.00000 0.00000 0.00000 2.54342 R14 2.53976 -0.00000 0.00000 -0.00000 -0.00000 2.53976 R15 2.19928 -0.00000 -0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94682 0.00000 0.00000 0.00000 0.00001 2.94683 R19 2.05438 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97116 -0.00000 -0.00001 -0.00001 -0.00002 2.97114 R22 2.80672 -0.00000 0.00000 -0.00000 0.00000 2.80672 R23 2.64850 0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64313 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64364 -0.00000 -0.00000 -0.00000 -0.00001 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58907 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 -0.00000 -0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 -0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04839 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04846 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 -0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90803 -0.00000 -0.00000 -0.00001 -0.00001 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 -0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 -0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25888 A8 1.96414 -0.00000 0.00000 -0.00000 -0.00000 1.96414 A9 2.01121 0.00000 -0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 0.00000 2.12159 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21411 A14 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A15 1.96752 -0.00000 0.00000 -0.00000 0.00000 1.96752 A16 1.87631 0.00000 -0.00000 0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A18 1.91766 0.00000 -0.00000 0.00000 0.00000 1.91766 A19 1.88339 0.00000 0.00000 -0.00000 0.00000 1.88339 A20 1.91404 0.00000 -0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A23 1.95500 -0.00000 -0.00000 -0.00000 -0.00001 1.95500 A24 1.93537 -0.00000 -0.00000 -0.00000 -0.00001 1.93537 A25 1.92759 -0.00000 -0.00001 -0.00001 -0.00002 1.92757 A26 1.86398 0.00000 0.00001 0.00002 0.00003 1.86401 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 -0.00000 0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A30 2.07560 -0.00000 0.00000 -0.00000 0.00000 2.07560 A31 2.13465 0.00000 -0.00000 0.00001 0.00001 2.13466 A32 2.07169 -0.00000 -0.00000 -0.00001 -0.00001 2.07168 A33 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 A34 2.08795 -0.00000 -0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06866 -0.00000 -0.00000 -0.00000 -0.00000 2.06866 A37 2.06739 0.00000 0.00000 0.00001 0.00001 2.06740 A38 2.14589 -0.00000 0.00000 -0.00000 -0.00000 2.14589 A39 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 A41 2.08844 -0.00000 -0.00000 0.00000 0.00000 2.08844 A42 2.14528 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03595 0.00000 0.00000 0.00001 0.00001 2.03595 A45 2.00941 -0.00000 -0.00000 -0.00001 -0.00001 2.00940 A46 1.96122 0.00000 -0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 -0.00000 0.00000 0.00000 2.19329 A48 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 -0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 -0.00000 0.00000 -0.00000 1.99637 A53 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 -0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 -0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 -0.00000 0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 -0.00000 0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 -0.00000 0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A74 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 -0.00645 0.00000 -0.00000 -0.00001 -0.00001 -0.00646 D2 3.08722 0.00000 0.00000 0.00000 0.00000 3.08722 D3 0.00114 -0.00000 0.00000 0.00000 0.00001 0.00114 D4 3.13695 -0.00000 0.00000 -0.00001 -0.00000 3.13695 D5 -2.91133 0.00000 -0.00002 0.00003 0.00001 -2.91132 D6 -0.81185 -0.00000 -0.00002 0.00002 0.00000 -0.81185 D7 1.28027 0.00000 -0.00001 0.00005 0.00004 1.28031 D8 0.00226 -0.00000 0.00000 -0.00001 -0.00000 0.00226 D9 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13655 D10 -0.00416 0.00000 -0.00000 0.00001 0.00001 -0.00415 D11 3.13720 0.00000 -0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00001 -0.00311 D13 -3.12073 0.00000 0.00000 0.00001 0.00001 -3.12072 D14 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D15 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D16 0.00483 -0.00000 -0.00000 -0.00001 -0.00001 0.00482 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.11983 -0.00000 0.00000 -0.00001 -0.00001 3.11981 D19 -0.02155 -0.00000 0.00000 -0.00001 -0.00000 -0.02155 D20 1.79093 0.00000 0.00002 0.00004 0.00007 1.79100 D21 -0.32509 0.00000 0.00003 0.00004 0.00007 -0.32502 D22 -2.39988 0.00000 0.00003 0.00004 0.00007 -2.39981 D23 -1.32140 0.00000 0.00002 0.00005 0.00007 -1.32133 D24 2.84577 0.00000 0.00002 0.00005 0.00007 2.84584 D25 0.77098 0.00000 0.00002 0.00005 0.00007 0.77105 D26 0.01019 -0.00000 0.00000 0.00001 0.00001 0.01020 D27 -3.08554 -0.00000 -0.00000 0.00000 -0.00000 -3.08554 D28 -0.00952 -0.00000 0.00000 -0.00001 -0.00001 -0.00952 D29 3.14046 0.00000 -0.00000 -0.00000 -0.00001 3.14045 D30 1.12878 -0.00000 0.00002 -0.00008 -0.00007 1.12871 D31 -0.98186 0.00000 0.00002 -0.00008 -0.00006 -0.98192 D32 -3.04465 -0.00000 0.00001 -0.00010 -0.00009 -3.04473 D33 -3.06208 -0.00000 0.00001 -0.00008 -0.00007 -3.06216 D34 1.11046 0.00000 0.00001 -0.00007 -0.00006 1.11040 D35 -0.95232 -0.00000 0.00000 -0.00009 -0.00009 -0.95241 D36 -0.97586 0.00000 0.00001 -0.00008 -0.00007 -0.97593 D37 -3.08650 0.00000 0.00001 -0.00007 -0.00006 -3.08656 D38 1.13390 -0.00000 0.00000 -0.00009 -0.00008 1.13382 D39 -0.03947 0.00000 -0.00001 -0.00000 -0.00001 -0.03948 D40 -3.12930 0.00000 -0.00001 -0.00001 -0.00001 -3.12931 D41 1.99798 0.00000 -0.00001 -0.00001 -0.00002 1.99796 D42 -1.09185 0.00000 -0.00001 -0.00001 -0.00002 -1.09188 D43 -2.18419 -0.00000 -0.00001 -0.00001 -0.00002 -2.18422 D44 1.00916 -0.00000 -0.00001 -0.00002 -0.00003 1.00913 D45 0.12434 0.00000 0.00002 0.00003 0.00005 0.12438 D46 -3.01623 -0.00000 0.00001 0.00001 0.00002 -3.01620 D47 -1.90985 0.00000 0.00003 0.00004 0.00007 -1.90979 D48 1.23277 0.00000 0.00002 0.00002 0.00004 1.23281 D49 2.26734 0.00000 0.00003 0.00004 0.00006 2.26740 D50 -0.87322 0.00000 0.00002 0.00002 0.00004 -0.87318 D51 -3.11129 -0.00000 -0.00000 -0.00001 -0.00001 -3.11131 D52 -0.02414 -0.00000 0.00000 -0.00001 -0.00001 -0.02415 D53 -0.01945 -0.00000 -0.00000 -0.00001 -0.00001 -0.01946 D54 3.06770 -0.00000 0.00000 -0.00001 -0.00000 3.06770 D55 0.05114 0.00000 0.00000 -0.00000 0.00000 0.05114 D56 -3.13133 0.00000 -0.00000 0.00001 0.00001 -3.13131 D57 -3.03983 0.00000 0.00000 -0.00001 -0.00000 -3.03983 D58 0.06089 0.00000 -0.00000 0.00001 0.00001 0.06090 D59 -3.13958 -0.00000 0.00000 -0.00001 -0.00001 -3.13959 D60 -0.04871 0.00000 0.00000 0.00000 0.00001 -0.04870 D61 0.05447 -0.00000 -0.00000 -0.00001 -0.00001 0.05446 D62 -3.13784 0.00000 -0.00000 0.00001 0.00000 -3.13784 D63 -3.11589 0.00000 -0.00000 0.00001 0.00000 -3.11588 D64 0.07772 0.00000 -0.00000 -0.00000 -0.00000 0.07772 D65 0.07712 -0.00000 -0.00000 -0.00000 -0.00001 0.07711 D66 -3.01245 -0.00000 -0.00000 -0.00001 -0.00002 -3.01247 D67 -0.03580 0.00000 0.00000 0.00001 0.00001 -0.03579 D68 3.05129 0.00000 0.00000 0.00002 0.00002 3.05131 D69 3.06698 -0.00000 -0.00000 0.00001 0.00000 3.06698 D70 -0.03285 -0.00000 0.00000 -0.00001 -0.00001 -0.03286 D71 0.06641 -0.00000 -0.00002 -0.00004 -0.00005 0.06636 D72 -3.12739 -0.00000 -0.00001 -0.00003 -0.00004 -3.12743 D73 -3.07619 -0.00000 -0.00001 -0.00002 -0.00003 -3.07622 D74 0.01319 -0.00000 -0.00001 -0.00001 -0.00002 0.01317 D75 0.00444 0.00000 -0.00000 0.00000 -0.00000 0.00444 D76 3.13715 0.00000 0.00000 -0.00000 -0.00000 3.13715 D77 -3.13083 0.00000 -0.00000 0.00001 0.00001 -3.13082 D78 0.00188 -0.00000 0.00000 0.00001 0.00001 0.00189 D79 -3.09439 -0.00000 -0.00003 0.00008 0.00004 -3.09434 D80 0.04741 -0.00000 -0.00003 0.00008 0.00004 0.04745 D81 0.05657 -0.00000 -0.00004 0.00008 0.00004 0.05661 D82 -3.08482 0.00000 -0.00004 0.00008 0.00004 -3.08478 D83 -3.13938 0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 -0.00000 0.00001 0.00000 0.00629 D85 0.00201 -0.00000 -0.00000 0.00000 0.00000 0.00201 D86 -3.13551 -0.00000 -0.00000 0.00001 0.00000 -3.13550 D87 3.13955 -0.00000 0.00000 -0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00069 D92 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D93 3.13691 0.00000 0.00000 -0.00001 -0.00000 3.13691 D94 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D101 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-3.742227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178089 5.331348 7.730109 2 9 0 -0.352839 7.444896 1.377590 3 9 0 2.907643 10.175746 4.807869 4 8 0 2.678553 5.922104 5.014888 5 1 0 1.729837 5.728205 4.974033 6 7 0 5.251847 6.053528 1.657653 7 7 0 4.960971 8.132940 2.522889 8 7 0 4.759213 7.181633 3.479139 9 7 0 1.858144 7.717765 8.755130 10 7 0 -0.058484 9.158404 15.995539 11 6 0 5.252224 7.403657 1.456868 12 6 0 4.934407 5.954246 2.939352 13 6 0 4.383965 7.547954 4.830519 14 6 0 2.867189 7.325277 5.116035 15 6 0 1.980868 8.111026 4.082093 16 6 0 1.171923 7.413990 3.174334 17 6 0 0.426761 8.133917 2.247562 18 6 0 0.414307 9.532691 2.229130 19 6 0 1.242991 10.213630 3.107066 20 6 0 2.014237 9.506373 3.991422 21 6 0 2.512124 7.839010 6.463616 22 6 0 2.175561 7.115857 7.593899 23 6 0 1.757075 5.490083 9.365783 24 6 0 1.630328 6.838450 9.745680 25 6 0 1.269883 7.315614 11.094890 26 6 0 1.080397 6.424617 12.164982 27 6 0 0.738852 6.893819 13.426724 28 6 0 0.581031 8.273666 13.639509 29 6 0 0.770001 9.173864 12.576437 30 6 0 1.110989 8.694449 11.319367 31 6 0 0.228233 8.761911 14.939587 32 1 0 5.478945 7.860547 0.503264 33 1 0 4.821170 5.044656 3.509963 34 1 0 1.144060 6.332449 3.136348 35 1 0 -0.281968 10.036691 1.560111 36 1 0 2.512576 8.915747 6.589189 37 1 0 1.614413 4.611570 9.978852 38 1 0 1.201156 5.356521 12.025100 39 1 0 0.595179 6.199619 14.246786 40 1 0 0.648582 10.238548 12.741146 41 1 0 1.257175 9.383441 10.496389 42 1 0 4.635613 8.596738 4.966851 43 1 0 4.951779 6.938803 5.537304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157316 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823452 4.973748 4.264834 0.000000 5 H 2.820351 4.496551 4.603853 0.969190 0.000000 6 N 6.844286 5.781595 5.693139 4.232037 4.848584 7 N 6.535173 5.479205 3.689220 4.038227 4.714985 8 N 5.306270 5.533434 3.762784 2.876471 3.677538 9 N 2.616872 7.706555 4.766968 4.229289 4.274518 10 N 9.379016 14.720977 11.618814 11.770289 11.680666 11 C 7.286860 5.605775 4.940723 4.634467 5.252124 12 C 5.562072 5.711051 5.041843 3.065577 3.802670 13 C 4.264604 5.862649 3.014188 2.363431 3.221254 14 C 3.359165 4.935469 2.867364 1.419404 1.965801 15 C 4.590591 3.633765 2.376706 2.479567 2.556640 16 C 5.109290 2.356723 3.648075 2.807721 2.528251 17 C 6.401552 1.356236 4.108407 4.197711 3.862525 18 C 7.143037 2.381705 3.644193 5.091523 4.872292 19 C 6.788491 3.633682 2.380175 4.910990 4.882789 20 C 5.606733 4.084710 1.383047 3.786263 3.914200 21 C 2.829125 5.850726 2.891067 2.408536 2.699321 22 C 1.789701 6.718897 4.202478 2.886061 2.997991 23 C 1.696431 8.490244 6.637305 4.468339 4.398285 24 C 2.575641 8.621233 6.095166 4.931416 4.900119 25 C 4.010474 9.852708 7.098538 6.394736 6.340057 26 C 4.697687 10.929911 8.457949 7.343737 7.253724 27 C 6.079814 12.111032 9.474141 8.687097 8.590034 28 C 6.791821 12.325325 9.328928 9.182241 9.104373 29 C 6.343070 11.387022 8.119355 8.449470 8.401810 30 C 5.033082 10.126357 6.915332 7.063258 7.031703 31 C 8.218715 13.638180 10.574965 10.609818 10.524755 32 H 8.337853 5.911591 5.522804 5.652832 6.212123 33 H 4.987755 6.089215 5.627986 2.761434 3.488135 34 H 4.813944 2.563489 4.546992 2.460074 2.021220 35 H 8.140086 2.599180 4.554216 6.134329 5.853655 36 H 3.776439 6.126562 2.217381 3.386425 3.658119 37 H 2.427480 9.267121 7.705295 5.243171 5.129173 38 H 4.404768 10.961098 8.844515 7.186492 7.080622 39 H 6.762143 12.964014 10.500011 9.468126 9.353803 40 H 7.178474 11.744690 8.248890 9.080063 9.046566 41 H 4.991978 9.460581 5.975873 6.636869 6.639321 42 H 4.933334 6.252534 2.346150 3.314522 4.083144 43 H 3.884026 6.760053 3.897226 2.544435 3.487654 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363857 0.000000 9 N 8.041211 6.974290 6.044809 0.000000 10 N 15.601757 14.413840 13.556477 7.627085 0.000000 11 C 1.364978 1.324041 2.093308 8.055003 15.577410 12 C 1.324151 2.218299 1.352236 6.811510 14.340837 13 C 3.612977 2.449551 1.449561 4.670244 12.123802 14 C 4.389116 3.429380 2.505956 3.796739 11.414181 15 C 4.561854 3.363422 2.991074 4.691161 12.132030 16 C 4.560368 3.911285 3.607706 5.631026 12.997699 17 C 5.287482 4.542561 4.603669 6.676112 13.794633 18 C 5.986064 4.766314 5.095901 6.925843 13.779610 19 C 5.956355 4.300454 4.657817 6.205512 12.996926 20 C 5.277379 3.567372 3.633420 5.090815 12.186717 21 C 5.813029 4.648932 3.793238 2.386090 9.960240 22 C 6.769866 5.874360 4.859098 1.345921 8.930314 23 C 8.482108 8.004675 6.821051 2.312073 7.791438 24 C 8.896498 8.058386 7.012648 1.343981 6.877136 25 C 10.320384 9.368636 8.378128 2.445865 5.401555 26 C 11.311174 10.533147 9.463119 3.728836 4.841880 27 C 12.632665 11.758202 10.733153 4.873960 3.516092 28 C 13.050303 11.949181 11.040057 5.079095 2.596655 29 C 12.208328 10.941735 10.131319 4.231627 3.518079 30 C 10.838352 9.618506 8.778799 2.843847 4.842469 31 C 14.456203 13.302962 12.424529 6.480306 1.163807 32 H 2.156272 2.102708 3.136044 9.012429 16.503276 33 H 2.152756 3.245206 2.138098 6.590661 14.022252 34 H 4.374729 4.264611 3.729337 5.830928 13.220852 35 H 6.818960 5.660355 6.103075 7.856576 14.463848 36 H 6.325816 4.810636 4.210337 2.560222 9.754417 37 H 9.195245 8.898926 7.664285 3.347440 7.724817 38 H 11.152483 10.589463 9.435266 4.086541 5.639627 39 H 13.423567 12.658895 11.586447 5.835935 3.498546 40 H 12.710164 11.289068 10.584271 4.868852 3.501103 41 H 10.255193 8.880234 8.145798 2.483470 5.658820 42 H 4.218821 2.508767 2.056959 4.778910 11.999249 43 H 3.990669 3.242336 2.081367 4.531199 11.806949 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486577 2.533654 0.000000 14 C 4.368528 3.300162 1.559396 0.000000 15 C 4.253698 3.831573 2.579160 1.572260 0.000000 16 C 4.427036 4.042568 3.616367 2.579146 1.401527 17 C 4.944043 5.054543 4.761773 3.851976 2.404428 18 C 5.341780 5.808700 5.144375 4.384465 2.812245 19 C 5.166531 5.638885 4.465628 3.875120 2.432300 20 C 4.618434 4.717186 3.186707 2.597972 1.398688 21 C 5.724090 4.673353 2.501101 1.485250 2.455174 22 C 6.871087 5.534021 3.563709 2.581088 3.655277 23 C 8.856002 7.184003 5.630630 4.760320 5.902271 24 C 9.063222 7.617405 5.678443 4.816683 5.815371 25 C 10.428723 9.044051 6.999559 6.188553 7.093483 26 C 11.533706 10.009341 8.122179 7.327446 8.305897 27 C 12.802652 11.334481 9.359993 8.589733 9.505068 28 C 13.076457 11.782401 9.622228 8.875561 9.660756 29 C 12.118943 10.980967 8.700779 7.966999 8.645791 30 C 10.774268 9.609989 7.357443 6.590918 7.312674 31 C 14.452303 13.192298 10.997139 10.272789 11.017285 32 H 1.081439 3.140864 4.474576 5.327799 5.010718 33 H 3.156881 1.079711 2.863829 3.405693 4.218682 34 H 4.565649 3.814260 3.852876 2.806072 2.181288 35 H 6.129502 6.766035 6.217741 5.469328 3.897307 36 H 6.011057 5.287444 2.909618 2.196709 2.686228 37 H 9.677481 7.898083 6.542026 5.707946 6.866750 38 H 11.501715 9.840999 8.166679 7.374744 8.443140 39 H 13.664545 12.113925 10.239091 9.476273 10.435257 40 H 12.512596 11.523833 9.152617 8.458823 9.015572 41 H 10.079331 9.076907 6.726657 5.981338 6.579208 42 H 3.758142 3.344068 1.087134 2.183161 2.840138 43 H 4.117805 2.778310 1.092256 2.161561 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390132 0.000000 18 C 2.440551 1.398951 0.000000 19 C 2.801350 2.393780 1.386062 0.000000 20 C 2.398999 2.728509 2.380367 1.370080 0.000000 21 C 3.577171 4.712836 5.019987 4.303016 3.023199 22 C 4.541886 5.716474 6.141975 5.531506 4.326480 23 C 6.509827 7.708999 8.311289 7.857971 6.714199 24 C 6.612410 7.703803 8.076891 7.457417 6.354265 25 C 7.921772 8.925003 9.178733 8.497326 7.470793 26 C 9.045385 10.084849 10.431921 9.819822 8.785008 27 C 10.274708 11.252062 11.508913 10.852218 9.873042 28 C 10.517038 11.393849 11.480841 10.730052 9.831543 29 C 9.573831 10.386769 10.359636 9.538020 8.681081 30 C 8.245292 9.114824 9.155350 8.352678 7.427911 31 C 11.879757 12.709103 12.735166 11.964355 11.117840 32 H 5.087678 5.351809 5.605822 5.500917 5.184611 33 H 4.363874 5.517973 6.418991 6.299523 5.293165 34 H 1.082566 2.133013 3.405457 3.882552 3.400317 35 H 3.405595 2.143696 1.089220 2.179421 3.386011 36 H 3.964071 4.879714 4.877855 3.927025 2.710272 37 H 7.372301 8.578479 9.258288 8.873696 7.743919 38 H 9.086809 10.193815 10.678042 10.155028 9.078676 39 H 11.153767 12.155297 12.472616 11.858555 10.868341 40 H 9.988789 10.704858 10.538293 9.652433 8.885875 41 H 7.582777 8.384155 8.311455 7.435827 6.550027 42 H 4.075433 5.032213 5.117670 4.193211 2.941174 43 H 4.482938 5.720706 6.185542 5.512319 4.196584 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809216 2.440869 0.000000 24 C 3.542686 2.237051 1.406585 0.000000 25 C 4.823464 3.621752 2.561197 1.475796 0.000000 26 C 6.046150 4.751000 3.027667 2.515294 1.405304 27 C 7.247258 6.011262 4.415710 3.787859 2.428447 28 C 7.443890 6.358652 5.234133 4.280511 2.804901 29 C 6.494875 5.571057 4.985264 3.769284 2.428571 30 C 5.125746 4.183823 3.808133 2.488158 1.405995 31 C 8.826664 7.775649 6.641500 5.713339 4.237748 32 H 6.657949 7.857736 9.900285 10.063736 11.410333 33 H 4.675915 5.288445 6.624025 7.230722 8.677557 34 H 3.900261 4.641927 6.315950 6.646485 8.020027 35 H 6.056493 7.139840 9.260553 8.993840 10.036160 36 H 1.084034 2.088689 4.473860 3.880329 4.940248 37 H 4.855836 3.503476 1.080737 2.239111 2.945521 38 H 6.229887 4.866238 2.720084 2.752464 2.169807 39 H 8.181688 6.899131 5.067311 4.662574 3.411029 40 H 6.974092 6.211040 5.930409 4.636519 3.411703 41 H 4.497046 3.796027 4.084900 2.679512 2.152736 42 H 2.706226 3.891817 6.106380 5.912742 7.107902 43 H 2.760497 3.459525 5.192511 5.362139 6.677208 26 27 28 29 30 26 C 0.000000 27 C 1.388811 0.000000 28 C 2.417143 1.405048 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387926 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726903 32 H 12.546107 13.799234 14.025733 13.025378 11.694551 33 H 9.529272 10.882411 11.446091 10.754686 9.384733 34 H 9.029329 10.313639 10.695874 9.865538 8.517155 35 H 11.285672 12.318125 12.237846 11.100025 9.949121 36 H 6.272665 7.347528 7.338266 6.241020 4.938421 37 H 2.889892 4.226474 5.280079 5.317425 4.326698 38 H 1.083965 2.131094 3.391255 3.880976 3.412910 39 H 2.149411 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401173 2.146593 1.083224 42 H 8.316896 9.468586 9.579093 8.554638 7.265465 43 H 7.692731 8.943921 9.302206 8.487176 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387978 0.000000 33 H 12.866599 4.171589 0.000000 34 H 12.085425 5.297117 3.913968 0.000000 35 H 13.449749 6.248251 7.400294 4.270771 0.000000 36 H 8.658582 6.852100 5.458625 4.524199 5.861537 37 H 6.614811 10.736724 7.233076 7.071246 10.193302 38 H 4.586666 12.542820 9.257933 8.942349 11.559396 39 H 2.679546 14.679722 11.596219 11.124781 13.283231 40 H 2.681472 13.369856 11.384277 10.380523 11.221507 41 H 4.602937 10.954684 8.963106 7.968159 9.091357 42 H 10.904483 4.601825 3.843727 4.546283 6.153205 43 H 10.678883 5.144811 2.777582 4.542134 7.266848 36 37 38 39 40 36 H 0.000000 37 H 5.551797 0.000000 38 H 6.628502 2.216498 0.000000 39 H 8.348206 4.666476 2.452328 0.000000 40 H 6.562839 6.342396 4.965104 4.310772 0.000000 41 H 4.130494 4.813130 4.307689 4.963914 2.478009 42 H 2.690917 7.080210 8.491960 10.401369 8.889973 43 H 3.311266 6.023402 7.659131 9.766342 9.016716 41 42 43 41 H 0.000000 42 H 6.527522 0.000000 43 H 6.649728 1.781608 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098684 0.0578067 0.0546323 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5835012566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000081 0.000047 -0.000035 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 0.000000613 0.000000646 -0.000000585 2 9 -0.000001121 0.000000910 -0.000000108 3 9 -0.000001041 -0.000000444 -0.000001120 4 8 -0.000000970 0.000001103 0.000001154 5 1 -0.000000832 0.000000100 -0.000000537 6 7 -0.000001928 0.000000417 -0.000001236 7 7 -0.000001479 0.000000070 0.000000291 8 7 -0.000000325 -0.000000060 -0.000000590 9 7 0.000000157 0.000000793 0.000001351 10 7 0.000001719 -0.000000485 0.000000352 11 6 0.000000709 -0.000001300 -0.000000576 12 6 -0.000000980 -0.000000048 0.000000679 13 6 0.000000845 -0.000000068 -0.000000114 14 6 -0.000000729 -0.000002405 -0.000000023 15 6 -0.000001280 0.000002107 -0.000001635 16 6 -0.000000306 -0.000000301 0.000000650 17 6 0.000000210 0.000001846 0.000001276 18 6 -0.000000466 0.000000556 0.000000015 19 6 -0.000000376 0.000001031 -0.000000437 20 6 0.000002908 0.000000223 0.000002751 21 6 0.000000344 0.000000688 0.000000251 22 6 -0.000000640 -0.000002311 -0.000000986 23 6 -0.000001324 -0.000000581 0.000000014 24 6 0.000001001 0.000000321 -0.000001038 25 6 0.000000535 -0.000000276 -0.000000105 26 6 0.000000018 -0.000000210 0.000000743 27 6 0.000000778 -0.000000857 -0.000000548 28 6 0.000001127 -0.000000006 0.000000264 29 6 0.000001115 -0.000000522 0.000000342 30 6 0.000000682 0.000000177 0.000000440 31 6 0.000000723 -0.000000348 0.000000297 32 1 -0.000000678 -0.000000013 -0.000000323 33 1 -0.000000842 -0.000000352 -0.000001047 34 1 -0.000000730 0.000000719 -0.000000634 35 1 0.000000363 0.000001547 0.000000587 36 1 0.000000404 -0.000000188 0.000000421 37 1 -0.000000460 -0.000000138 -0.000000271 38 1 -0.000000031 -0.000000413 -0.000000241 39 1 0.000000473 -0.000000474 0.000000035 40 1 0.000001367 -0.000000165 0.000000439 41 1 0.000000876 -0.000000182 0.000000367 42 1 -0.000000367 -0.000000431 -0.000000010 43 1 -0.000000063 -0.000000676 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002908 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001982 RMS 0.000000362 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.04D-10 DEPred=-3.74D-10 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.36D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00056 0.00269 0.00425 0.00706 0.00992 Eigenvalues --- 0.01206 0.01479 0.01494 0.01616 0.01733 Eigenvalues --- 0.01752 0.01762 0.01948 0.02015 0.02018 Eigenvalues --- 0.02047 0.02083 0.02088 0.02107 0.02126 Eigenvalues --- 0.02129 0.02143 0.02159 0.02165 0.02221 Eigenvalues --- 0.02241 0.02295 0.02332 0.02418 0.02449 Eigenvalues --- 0.02485 0.03615 0.04669 0.04817 0.05487 Eigenvalues --- 0.05802 0.06447 0.06672 0.07358 0.07618 Eigenvalues --- 0.08028 0.08209 0.09509 0.12413 0.13024 Eigenvalues --- 0.14778 0.15755 0.15893 0.15973 0.15993 Eigenvalues --- 0.16000 0.16006 0.16008 0.16023 0.16129 Eigenvalues --- 0.16331 0.17071 0.19095 0.20987 0.22036 Eigenvalues --- 0.22760 0.22977 0.23224 0.23683 0.23851 Eigenvalues --- 0.23944 0.24016 0.24268 0.24823 0.25021 Eigenvalues --- 0.25048 0.25144 0.25477 0.25724 0.25794 Eigenvalues --- 0.26762 0.28103 0.31292 0.32798 0.33469 Eigenvalues --- 0.34428 0.34656 0.35014 0.35103 0.35295 Eigenvalues --- 0.35381 0.35397 0.35500 0.35563 0.35695 Eigenvalues --- 0.35888 0.35951 0.36340 0.37226 0.38788 Eigenvalues --- 0.38975 0.39817 0.40719 0.41212 0.41901 Eigenvalues --- 0.42339 0.42797 0.44403 0.44624 0.44973 Eigenvalues --- 0.45414 0.45930 0.46070 0.46117 0.47820 Eigenvalues --- 0.48359 0.49878 0.50366 0.50657 0.50896 Eigenvalues --- 0.52515 0.53353 0.53838 0.54895 0.55566 Eigenvalues --- 0.58846 0.64462 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.24512343D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57105 0.69561 -0.26666 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006633 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 3.38205 -0.00000 0.00000 -0.00001 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 -0.00000 0.00000 0.00000 2.56292 R4 2.61358 -0.00000 0.00000 -0.00001 -0.00001 2.61357 R5 1.83150 0.00000 -0.00000 0.00000 0.00000 1.83151 R6 2.68229 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 -0.00000 0.00000 0.00000 2.50228 R9 2.57732 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50207 0.00000 -0.00000 0.00000 0.00000 2.50207 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54342 0.00000 -0.00000 0.00000 0.00000 2.54342 R14 2.53976 -0.00000 0.00000 -0.00000 -0.00000 2.53976 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.94683 0.00000 -0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97114 0.00000 0.00000 0.00000 0.00000 2.97114 R22 2.80672 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.06091 D59 -3.13959 0.00000 0.00000 -0.00001 -0.00000 -3.13959 D60 -0.04870 0.00000 0.00000 0.00000 0.00000 -0.04870 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13784 0.00000 -0.00000 0.00001 0.00001 -3.13783 D63 -3.11588 0.00000 -0.00000 0.00001 0.00000 -3.11588 D64 0.07772 -0.00000 -0.00000 0.00000 0.00000 0.07772 D65 0.07711 -0.00000 -0.00000 -0.00000 -0.00000 0.07711 D66 -3.01247 -0.00000 0.00000 -0.00001 -0.00000 -3.01247 D67 -0.03579 0.00000 -0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 -0.00001 0.00001 0.00001 3.05131 D69 3.06698 0.00000 -0.00001 0.00001 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00001 -0.00000 -0.03287 D71 0.06636 0.00000 0.00000 -0.00000 -0.00000 0.06636 D72 -3.12743 -0.00000 0.00000 -0.00000 0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07623 D74 0.01317 -0.00000 0.00000 -0.00000 0.00000 0.01317 D75 0.00444 0.00000 -0.00000 0.00001 0.00001 0.00444 D76 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D77 -3.13082 0.00000 -0.00001 0.00000 -0.00001 -3.13083 D78 0.00189 -0.00000 -0.00000 -0.00000 -0.00001 0.00189 D79 -3.09434 -0.00000 -0.00006 -0.00000 -0.00006 -3.09440 D80 0.04745 -0.00000 -0.00006 -0.00000 -0.00006 0.04740 D81 0.05661 -0.00000 -0.00006 0.00000 -0.00006 0.05655 D82 -3.08478 0.00000 -0.00006 0.00000 -0.00006 -3.08484 D83 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D84 0.00629 0.00000 -0.00000 0.00000 -0.00000 0.00629 D85 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00201 D86 -3.13550 -0.00000 -0.00001 -0.00000 -0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00001 3.13691 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.727851D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178090 5.331335 7.730126 2 9 0 -0.352820 7.444827 1.377599 3 9 0 2.907642 10.175718 4.807861 4 8 0 2.678569 5.922074 5.014916 5 1 0 1.729852 5.728175 4.974042 6 7 0 5.251800 6.053642 1.657583 7 7 0 4.960960 8.133017 2.522920 8 7 0 4.759209 7.181669 3.479129 9 7 0 1.858162 7.717757 8.755140 10 7 0 -0.058486 9.158441 15.995533 11 6 0 5.252190 7.403780 1.456860 12 6 0 4.934382 5.954305 2.939283 13 6 0 4.383978 7.547930 4.830529 14 6 0 2.867202 7.325248 5.116049 15 6 0 1.980880 8.110987 4.082100 16 6 0 1.171940 7.413940 3.174345 17 6 0 0.426774 8.133859 2.247569 18 6 0 0.414311 9.532632 2.229127 19 6 0 1.242992 10.213580 3.107059 20 6 0 2.014245 9.506334 3.991419 21 6 0 2.512143 7.838989 6.463628 22 6 0 2.175576 7.115841 7.593913 23 6 0 1.757061 5.490077 9.365795 24 6 0 1.630329 6.838447 9.745690 25 6 0 1.269883 7.315620 11.094896 26 6 0 1.080308 6.424622 12.164973 27 6 0 0.738762 6.893832 13.426711 28 6 0 0.581028 8.273686 13.639509 29 6 0 0.770085 9.173884 12.576453 30 6 0 1.111073 8.694462 11.319385 31 6 0 0.228229 8.761941 14.939584 32 1 0 5.478900 7.860711 0.503274 33 1 0 4.821146 5.044687 3.509853 34 1 0 1.144084 6.332399 3.136358 35 1 0 -0.281963 10.036625 1.560104 36 1 0 2.512600 8.915726 6.589201 37 1 0 1.614388 4.611565 9.978866 38 1 0 1.200994 5.356519 12.025080 39 1 0 0.595020 6.199631 14.246761 40 1 0 0.648732 10.238575 12.741171 41 1 0 1.257325 9.383455 10.496420 42 1 0 4.635629 8.596708 4.966902 43 1 0 4.951799 6.938747 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463980 0.000000 4 O 2.823441 4.973748 4.264837 0.000000 5 H 2.820355 4.496534 4.603851 0.969191 0.000000 6 N 6.844356 5.781484 5.693052 4.232081 4.848602 7 N 6.535197 5.479199 3.689133 4.038270 4.715010 8 N 5.306307 5.533401 3.762733 2.876505 3.677555 9 N 2.616872 7.706558 4.766968 4.229282 4.274530 10 N 9.379017 14.720975 11.618811 11.770280 11.680674 11 C 7.286905 5.605720 4.940623 4.634516 5.252150 12 C 5.562142 5.710956 5.041784 3.065613 3.802682 13 C 4.264611 5.862645 3.014191 2.363435 3.221256 14 C 3.359162 4.935468 2.867367 1.419404 1.965801 15 C 4.590583 3.633765 2.376706 2.479567 2.556632 16 C 5.109279 2.356723 3.648075 2.807721 2.528236 17 C 6.401537 1.356237 4.108405 4.197711 3.862510 18 C 7.143025 2.381705 3.644191 5.091523 4.872279 19 C 6.788482 3.633681 2.380173 4.910990 4.882778 20 C 5.606728 4.084711 1.383044 3.786263 3.914194 21 C 2.829124 5.850732 2.891070 2.408532 2.699330 22 C 1.789699 6.718897 4.202481 2.886054 2.998001 23 C 1.696431 8.490225 6.637306 4.468328 4.398287 24 C 2.575641 8.621225 6.095167 4.931407 4.900127 25 C 4.010474 9.852701 7.098537 6.394726 6.340064 26 C 4.697687 10.929872 8.457952 7.343726 7.253719 27 C 6.079814 12.110996 9.474142 8.687086 8.590031 28 C 6.791822 12.325320 9.328926 9.182231 9.104381 29 C 6.343071 11.387048 8.119349 8.449463 8.401828 30 C 5.033083 10.126385 6.915325 7.063251 7.031723 31 C 8.218716 13.638176 10.574962 10.609809 10.524763 32 H 8.337895 5.911545 5.522690 5.652883 6.212152 33 H 4.987847 6.089096 5.627948 2.761459 3.488137 34 H 4.813939 2.563484 4.546994 2.460080 2.021211 35 H 8.140074 2.599182 4.554213 6.134331 5.853642 36 H 3.776436 6.126579 2.217388 3.386424 3.658130 37 H 2.427480 9.267096 7.705296 5.243159 5.129173 38 H 4.404767 10.961031 8.844522 7.186479 7.080604 39 H 6.762143 12.963959 10.500015 9.468114 9.353793 40 H 7.178476 11.744739 8.248881 9.080057 9.046592 41 H 4.991980 9.460641 5.975862 6.636865 6.639353 42 H 4.933313 6.252563 2.346168 3.314522 4.083145 43 H 3.884045 6.760033 3.897257 2.544418 3.487644 6 7 8 9 10 6 N 0.000000 7 N 2.270947 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974265 6.044813 0.000000 10 N 15.601786 14.413801 13.556481 7.627083 0.000000 11 C 1.364977 1.324041 2.093307 8.054992 15.577391 12 C 1.324151 2.218300 1.352236 6.811541 14.340882 13 C 3.612977 2.449550 1.449562 4.670242 12.123801 14 C 4.389109 3.429378 2.505956 3.796737 11.414176 15 C 4.561784 3.363392 2.991040 4.691161 12.132026 16 C 4.560289 3.911279 3.607679 5.631028 12.997696 17 C 5.287369 4.542539 4.603630 6.676114 13.794628 18 C 5.985928 4.766262 5.095849 6.925845 13.779604 19 C 5.956224 4.300378 4.657758 6.205513 12.996920 20 C 5.277276 3.567299 3.633365 5.090816 12.186714 21 C 5.813025 4.648907 3.793232 2.386088 9.960236 22 C 6.769891 5.874349 4.859109 1.345922 8.930312 23 C 8.482178 8.004690 6.821087 2.312073 7.791439 24 C 8.896542 8.058376 7.012666 1.343981 6.877136 25 C 10.320423 9.368616 8.378141 2.445863 5.401555 26 C 11.311243 10.533151 9.463156 3.728836 4.841881 27 C 12.632727 11.758197 10.733183 4.873959 3.516092 28 C 13.050336 11.949149 11.040065 5.079093 2.596655 29 C 12.208333 10.941680 10.131305 4.231625 3.518079 30 C 10.838357 9.618454 8.778785 2.843843 4.842469 31 C 14.456234 13.302926 12.424535 6.480305 1.163807 32 H 2.156271 2.102709 3.136044 9.012407 16.503238 33 H 2.152755 3.245207 2.138099 6.590722 14.022339 34 H 4.374678 4.264631 3.729327 5.830938 13.220858 35 H 6.818812 5.660299 6.103021 7.856579 14.463844 36 H 6.325788 4.810586 4.210315 2.560217 9.754409 37 H 9.195331 8.898950 7.664327 3.347441 7.724821 38 H 11.152578 10.589492 9.435324 4.086542 5.639628 39 H 13.423648 12.658905 11.586491 5.835935 3.498547 40 H 12.710147 11.288992 10.584240 4.868849 3.501102 41 H 10.255171 8.880158 8.145761 2.483467 5.658819 42 H 4.218821 2.508764 2.056958 4.778873 11.999207 43 H 3.990673 3.242336 2.081368 4.531232 11.806990 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368523 3.300156 1.559397 0.000000 15 C 4.253645 3.831512 2.579158 1.572260 0.000000 16 C 4.426996 4.042495 3.616364 2.579146 1.401527 17 C 4.943974 5.054449 4.761771 3.851976 2.404428 18 C 5.341674 5.808596 5.144375 4.384466 2.812245 19 C 5.166411 5.638789 4.465628 3.875121 2.432300 20 C 4.618334 4.717108 3.186704 2.597973 1.398688 21 C 5.724071 4.673359 2.501098 1.485249 2.455178 22 C 6.871090 5.534054 3.563710 2.581086 3.655277 23 C 8.856040 7.184076 5.630639 4.760316 5.902262 24 C 9.063232 7.617457 5.678447 4.816680 5.815367 25 C 10.428724 9.044101 6.999561 6.188548 7.093478 26 C 11.533734 10.009418 8.122199 7.327445 8.305883 27 C 12.802671 11.334552 9.360009 8.589731 9.505055 28 C 13.076446 11.782448 9.622229 8.875556 9.660752 29 C 12.118905 10.980988 8.700763 7.966993 8.645797 30 C 10.774233 9.610009 7.357424 6.590911 7.312681 31 C 14.452288 13.192344 10.997139 10.272785 11.017281 32 H 1.081439 3.140864 4.474576 5.327794 5.010667 33 H 3.156881 1.079711 2.863831 3.405689 4.218622 34 H 4.565644 3.814204 3.852875 2.806076 2.181291 35 H 6.129387 6.765925 6.217740 5.469329 3.897308 36 H 6.011011 5.287432 2.909612 2.196711 2.686240 37 H 9.677533 7.898167 6.542036 5.707942 6.866740 38 H 11.501771 9.841100 8.166715 7.374744 8.443118 39 H 13.664581 12.114013 10.239118 9.476271 10.435239 40 H 12.512536 11.523836 9.152589 8.458816 9.015584 41 H 10.079270 9.076901 6.726620 5.981330 6.579225 42 H 3.758140 3.344068 1.087134 2.183161 2.840157 43 H 4.117806 2.778314 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399000 2.728510 2.380369 1.370081 0.000000 21 C 3.577177 4.712840 5.019993 4.303021 3.023203 22 C 4.541886 5.716473 6.141975 5.531506 4.326481 23 C 6.509814 7.708981 8.311273 7.857960 6.714193 24 C 6.612404 7.703795 8.076884 7.457412 6.354262 25 C 7.921767 8.924995 9.178726 8.497320 7.470789 26 C 9.045360 10.084815 10.431889 9.819800 8.784996 27 C 10.274685 11.252031 11.508884 10.852198 9.873031 28 C 10.517034 11.393842 11.480835 10.730047 9.831540 29 C 9.573845 10.386787 10.359654 9.538031 8.681086 30 C 8.245309 9.114844 9.155370 8.352690 7.427916 31 C 11.879753 12.709097 12.735160 11.964350 11.117836 32 H 5.087645 5.351744 5.605707 5.500782 5.184503 33 H 4.363786 5.517866 6.418886 6.299435 5.293098 34 H 1.082567 2.133011 3.405455 3.882552 3.400320 35 H 3.405596 2.143697 1.089220 2.179420 3.386012 36 H 3.964085 4.879729 4.877872 3.927040 2.710285 37 H 7.372284 8.578457 9.258268 8.873683 7.743911 38 H 9.086767 10.193760 10.677990 10.154994 9.078659 39 H 11.153734 12.155252 12.472573 11.858525 10.868326 40 H 9.988817 10.704895 10.538330 9.652456 8.885886 41 H 7.582813 8.384202 8.311502 7.435857 6.550043 42 H 4.075456 5.032242 5.117704 4.193242 2.941197 43 H 4.482924 5.720695 6.185541 5.512328 4.196595 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809214 2.440867 0.000000 24 C 3.542684 2.237049 1.406586 0.000000 25 C 4.823460 3.621751 2.561198 1.475795 0.000000 26 C 6.046149 4.750999 3.027666 2.515294 1.405304 27 C 7.247256 6.011261 4.415710 3.787858 2.428447 28 C 7.443886 6.358650 5.234135 4.280511 2.804901 29 C 6.494870 5.571055 4.985266 3.769284 2.428571 30 C 5.125740 4.183821 3.808135 2.488158 1.405995 31 C 8.826660 7.775648 6.641501 5.713339 4.237749 32 H 6.657924 7.857731 9.900318 10.063736 11.410321 33 H 4.675939 5.288503 6.624127 7.230806 8.677643 34 H 3.900273 4.641934 6.315944 6.646488 8.020030 35 H 6.056500 7.139841 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880324 4.940241 37 H 4.855834 3.503474 1.080737 2.239113 2.945525 38 H 6.229889 4.866237 2.720081 2.752464 2.169807 39 H 8.181688 6.899130 5.067310 4.662573 3.411030 40 H 6.974085 6.211038 5.930412 4.636519 3.411703 41 H 4.497038 3.796025 4.084904 2.679513 2.152736 42 H 2.706200 3.891788 6.106356 5.912709 7.107865 43 H 2.760520 3.459553 5.192544 5.362175 6.677246 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405048 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387926 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546123 13.799239 14.025705 13.025322 11.694500 33 H 9.529386 10.882521 11.446178 10.754748 9.384790 34 H 9.029311 10.313625 10.695879 9.865562 8.517181 35 H 11.285637 12.318092 12.237841 11.100048 9.949147 36 H 6.272662 7.347523 7.338259 6.241009 4.938409 37 H 2.889893 4.226475 5.280083 5.317430 4.326703 38 H 1.083965 2.131094 3.391255 3.880976 3.412910 39 H 2.149411 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401173 2.146592 1.083224 42 H 8.316880 9.468565 9.579053 8.554579 7.265404 43 H 7.692793 8.943980 9.302247 8.487196 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387944 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085430 5.297122 3.913883 0.000000 35 H 13.449744 6.248123 7.400181 4.270770 0.000000 36 H 8.658574 6.852043 5.458636 4.524217 5.861554 37 H 6.614815 10.736771 7.233189 7.071236 10.193281 38 H 4.586666 12.542866 9.258068 8.942313 11.559337 39 H 2.679547 14.679745 11.596346 11.124754 13.283181 40 H 2.681471 13.369776 11.384320 10.380560 11.221553 41 H 4.602937 10.954607 8.963138 7.968204 9.091413 42 H 10.904443 4.601823 3.843730 4.546304 6.153239 43 H 10.678925 5.144812 2.777589 4.542112 7.266846 36 37 38 39 40 36 H 0.000000 37 H 5.551794 0.000000 38 H 6.628503 2.216493 0.000000 39 H 8.348204 4.666475 2.452327 0.000000 40 H 6.562825 6.342402 4.965104 4.310772 0.000000 41 H 4.130478 4.813137 4.307689 4.963914 2.478008 42 H 2.690888 7.080187 8.491962 10.401360 8.889901 43 H 3.311294 6.023434 7.659211 9.766414 9.016722 41 42 43 41 H 0.000000 42 H 6.527440 0.000000 43 H 6.649720 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098727 0.0578065 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860114161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000090 -0.000055 0.000035 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2610 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1961 1834. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000084 0.000000340 -0.000000414 2 9 -0.000001049 0.000001018 0.000000134 3 9 0.000000088 -0.000000141 -0.000000276 4 8 -0.000001208 0.000000630 0.000000110 5 1 -0.000000205 0.000000222 -0.000000414 6 7 -0.000001381 0.000000396 -0.000000601 7 7 -0.000001015 -0.000000362 0.000000094 8 7 -0.000000190 -0.000000211 0.000000186 9 7 0.000000174 0.000000185 0.000000790 10 7 0.000001480 -0.000000362 0.000000649 11 6 0.000000280 -0.000001028 -0.000001021 12 6 -0.000001241 -0.000000296 -0.000000384 13 6 0.000000360 0.000000082 -0.000000706 14 6 0.000000134 -0.000001732 0.000000475 15 6 -0.000001125 0.000002157 -0.000001319 16 6 -0.000000456 0.000000159 0.000000282 17 6 0.000000011 0.000000981 0.000000595 18 6 -0.000000178 0.000001197 0.000000137 19 6 0.000000231 0.000000858 0.000000140 20 6 0.000000731 -0.000000202 0.000001670 21 6 -0.000000033 0.000000630 0.000000598 22 6 -0.000000168 -0.000001170 -0.000001184 23 6 -0.000000713 -0.000000386 0.000000481 24 6 0.000000509 -0.000000036 -0.000001028 25 6 0.000000324 -0.000000451 0.000000363 26 6 0.000000165 -0.000000388 0.000000453 27 6 0.000000669 -0.000000945 -0.000000097 28 6 0.000000910 0.000000045 0.000000523 29 6 0.000001110 -0.000000235 0.000000154 30 6 0.000000710 0.000000202 0.000000459 31 6 0.000001177 -0.000000633 -0.000000170 32 1 -0.000000703 -0.000000014 -0.000000231 33 1 -0.000000920 -0.000000263 -0.000000732 34 1 -0.000000634 0.000000846 -0.000000127 35 1 0.000000249 0.000001304 0.000000619 36 1 0.000000421 -0.000000255 0.000000058 37 1 -0.000000418 -0.000000064 -0.000000281 38 1 -0.000000024 -0.000000194 -0.000000131 39 1 0.000000483 -0.000000375 -0.000000051 40 1 0.000001373 -0.000000297 0.000000417 41 1 0.000000863 -0.000000237 0.000000387 42 1 -0.000000161 -0.000000554 -0.000000173 43 1 -0.000000546 -0.000000422 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001146 RMS 0.000000199 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -1.51D-10 DEPred=-1.73D-10 R= 8.71D-01 Trust test= 8.71D-01 RLast= 2.07D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00053 0.00307 0.00412 0.00692 0.00976 Eigenvalues --- 0.01200 0.01479 0.01492 0.01613 0.01733 Eigenvalues --- 0.01752 0.01765 0.01949 0.02015 0.02018 Eigenvalues --- 0.02057 0.02078 0.02083 0.02088 0.02127 Eigenvalues --- 0.02129 0.02159 0.02161 0.02165 0.02238 Eigenvalues --- 0.02270 0.02296 0.02333 0.02421 0.02452 Eigenvalues --- 0.02480 0.03748 0.04631 0.04790 0.05483 Eigenvalues --- 0.05835 0.06414 0.06632 0.07332 0.07527 Eigenvalues --- 0.07848 0.08209 0.09536 0.12164 0.12843 Eigenvalues --- 0.14678 0.15764 0.15891 0.15978 0.15994 Eigenvalues --- 0.16001 0.16006 0.16011 0.16034 0.16122 Eigenvalues --- 0.16377 0.17192 0.19279 0.20439 0.22035 Eigenvalues --- 0.22705 0.22945 0.23144 0.23695 0.23852 Eigenvalues --- 0.23939 0.24001 0.24319 0.24868 0.25030 Eigenvalues --- 0.25052 0.25168 0.25319 0.25786 0.26011 Eigenvalues --- 0.26556 0.27935 0.31371 0.32938 0.33498 Eigenvalues --- 0.34434 0.34649 0.35013 0.35140 0.35290 Eigenvalues --- 0.35380 0.35397 0.35499 0.35567 0.35732 Eigenvalues --- 0.35895 0.35958 0.36415 0.37250 0.38912 Eigenvalues --- 0.38966 0.39748 0.40827 0.41221 0.41899 Eigenvalues --- 0.42408 0.42982 0.44539 0.44670 0.45008 Eigenvalues --- 0.45439 0.45937 0.46094 0.46142 0.47798 Eigenvalues --- 0.48266 0.49701 0.50353 0.50592 0.50898 Eigenvalues --- 0.52472 0.53136 0.53840 0.54922 0.56264 Eigenvalues --- 0.58989 0.64618 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.10786344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95667 0.04333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 -0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83151 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 -0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50207 0.00000 -0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55535 R12 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R13 2.54342 0.00000 -0.00000 0.00000 0.00000 2.54342 R14 2.53976 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 -0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97114 0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61423 R32 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 -0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25888 0.00000 0.00000 0.00000 0.00000 2.25888 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15035 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21411 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 -0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90471 0.00000 -0.00000 -0.00000 -0.00000 1.90471 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 -0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 -0.00000 0.00000 0.00000 1.83111 A22 1.95224 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D98 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.659602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331335 7.730128 2 9 0 -0.352817 7.444827 1.377594 3 9 0 2.907631 10.175722 4.807865 4 8 0 2.678571 5.922077 5.014916 5 1 0 1.729855 5.728174 4.974032 6 7 0 5.251799 6.053634 1.657589 7 7 0 4.960960 8.133013 2.522916 8 7 0 4.759209 7.181669 3.479130 9 7 0 1.858162 7.717757 8.755141 10 7 0 -0.058482 9.158439 15.995535 11 6 0 5.252192 7.403771 1.456860 12 6 0 4.934380 5.954303 2.939290 13 6 0 4.383976 7.547938 4.830528 14 6 0 2.867200 7.325250 5.116050 15 6 0 1.980876 8.110990 4.082100 16 6 0 1.171940 7.413942 3.174342 17 6 0 0.426775 8.133859 2.247565 18 6 0 0.414311 9.532632 2.229121 19 6 0 1.242987 10.213582 3.107058 20 6 0 2.014237 9.506337 3.991424 21 6 0 2.512142 7.838990 6.463629 22 6 0 2.175576 7.115840 7.593912 23 6 0 1.757062 5.490076 9.365797 24 6 0 1.630330 6.838447 9.745691 25 6 0 1.269883 7.315619 11.094897 26 6 0 1.080305 6.424621 12.164973 27 6 0 0.738760 6.893830 13.426711 28 6 0 0.581029 8.273685 13.639511 29 6 0 0.770089 9.173884 12.576455 30 6 0 1.111077 8.694461 11.319388 31 6 0 0.228230 8.761939 14.939586 32 1 0 5.478904 7.860698 0.503272 33 1 0 4.821143 5.044688 3.509862 34 1 0 1.144089 6.332400 3.136350 35 1 0 -0.281959 10.036626 1.560095 36 1 0 2.512600 8.915726 6.589204 37 1 0 1.614391 4.611565 9.978868 38 1 0 1.200988 5.356517 12.025078 39 1 0 0.595016 6.199628 14.246760 40 1 0 0.648739 10.238574 12.741175 41 1 0 1.257331 9.383455 10.496423 42 1 0 4.635621 8.596718 4.966894 43 1 0 4.951798 6.938762 5.537284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157307 0.000000 3 F 5.704378 5.463980 0.000000 4 O 2.823443 4.973750 4.264837 0.000000 5 H 2.820365 4.496531 4.603852 0.969191 0.000000 6 N 6.844349 5.781482 5.693064 4.232074 4.848588 7 N 6.535197 5.479197 3.689149 4.038268 4.715004 8 N 5.306305 5.533400 3.762742 2.876503 3.677549 9 N 2.616872 7.706563 4.766965 4.229281 4.274539 10 N 9.379017 14.720982 11.618806 11.770281 11.680685 11 C 7.286904 5.605720 4.940640 4.634513 5.252141 12 C 5.562134 5.710955 5.041792 3.065606 3.802669 13 C 4.264614 5.862644 3.014192 2.363436 3.221256 14 C 3.359162 4.935470 2.867369 1.419403 1.965801 15 C 4.590587 3.633765 2.376705 2.479570 2.556632 16 C 5.109283 2.356723 3.648075 2.807723 2.528234 17 C 6.401543 1.356238 4.108404 4.197713 3.862508 18 C 7.143031 2.381705 3.644191 5.091525 4.872278 19 C 6.788486 3.633682 2.380172 4.910992 4.882778 20 C 5.606728 4.084713 1.383042 3.786264 3.914193 21 C 2.829124 5.850736 2.891070 2.408532 2.699336 22 C 1.789698 6.718900 4.202481 2.886053 2.998008 23 C 1.696432 8.490231 6.637306 4.468330 4.398298 24 C 2.575641 8.621230 6.095164 4.931407 4.900136 25 C 4.010474 9.852707 7.098533 6.394727 6.340074 26 C 4.697687 10.929877 8.457950 7.343727 7.253729 27 C 6.079813 12.111001 9.474139 8.687086 8.590040 28 C 6.791822 12.325327 9.328922 9.182232 9.104391 29 C 6.343071 11.387056 8.119344 8.449463 8.401839 30 C 5.033084 10.126393 6.915321 7.063252 7.031734 31 C 8.218716 13.638182 10.574957 10.609810 10.524773 32 H 8.337894 5.911545 5.522709 5.652880 6.212144 33 H 4.987837 6.089097 5.627953 2.761451 3.488124 34 H 4.813947 2.563483 4.546995 2.460083 2.021209 35 H 8.140082 2.599183 4.554212 6.134333 5.853642 36 H 3.776435 6.126585 2.217387 3.386424 3.658136 37 H 2.427481 9.267103 7.705296 5.243162 5.129184 38 H 4.404767 10.961034 8.844520 7.186480 7.080613 39 H 6.762142 12.963963 10.500012 9.468114 9.353802 40 H 7.178476 11.744748 8.248875 9.080058 9.046603 41 H 4.991981 9.460650 5.975857 6.636866 6.639364 42 H 4.933318 6.252555 2.346166 3.314523 4.083145 43 H 3.884048 6.760035 3.897253 2.544422 3.487649 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041226 6.974269 6.044812 0.000000 10 N 15.601782 14.413805 13.556481 7.627084 0.000000 11 C 1.364977 1.324041 2.093308 8.054994 15.577394 12 C 1.324152 2.218299 1.352236 6.811535 14.340876 13 C 3.612977 2.449550 1.449562 4.670242 12.123800 14 C 4.389108 3.429381 2.505956 3.796736 11.414176 15 C 4.561788 3.363398 2.991044 4.691162 12.132027 16 C 4.560287 3.911278 3.607678 5.631032 12.997700 17 C 5.287368 4.542538 4.603629 6.676118 13.794634 18 C 5.985930 4.766263 5.095850 6.925850 13.779612 19 C 5.956232 4.300385 4.657762 6.205515 12.996923 20 C 5.277287 3.567312 3.633373 5.090813 12.186709 21 C 5.813023 4.648912 3.793233 2.386087 9.960236 22 C 6.769887 5.874352 4.859108 1.345922 8.930313 23 C 8.482173 8.004692 6.821086 2.312073 7.791439 24 C 8.896537 8.058379 7.012665 1.343980 6.877137 25 C 10.320419 9.368620 8.378141 2.445863 5.401555 26 C 11.311238 10.533155 9.463156 3.728836 4.841880 27 C 12.632723 11.758201 10.733183 4.873960 3.516093 28 C 13.050332 11.949154 11.040064 5.079094 2.596655 29 C 12.208330 10.941685 10.131304 4.231625 3.518079 30 C 10.838353 9.618459 8.778784 2.843844 4.842468 31 C 14.456230 13.302931 12.424535 6.480305 1.163807 32 H 2.156271 2.102709 3.136044 9.012411 16.503242 33 H 2.152755 3.245206 2.138100 6.590713 14.022329 34 H 4.374668 4.264623 3.729322 5.830945 13.220867 35 H 6.818813 5.660298 6.103020 7.856587 14.463855 36 H 6.325789 4.810593 4.210316 2.560215 9.754407 37 H 9.195324 8.898952 7.664327 3.347441 7.724820 38 H 11.152573 10.589495 9.435324 4.086542 5.639628 39 H 13.423642 12.658909 11.586491 5.835935 3.498547 40 H 12.710144 11.288997 10.584239 4.868849 3.501102 41 H 10.255168 8.880163 8.145760 2.483468 5.658819 42 H 4.218822 2.508765 2.056959 4.778877 11.999211 43 H 3.990675 3.242334 2.081368 4.531228 11.806985 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486577 2.533654 0.000000 14 C 4.368526 3.300153 1.559397 0.000000 15 C 4.253652 3.831515 2.579159 1.572263 0.000000 16 C 4.426997 4.042493 3.616362 2.579147 1.401527 17 C 4.943976 5.054449 4.761768 3.851977 2.404427 18 C 5.341679 5.808597 5.144371 4.384467 2.812244 19 C 5.166422 5.638793 4.465626 3.875123 2.432299 20 C 4.618350 4.717114 3.186704 2.597974 1.398688 21 C 5.724075 4.673355 2.501098 1.485249 2.455180 22 C 6.871091 5.534048 3.563711 2.581085 3.655278 23 C 8.856040 7.184069 5.630643 4.760317 5.902265 24 C 9.063233 7.617451 5.678448 4.816680 5.815368 25 C 10.428726 9.044095 6.999562 6.188548 7.093479 26 C 11.533736 10.009412 8.122202 7.327445 8.305884 27 C 12.802673 11.334546 9.360012 8.589731 9.505056 28 C 13.076448 11.782442 9.622229 8.875556 9.660753 29 C 12.118909 10.980983 8.700762 7.966993 8.645798 30 C 10.774237 9.610003 7.357424 6.590911 7.312682 31 C 14.452291 13.192338 10.997139 10.272784 11.017282 32 H 1.081439 3.140865 4.474576 5.327797 5.010675 33 H 3.156880 1.079711 2.863832 3.405685 4.218624 34 H 4.565636 3.814196 3.852873 2.806077 2.181292 35 H 6.129390 6.765925 6.217736 5.469331 3.897307 36 H 6.011017 5.287430 2.909610 2.196711 2.686243 37 H 9.677533 7.898161 6.542041 5.707944 6.866743 38 H 11.501771 9.841093 8.166719 7.374744 8.443119 39 H 13.664582 12.114007 10.239121 9.476272 10.435240 40 H 12.512540 11.523830 9.152587 8.458816 9.015585 41 H 10.079274 9.076896 6.726619 5.981330 6.579227 42 H 3.758142 3.344069 1.087134 2.183161 2.840152 43 H 4.117806 2.778315 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393778 1.386062 0.000000 20 C 2.399001 2.728511 2.380370 1.370082 0.000000 21 C 3.577180 4.712844 5.019997 4.303024 3.023203 22 C 4.541889 5.716476 6.141980 5.531509 4.326480 23 C 6.509819 7.708987 8.311280 7.857964 6.714192 24 C 6.612408 7.703799 8.076890 7.457414 6.354259 25 C 7.921771 8.925000 9.178732 8.497322 7.470785 26 C 9.045363 10.084819 10.431895 9.819802 8.784993 27 C 10.274689 11.252036 11.508890 10.852199 9.873027 28 C 10.517038 11.393848 11.480842 10.730049 9.831536 29 C 9.573850 10.386794 10.359662 9.538034 8.681082 30 C 8.245314 9.114851 9.155378 8.352694 7.427913 31 C 11.879758 12.709103 12.735168 11.964352 11.117832 32 H 5.087646 5.351746 5.605713 5.500796 5.184521 33 H 4.363785 5.517866 6.418887 6.299438 5.293103 34 H 1.082566 2.133010 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089220 2.179419 3.386013 36 H 3.964090 4.879735 4.877879 3.927046 2.710286 37 H 7.372290 8.578464 9.258276 8.873686 7.743911 38 H 9.086769 10.193763 10.677994 10.154995 9.078655 39 H 11.153737 12.155255 12.472578 11.858527 10.868322 40 H 9.988823 10.704903 10.538338 9.652459 8.885882 41 H 7.582819 8.384210 8.311511 7.435862 6.550040 42 H 4.075449 5.032233 5.117694 4.193233 2.941191 43 H 4.482925 5.720694 6.185539 5.512325 4.196593 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542684 2.237049 1.406586 0.000000 25 C 4.823460 3.621751 2.561198 1.475796 0.000000 26 C 6.046149 4.750999 3.027666 2.515294 1.405304 27 C 7.247256 6.011261 4.415709 3.787859 2.428447 28 C 7.443886 6.358651 5.234134 4.280511 2.804901 29 C 6.494870 5.571056 4.985266 3.769285 2.428571 30 C 5.125740 4.183822 3.808136 2.488159 1.405995 31 C 8.826660 7.775649 6.641501 5.713340 4.237749 32 H 6.657928 7.857734 9.900319 10.063738 11.410324 33 H 4.675933 5.288493 6.624118 7.230796 8.677634 34 H 3.900277 4.641939 6.315952 6.646495 8.020038 35 H 6.056505 7.139848 9.260546 8.993841 10.036162 36 H 1.084034 2.088687 4.473855 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229888 4.866237 2.720080 2.752464 2.169807 39 H 8.181687 6.899130 5.067309 4.662573 3.411030 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796027 4.084905 2.679514 2.152736 42 H 2.706202 3.891792 6.106363 5.912714 7.107870 43 H 2.760516 3.459551 5.192547 5.362174 6.677244 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546126 13.799242 14.025709 13.025328 11.694505 33 H 9.529377 10.882512 11.446168 10.754739 9.384782 34 H 9.029319 10.313633 10.695887 9.865571 8.517190 35 H 11.285645 12.318101 12.237851 11.100060 9.949158 36 H 6.272661 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226474 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316887 9.468571 9.579057 8.554582 7.265407 43 H 7.692793 8.943980 9.302243 8.487190 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866677 4.171588 0.000000 34 H 12.085438 5.297114 3.913878 0.000000 35 H 13.449754 6.248126 7.400182 4.270771 0.000000 36 H 8.658572 6.852052 5.458631 4.524223 5.861563 37 H 6.614814 10.736771 7.233180 7.071245 10.193291 38 H 4.586666 12.542867 9.258059 8.942319 11.559344 39 H 2.679547 14.679748 11.596336 11.124761 13.283189 40 H 2.681471 13.369782 11.384311 10.380570 11.221566 41 H 4.602936 10.954613 8.963129 7.968214 9.091425 42 H 10.904447 4.601824 3.843733 4.546297 6.153228 43 H 10.678921 5.144811 2.777593 4.542114 7.266843 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216491 0.000000 39 H 8.348202 4.666473 2.452327 0.000000 40 H 6.562824 6.342401 4.965104 4.310772 0.000000 41 H 4.130476 4.813137 4.307689 4.963914 2.478008 42 H 2.690886 7.080195 8.491971 10.401367 8.889902 43 H 3.311285 6.023438 7.659214 9.766415 9.016714 41 42 43 41 H 0.000000 42 H 6.527441 0.000000 43 H 6.649713 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098726 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5856330191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2440 2285. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000415 0.000000036 -0.000000312 2 9 -0.000000731 0.000001214 0.000000230 3 9 0.000000344 0.000000097 0.000000345 4 8 -0.000001077 0.000000328 -0.000000057 5 1 -0.000000300 0.000000352 -0.000000248 6 7 -0.000001052 -0.000000055 -0.000000292 7 7 -0.000000509 0.000000022 -0.000000090 8 7 -0.000000406 -0.000000239 -0.000000316 9 7 0.000000086 -0.000000003 0.000000507 10 7 0.000001393 -0.000000368 0.000000645 11 6 -0.000000489 -0.000000542 -0.000000489 12 6 -0.000001074 -0.000000537 -0.000000688 13 6 0.000000020 -0.000000326 -0.000000524 14 6 -0.000000031 -0.000000718 0.000000081 15 6 -0.000000628 0.000001031 -0.000000498 16 6 -0.000000453 0.000000563 0.000000176 17 6 -0.000000327 0.000000765 0.000000293 18 6 -0.000000183 0.000001303 0.000000515 19 6 0.000000356 0.000000662 0.000000436 20 6 0.000000403 0.000000029 0.000000171 21 6 -0.000000047 0.000000259 0.000000324 22 6 0.000000034 -0.000000592 -0.000000597 23 6 -0.000000466 -0.000000158 0.000000113 24 6 0.000000389 -0.000000142 -0.000000603 25 6 0.000000340 -0.000000375 0.000000282 26 6 0.000000277 -0.000000378 0.000000036 27 6 0.000000566 -0.000000631 0.000000128 28 6 0.000000889 -0.000000147 0.000000475 29 6 0.000001070 -0.000000184 0.000000248 30 6 0.000000776 -0.000000116 0.000000311 31 6 0.000001314 -0.000000599 -0.000000075 32 1 -0.000000684 -0.000000057 -0.000000252 33 1 -0.000001007 -0.000000227 -0.000000646 34 1 -0.000000683 0.000000761 0.000000069 35 1 0.000000158 0.000001218 0.000000543 36 1 0.000000335 -0.000000104 0.000000042 37 1 -0.000000418 -0.000000103 -0.000000343 38 1 -0.000000029 -0.000000206 -0.000000106 39 1 0.000000469 -0.000000370 -0.000000038 40 1 0.000001371 -0.000000320 0.000000443 41 1 0.000000874 -0.000000205 0.000000334 42 1 -0.000000069 -0.000000500 -0.000000189 43 1 -0.000000385 -0.000000437 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000096 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -4.18D-11 DEPred=-2.66D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.32D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00059 0.00336 0.00478 0.00639 0.00949 Eigenvalues --- 0.01200 0.01480 0.01497 0.01620 0.01733 Eigenvalues --- 0.01755 0.01768 0.01947 0.02012 0.02016 Eigenvalues --- 0.02019 0.02081 0.02084 0.02088 0.02127 Eigenvalues --- 0.02129 0.02159 0.02160 0.02165 0.02232 Eigenvalues --- 0.02254 0.02297 0.02340 0.02421 0.02446 Eigenvalues --- 0.02476 0.03743 0.04692 0.04794 0.05498 Eigenvalues --- 0.05844 0.06423 0.06637 0.07275 0.07513 Eigenvalues --- 0.07795 0.08209 0.09494 0.12055 0.12941 Eigenvalues --- 0.14930 0.15758 0.15867 0.15973 0.15993 Eigenvalues --- 0.16002 0.16005 0.16011 0.16060 0.16112 Eigenvalues --- 0.16282 0.17282 0.19209 0.19867 0.22035 Eigenvalues --- 0.22708 0.22898 0.23085 0.23694 0.23831 Eigenvalues --- 0.23925 0.24016 0.24320 0.24874 0.24996 Eigenvalues --- 0.25043 0.25197 0.25247 0.25772 0.25876 Eigenvalues --- 0.26604 0.28066 0.31292 0.32924 0.33522 Eigenvalues --- 0.34430 0.34676 0.35013 0.35143 0.35291 Eigenvalues --- 0.35379 0.35398 0.35511 0.35569 0.35752 Eigenvalues --- 0.35910 0.35961 0.36440 0.37187 0.38928 Eigenvalues --- 0.39006 0.39650 0.40786 0.41245 0.41903 Eigenvalues --- 0.42439 0.43468 0.44571 0.44734 0.45203 Eigenvalues --- 0.45590 0.45891 0.46088 0.46148 0.47751 Eigenvalues --- 0.48038 0.49566 0.50407 0.50598 0.50920 Eigenvalues --- 0.52429 0.53058 0.53829 0.54950 0.56764 Eigenvalues --- 0.58847 0.64573 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.70358618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.92460073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55535 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54342 0.00000 0.00000 0.00000 0.00000 2.54342 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25888 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90471 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91128 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81182 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28035 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-7.668451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178103 5.331333 7.730131 2 9 0 -0.352820 7.444806 1.377601 3 9 0 2.907622 10.175721 4.807864 4 8 0 2.678581 5.922074 5.014920 5 1 0 1.729867 5.728167 4.974035 6 7 0 5.251792 6.053651 1.657580 7 7 0 4.960961 8.133027 2.522917 8 7 0 4.759209 7.181679 3.479127 9 7 0 1.858166 7.717756 8.755142 10 7 0 -0.058487 9.158444 15.995533 11 6 0 5.252190 7.403788 1.456857 12 6 0 4.934375 5.954315 2.939280 13 6 0 4.383978 7.547944 4.830526 14 6 0 2.867205 7.325248 5.116052 15 6 0 1.980875 8.110984 4.082101 16 6 0 1.171941 7.413930 3.174347 17 6 0 0.426772 8.133843 2.247569 18 6 0 0.414305 9.532616 2.229122 19 6 0 1.242980 10.213571 3.107055 20 6 0 2.014233 9.506330 3.991422 21 6 0 2.512147 7.838988 6.463631 22 6 0 2.175582 7.115838 7.593915 23 6 0 1.757068 5.490075 9.365800 24 6 0 1.630333 6.838446 9.745692 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080268 6.424619 12.164966 27 6 0 0.738722 6.893829 13.426703 28 6 0 0.581027 8.273687 13.639510 29 6 0 0.770124 9.173888 12.576463 30 6 0 1.111113 8.694464 11.319396 31 6 0 0.228227 8.761943 14.939584 32 1 0 5.478901 7.860720 0.503271 33 1 0 4.821137 5.044697 3.509849 34 1 0 1.144094 6.332389 3.136358 35 1 0 -0.281965 10.036607 1.560092 36 1 0 2.512602 8.915725 6.589205 37 1 0 1.614400 4.611564 9.978872 38 1 0 1.200921 5.356513 12.025066 39 1 0 0.594948 6.199626 14.246746 40 1 0 0.648801 10.238581 12.741188 41 1 0 1.257396 9.383459 10.496438 42 1 0 4.635618 8.596725 4.966893 43 1 0 4.951806 6.938770 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463980 0.000000 4 O 2.823442 4.973750 4.264837 0.000000 5 H 2.820365 4.496529 4.603852 0.969190 0.000000 6 N 6.844355 5.781468 5.693056 4.232076 4.848585 7 N 6.535202 5.479202 3.689144 4.038273 4.715008 8 N 5.306310 5.533397 3.762739 2.876505 3.677548 9 N 2.616872 7.706560 4.766965 4.229281 4.274540 10 N 9.379018 14.720976 11.618803 11.770280 11.680685 11 C 7.286909 5.605720 4.940633 4.634517 5.252143 12 C 5.562140 5.710940 5.041786 3.065604 3.802663 13 C 4.264617 5.862643 3.014192 2.363437 3.221256 14 C 3.359162 4.935470 2.867369 1.419403 1.965801 15 C 4.590586 3.633765 2.376705 2.479571 2.556632 16 C 5.109280 2.356723 3.648075 2.807723 2.528232 17 C 6.401540 1.356238 4.108405 4.197713 3.862506 18 C 7.143029 2.381705 3.644191 5.091526 4.872278 19 C 6.788485 3.633682 2.380172 4.910992 4.882778 20 C 5.606728 4.084713 1.383042 3.786264 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699338 22 C 1.789698 6.718898 4.202480 2.886051 2.998009 23 C 1.696432 8.490225 6.637305 4.468329 4.398298 24 C 2.575641 8.621225 6.095163 4.931406 4.900136 25 C 4.010474 9.852701 7.098532 6.394726 6.340074 26 C 4.697688 10.929857 8.457951 7.343726 7.253724 27 C 6.079814 12.110982 9.474139 8.687085 8.590036 28 C 6.791823 12.325321 9.328920 9.182231 9.104392 29 C 6.343071 11.387064 8.119340 8.449463 8.401845 30 C 5.033084 10.126403 6.915317 7.063251 7.031740 31 C 8.218717 13.638176 10.574955 10.609809 10.524774 32 H 8.337900 5.911548 5.522701 5.652886 6.212147 33 H 4.987843 6.089075 5.627947 2.761445 3.488112 34 H 4.813942 2.563484 4.546995 2.460082 2.021205 35 H 8.140081 2.599184 4.554211 6.134334 5.853642 36 H 3.776435 6.126586 2.217387 3.386424 3.658138 37 H 2.427481 9.267096 7.705295 5.243161 5.129183 38 H 4.404768 10.961003 8.844523 7.186479 7.080603 39 H 6.762143 12.963935 10.500013 9.468113 9.353795 40 H 7.178476 11.744766 8.248869 9.080057 9.046612 41 H 4.991981 9.460674 5.975851 6.636866 6.639376 42 H 4.933320 6.252555 2.346165 3.314522 4.083144 43 H 3.884054 6.760033 3.897254 2.544421 3.487649 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041228 6.974269 6.044813 0.000000 10 N 15.601785 14.413803 13.556482 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054995 15.577394 12 C 1.324152 2.218299 1.352236 6.811537 14.340880 13 C 3.612977 2.449549 1.449561 4.670244 12.123802 14 C 4.389106 3.429383 2.505956 3.796736 11.414175 15 C 4.561779 3.363399 2.991041 4.691162 12.132025 16 C 4.560278 3.911283 3.607675 5.631029 12.997696 17 C 5.287354 4.542542 4.603624 6.676116 13.794629 18 C 5.985912 4.766261 5.095842 6.925850 13.779609 19 C 5.956214 4.300379 4.657753 6.205517 12.996922 20 C 5.277273 3.567307 3.633365 5.090814 12.186708 21 C 5.813022 4.648912 3.793232 2.386087 9.960234 22 C 6.769888 5.874354 4.859109 1.345923 8.930313 23 C 8.482180 8.004697 6.821092 2.312073 7.791439 24 C 8.896541 8.058381 7.012668 1.343980 6.877137 25 C 10.320423 9.368621 8.378144 2.445863 5.401555 26 C 11.311251 10.533164 9.463168 3.728837 4.841880 27 C 12.632734 11.758208 10.733194 4.873960 3.516093 28 C 13.050336 11.949153 11.040067 5.079094 2.596655 29 C 12.208326 10.941677 10.131299 4.231624 3.518079 30 C 10.838349 9.618450 8.778778 2.843843 4.842468 31 C 14.456234 13.302929 12.424537 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012410 16.503240 33 H 2.152755 3.245207 2.138100 6.590717 14.022337 34 H 4.374662 4.264631 3.729322 5.830941 13.220861 35 H 6.818791 5.660293 6.103011 7.856588 14.463854 36 H 6.325785 4.810590 4.210314 2.560215 9.754405 37 H 9.195332 8.898957 7.664333 3.347441 7.724822 38 H 11.152593 10.589512 9.435344 4.086543 5.639627 39 H 13.423659 12.658921 11.586506 5.835936 3.498547 40 H 12.710135 11.288983 10.584227 4.868848 3.501102 41 H 10.255157 8.880147 8.145746 2.483466 5.658819 42 H 4.218821 2.508762 2.056958 4.778877 11.999210 43 H 3.990677 3.242332 2.081368 4.531232 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368527 3.300150 1.559397 0.000000 15 C 4.253649 3.831505 2.579158 1.572264 0.000000 16 C 4.426997 4.042480 3.616362 2.579147 1.401527 17 C 4.943972 5.054434 4.761767 3.851977 2.404427 18 C 5.341669 5.808580 5.144369 4.384468 2.812244 19 C 5.166410 5.638777 4.465623 3.875123 2.432298 20 C 4.618341 4.717102 3.186701 2.597974 1.398687 21 C 5.724074 4.673354 2.501098 1.485249 2.455181 22 C 6.871092 5.534049 3.563712 2.581085 3.655278 23 C 8.856046 7.184076 5.630647 4.760317 5.902264 24 C 9.063236 7.617455 5.678451 4.816679 5.815367 25 C 10.428728 9.044100 6.999565 6.188548 7.093478 26 C 11.533746 10.009426 8.122215 7.327446 8.305879 27 C 12.802682 11.334559 9.360022 8.589731 9.505051 28 C 13.076449 11.782447 9.622232 8.875556 9.660751 29 C 12.118902 10.980980 8.700757 7.966991 8.645800 30 C 10.774230 9.610000 7.357417 6.590910 7.312685 31 C 14.452291 13.192342 10.997141 10.272783 11.017279 32 H 1.081439 3.140865 4.474575 5.327798 5.010673 33 H 3.156880 1.079711 2.863833 3.405680 4.218611 34 H 4.565641 3.814186 3.852873 2.806077 2.181292 35 H 6.129377 6.765906 6.217733 5.469331 3.897307 36 H 6.011014 5.287427 2.909609 2.196711 2.686245 37 H 9.677539 7.898168 6.542045 5.707943 6.866742 38 H 11.501789 9.841115 8.166739 7.374747 8.443111 39 H 13.664595 12.114024 10.239136 9.476273 10.435233 40 H 12.512528 11.523822 9.152575 8.458813 9.015590 41 H 10.079260 9.076885 6.726603 5.981327 6.579234 42 H 3.758139 3.344070 1.087134 2.183160 2.840152 43 H 4.117806 2.778319 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541887 5.716475 6.141980 5.531510 4.326481 23 C 6.509814 7.708982 8.311277 7.857963 6.714192 24 C 6.612404 7.703795 8.076888 7.457414 6.354259 25 C 7.921767 8.924996 9.178730 8.497323 7.470786 26 C 9.045351 10.084804 10.431882 9.819796 8.784990 27 C 10.274677 11.252021 11.508878 10.852193 9.873024 28 C 10.517034 11.393843 11.480839 10.730049 9.831535 29 C 9.573854 10.386800 10.359670 9.538041 8.681085 30 C 8.245319 9.114859 9.155388 8.352701 7.427917 31 C 11.879753 12.709097 12.735165 11.964351 11.117831 32 H 5.087649 5.351746 5.605705 5.500784 5.184512 33 H 4.363767 5.517846 6.418867 6.299421 5.293090 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405598 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879736 4.877882 3.927049 2.710288 37 H 7.372285 8.578458 9.258273 8.873686 7.743911 38 H 9.086750 10.193739 10.677974 10.154984 9.078650 39 H 11.153720 12.155234 12.472560 11.858516 10.868317 40 H 9.988832 10.704917 10.538354 9.652471 8.885887 41 H 7.582833 8.384229 8.311532 7.435877 6.550048 42 H 4.075449 5.032233 5.117692 4.193231 2.941188 43 H 4.482924 5.720693 6.185537 5.512323 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358651 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775648 6.641501 5.713340 4.237749 32 H 6.657928 7.857735 9.900324 10.063740 11.410325 33 H 4.675931 5.288495 6.624126 7.230803 8.677641 34 H 3.900276 4.641936 6.315946 6.646489 8.020032 35 H 6.056508 7.139849 9.260544 8.993841 10.036161 36 H 1.084034 2.088688 4.473855 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411030 40 H 6.974081 6.211038 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891792 6.106366 5.912716 7.107872 43 H 2.760518 3.459555 5.192555 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546134 13.799249 14.025708 13.025319 11.694497 33 H 9.529393 10.882527 11.446176 10.754739 9.384780 34 H 9.029304 10.313619 10.695882 9.865573 8.517194 35 H 11.285632 12.318088 12.237850 11.100071 9.949172 36 H 6.272663 7.347522 7.338256 6.241004 4.938404 37 H 2.889891 4.226475 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468582 9.579058 8.554572 7.265396 43 H 7.692813 8.943998 9.302250 8.487185 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387947 0.000000 33 H 12.866685 4.171588 0.000000 34 H 12.085432 5.297122 3.913859 0.000000 35 H 13.449753 6.248115 7.400160 4.270772 0.000000 36 H 8.658570 6.852048 5.458628 4.524223 5.861566 37 H 6.614815 10.736777 7.233189 7.071239 10.193289 38 H 4.586666 12.542883 9.258084 8.942297 11.559321 39 H 2.679547 14.679759 11.596357 11.124743 13.283169 40 H 2.681471 13.369768 11.384306 10.380578 11.221587 41 H 4.602936 10.954598 8.963121 7.968226 9.091452 42 H 10.904447 4.601821 3.843735 4.546297 6.153225 43 H 10.678927 5.144810 2.777600 4.542113 7.266841 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562818 6.342403 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690884 7.080197 8.491992 10.401383 8.889885 43 H 3.311286 6.023446 7.659245 9.766440 9.016700 41 42 43 41 H 0.000000 42 H 6.527419 0.000000 43 H 6.649693 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859332223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000032 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2336. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2336. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2862 2613. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000040 -0.000000261 2 9 -0.000000694 0.000001285 0.000000299 3 9 0.000000536 0.000000110 0.000000297 4 8 -0.000000892 0.000000171 -0.000000130 5 1 -0.000000509 0.000000334 -0.000000217 6 7 -0.000000946 -0.000000143 -0.000000469 7 7 -0.000000346 -0.000000332 -0.000000189 8 7 -0.000000513 -0.000000268 -0.000000086 9 7 0.000000221 -0.000000086 0.000000212 10 7 0.000001412 -0.000000413 0.000000532 11 6 -0.000000613 -0.000000273 -0.000000579 12 6 -0.000000981 -0.000000284 -0.000000674 13 6 -0.000000190 -0.000000327 -0.000000396 14 6 -0.000000047 -0.000000307 0.000000043 15 6 -0.000000371 0.000000705 -0.000000146 16 6 -0.000000470 0.000000712 0.000000096 17 6 -0.000000373 0.000000858 0.000000157 18 6 0.000000015 0.000001114 0.000000447 19 6 0.000000318 0.000000628 0.000000438 20 6 0.000000015 0.000000180 0.000000222 21 6 -0.000000038 0.000000024 0.000000106 22 6 -0.000000012 -0.000000245 -0.000000322 23 6 -0.000000295 -0.000000143 -0.000000047 24 6 0.000000129 -0.000000182 -0.000000260 25 6 0.000000371 -0.000000305 0.000000208 26 6 0.000000303 -0.000000341 -0.000000055 27 6 0.000000551 -0.000000432 0.000000149 28 6 0.000000907 -0.000000277 0.000000358 29 6 0.000001052 -0.000000228 0.000000309 30 6 0.000000793 -0.000000203 0.000000261 31 6 0.000001272 -0.000000499 0.000000160 32 1 -0.000000660 -0.000000117 -0.000000329 33 1 -0.000001046 -0.000000244 -0.000000581 34 1 -0.000000738 0.000000732 0.000000026 35 1 0.000000049 0.000001208 0.000000564 36 1 0.000000343 -0.000000070 0.000000057 37 1 -0.000000423 -0.000000193 -0.000000292 38 1 -0.000000005 -0.000000290 -0.000000130 39 1 0.000000469 -0.000000394 -0.000000008 40 1 0.000001361 -0.000000300 0.000000463 41 1 0.000000875 -0.000000184 0.000000308 42 1 0.000000017 -0.000000454 -0.000000179 43 1 -0.000000346 -0.000000489 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001412 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 0.000000231 RMS 0.000000047 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= 2.50D-11 DEPred=-7.67D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 6.88D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00329 0.00483 0.00657 0.00935 Eigenvalues --- 0.01206 0.01479 0.01496 0.01622 0.01733 Eigenvalues --- 0.01755 0.01766 0.01944 0.01996 0.02015 Eigenvalues --- 0.02018 0.02083 0.02088 0.02090 0.02127 Eigenvalues --- 0.02129 0.02156 0.02159 0.02165 0.02233 Eigenvalues --- 0.02254 0.02303 0.02343 0.02420 0.02442 Eigenvalues --- 0.02479 0.03774 0.04704 0.04805 0.05504 Eigenvalues --- 0.05802 0.06420 0.06599 0.07307 0.07532 Eigenvalues --- 0.07794 0.08209 0.09455 0.12080 0.12968 Eigenvalues --- 0.15055 0.15696 0.15788 0.15972 0.15992 Eigenvalues --- 0.16003 0.16005 0.16012 0.16023 0.16100 Eigenvalues --- 0.16216 0.17270 0.19156 0.19770 0.22038 Eigenvalues --- 0.22696 0.22881 0.23074 0.23688 0.23836 Eigenvalues --- 0.23927 0.24019 0.24327 0.24814 0.24947 Eigenvalues --- 0.25046 0.25134 0.25241 0.25690 0.25808 Eigenvalues --- 0.26641 0.28156 0.31186 0.32896 0.33498 Eigenvalues --- 0.34421 0.34675 0.35013 0.35124 0.35292 Eigenvalues --- 0.35380 0.35398 0.35514 0.35566 0.35731 Eigenvalues --- 0.35899 0.35960 0.36377 0.37078 0.38839 Eigenvalues --- 0.39020 0.39672 0.40716 0.41248 0.41906 Eigenvalues --- 0.42432 0.43373 0.44481 0.44689 0.45199 Eigenvalues --- 0.45281 0.45847 0.46068 0.46117 0.47817 Eigenvalues --- 0.47995 0.49525 0.50398 0.50599 0.50897 Eigenvalues --- 0.52392 0.53012 0.53727 0.54982 0.55995 Eigenvalues --- 0.58710 0.64543 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.66674550D-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= 6.24273173D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000974 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54342 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79101 0.00000 0.00000 0.00000 0.00000 1.79101 D21 -0.32500 0.00000 0.00000 0.00000 0.00000 -0.32500 D22 -2.39979 0.00000 0.00000 0.00000 0.00000 -2.39979 D23 -1.32131 0.00000 0.00000 0.00000 0.00000 -1.32131 D24 2.84587 0.00000 0.00000 0.00000 0.00000 2.84587 D25 0.77108 0.00000 0.00000 0.00000 0.00000 0.77108 D26 0.01019 0.00000 0.00000 -0.00000 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-3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09444 0.00000 0.00000 0.00002 0.00002 -3.09442 D80 0.04736 0.00000 0.00000 0.00001 0.00001 0.04738 D81 0.05652 0.00000 0.00000 0.00002 0.00002 0.05653 D82 -3.08487 0.00000 0.00000 0.00001 0.00001 -3.08486 D83 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.943599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331334 7.730131 2 9 0 -0.352816 7.444811 1.377596 3 9 0 2.907623 10.175721 4.807866 4 8 0 2.678576 5.922074 5.014921 5 1 0 1.729862 5.728168 4.974033 6 7 0 5.251789 6.053648 1.657581 7 7 0 4.960966 8.133024 2.522919 8 7 0 4.759207 7.181676 3.479128 9 7 0 1.858164 7.717756 8.755142 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252194 7.403785 1.456859 12 6 0 4.934369 5.954312 2.939281 13 6 0 4.383976 7.547942 4.830527 14 6 0 2.867202 7.325248 5.116052 15 6 0 1.980875 8.110986 4.082101 16 6 0 1.171941 7.413933 3.174345 17 6 0 0.426776 8.133848 2.247565 18 6 0 0.414312 9.532621 2.229117 19 6 0 1.242986 10.213573 3.107052 20 6 0 2.014235 9.506332 3.991422 21 6 0 2.512144 7.838988 6.463631 22 6 0 2.175578 7.115838 7.593914 23 6 0 1.757063 5.490076 9.365800 24 6 0 1.630331 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080285 6.424620 12.164970 27 6 0 0.738740 6.893830 13.426708 28 6 0 0.581029 8.273687 13.639512 29 6 0 0.770109 9.173886 12.576460 30 6 0 1.111097 8.694463 11.319393 31 6 0 0.228230 8.761941 14.939586 32 1 0 5.478909 7.860717 0.503274 33 1 0 4.821126 5.044694 3.509848 34 1 0 1.144093 6.332392 3.136356 35 1 0 -0.281956 10.036613 1.560086 36 1 0 2.512601 8.915725 6.589206 37 1 0 1.614393 4.611565 9.978871 38 1 0 1.200951 5.356515 12.025073 39 1 0 0.594980 6.199628 14.246754 40 1 0 0.648774 10.238578 12.741183 41 1 0 1.257366 9.383457 10.496432 42 1 0 4.635617 8.596723 4.966894 43 1 0 4.951803 6.938767 5.537282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157305 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496529 4.603852 0.969190 0.000000 6 N 6.844354 5.781465 5.693057 4.232076 4.848584 7 N 6.535203 5.479204 3.689147 4.038275 4.715010 8 N 5.306310 5.533395 3.762740 2.876505 3.677548 9 N 2.616872 7.706564 4.766964 4.229280 4.274542 10 N 9.379017 14.720983 11.618803 11.770279 11.680688 11 C 7.286910 5.605720 4.940636 4.634520 5.252144 12 C 5.562139 5.710935 5.041786 3.065603 3.802660 13 C 4.264617 5.862642 3.014192 2.363437 3.221256 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590587 3.633765 2.376705 2.479571 2.556632 16 C 5.109282 2.356723 3.648075 2.807724 2.528232 17 C 6.401542 1.356238 4.108405 4.197714 3.862506 18 C 7.143032 2.381705 3.644191 5.091526 4.872278 19 C 6.788487 3.633682 2.380172 4.910992 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850738 2.891069 2.408531 2.699339 22 C 1.789697 6.718900 4.202480 2.886050 2.998011 23 C 1.696432 8.490229 6.637305 4.468328 4.398300 24 C 2.575641 8.621229 6.095162 4.931405 4.900139 25 C 4.010474 9.852706 7.098532 6.394726 6.340077 26 C 4.697688 10.929868 8.457949 7.343725 7.253729 27 C 6.079814 12.110994 9.474138 8.687085 8.590041 28 C 6.791822 12.325327 9.328920 9.182231 9.104395 29 C 6.343071 11.387064 8.119341 8.449462 8.401845 30 C 5.033084 10.126401 6.915318 7.063251 7.031741 31 C 8.218716 13.638182 10.574955 10.609808 10.524777 32 H 8.337901 5.911551 5.522704 5.652889 6.212149 33 H 4.987841 6.089067 5.627946 2.761442 3.488107 34 H 4.813943 2.563484 4.546995 2.460082 2.021205 35 H 8.140084 2.599184 4.554211 6.134334 5.853643 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267100 7.705295 5.243160 5.129186 38 H 4.404767 10.961019 8.844521 7.186478 7.080610 39 H 6.762142 12.963951 10.500011 9.468113 9.353801 40 H 7.178476 11.744762 8.248871 9.080057 9.046611 41 H 4.991981 9.460666 5.975852 6.636865 6.639374 42 H 4.933320 6.252554 2.346164 3.314522 4.083144 43 H 3.884054 6.760033 3.897253 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041227 6.974269 6.044813 0.000000 10 N 15.601785 14.413803 13.556482 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054996 15.577394 12 C 1.324152 2.218299 1.352236 6.811536 14.340879 13 C 3.612977 2.449549 1.449561 4.670243 12.123802 14 C 4.389106 3.429385 2.505956 3.796735 11.414175 15 C 4.561778 3.363402 2.991041 4.691163 12.132027 16 C 4.560275 3.911285 3.607674 5.631031 12.997700 17 C 5.287350 4.542543 4.603623 6.676119 13.794635 18 C 5.985908 4.766262 5.095840 6.925854 13.779617 19 C 5.956212 4.300380 4.657752 6.205519 12.996928 20 C 5.277273 3.567310 3.633365 5.090814 12.186711 21 C 5.813022 4.648913 3.793232 2.386087 9.960235 22 C 6.769888 5.874355 4.859109 1.345923 8.930313 23 C 8.482179 8.004697 6.821091 2.312073 7.791439 24 C 8.896540 8.058381 7.012667 1.343980 6.877137 25 C 10.320422 9.368622 8.378143 2.445863 5.401555 26 C 11.311247 10.533161 9.463164 3.728837 4.841880 27 C 12.632730 11.758205 10.733190 4.873960 3.516092 28 C 13.050335 11.949153 11.040066 5.079094 2.596654 29 C 12.208329 10.941680 10.131301 4.231625 3.518079 30 C 10.838352 9.618454 8.778781 2.843844 4.842468 31 C 14.456233 13.302930 12.424536 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012412 16.503241 33 H 2.152754 3.245206 2.138100 6.590715 14.022336 34 H 4.374660 4.264633 3.729320 5.830943 13.220864 35 H 6.818787 5.660293 6.103008 7.856592 14.463863 36 H 6.325785 4.810592 4.210314 2.560215 9.754406 37 H 9.195332 8.898957 7.664333 3.347441 7.724820 38 H 11.152586 10.589506 9.435336 4.086543 5.639627 39 H 13.423653 12.658916 11.586500 5.835936 3.498547 40 H 12.710139 11.288989 10.584232 4.868848 3.501102 41 H 10.255162 8.880154 8.145753 2.483467 5.658819 42 H 4.218821 2.508761 2.056958 4.778876 11.999210 43 H 3.990678 3.242331 2.081368 4.531231 11.806989 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486577 2.533654 0.000000 14 C 4.368529 3.300149 1.559398 0.000000 15 C 4.253652 3.831503 2.579158 1.572265 0.000000 16 C 4.426999 4.042476 3.616361 2.579148 1.401527 17 C 4.943973 5.054429 4.761766 3.851978 2.404427 18 C 5.341668 5.808575 5.144368 4.384468 2.812243 19 C 5.166410 5.638774 4.465622 3.875123 2.432298 20 C 4.618343 4.717100 3.186701 2.597975 1.398687 21 C 5.724075 4.673353 2.501098 1.485249 2.455182 22 C 6.871093 5.534048 3.563712 2.581085 3.655279 23 C 8.856046 7.184075 5.630647 4.760317 5.902265 24 C 9.063236 7.617454 5.678450 4.816679 5.815368 25 C 10.428728 9.044099 6.999564 6.188548 7.093480 26 C 11.533743 10.009421 8.122210 7.327445 8.305882 27 C 12.802679 11.334555 9.360018 8.589731 9.505054 28 C 13.076449 11.782446 9.622231 8.875556 9.660753 29 C 12.118905 10.980982 8.700760 7.966992 8.645800 30 C 10.774234 9.610002 7.357421 6.590910 7.312685 31 C 14.452291 13.192341 10.997140 10.272783 11.017282 32 H 1.081439 3.140865 4.474575 5.327801 5.010676 33 H 3.156880 1.079711 2.863833 3.405677 4.218607 34 H 4.565642 3.814182 3.852872 2.806077 2.181292 35 H 6.129376 6.765900 6.217732 5.469332 3.897306 36 H 6.011015 5.287426 2.909609 2.196711 2.686245 37 H 9.677540 7.898167 6.542045 5.707943 6.866743 38 H 11.501783 9.841107 8.166731 7.374745 8.443115 39 H 13.664591 12.114018 10.239129 9.476272 10.435237 40 H 12.512533 11.523826 9.152581 8.458814 9.015589 41 H 10.079267 9.076890 6.726610 5.981328 6.579232 42 H 3.758139 3.344070 1.087134 2.183160 2.840151 43 H 4.117806 2.778321 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541888 5.716477 6.141983 5.531512 4.326481 23 C 6.509817 7.708985 8.311281 7.857966 6.714193 24 C 6.612406 7.703799 8.076892 7.457416 6.354260 25 C 7.921770 8.925001 9.178735 8.497326 7.470787 26 C 9.045358 10.084813 10.431892 9.819802 8.784993 27 C 10.274684 11.252031 11.508888 10.852200 9.873027 28 C 10.517037 11.393849 11.480846 10.730054 9.831537 29 C 9.573854 10.386801 10.359672 9.538042 8.681086 30 C 8.245319 9.114859 9.155389 8.352702 7.427917 31 C 11.879757 12.709104 12.735172 11.964356 11.117833 32 H 5.087652 5.351748 5.605706 5.500785 5.184515 33 H 4.363761 5.517839 6.418860 6.299416 5.293086 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405598 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927050 2.710288 37 H 7.372287 8.578462 9.258276 8.873688 7.743911 38 H 9.086760 10.193752 10.677987 10.154992 9.078653 39 H 11.153729 12.155247 12.472573 11.858525 10.868321 40 H 9.988830 10.704914 10.538353 9.652470 8.885886 41 H 7.582828 8.384224 8.311528 7.435875 6.550046 42 H 4.075448 5.032231 5.117690 4.193228 2.941187 43 H 4.482924 5.720692 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657929 7.857736 9.900325 10.063741 11.410326 33 H 4.675929 5.288493 6.624124 7.230801 8.677639 34 H 3.900277 4.641937 6.315948 6.646491 8.020035 35 H 6.056509 7.139852 9.260549 8.993846 10.036168 36 H 1.084034 2.088688 4.473856 3.880321 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084905 2.679513 2.152736 42 H 2.706201 3.891792 6.106366 5.912715 7.107871 43 H 2.760517 3.459554 5.192554 5.362179 6.677249 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025709 13.025323 11.694501 33 H 9.529388 10.882522 11.446174 10.754740 9.384782 34 H 9.029311 10.313625 10.695885 9.865573 8.517193 35 H 11.285644 12.318101 12.237858 11.100074 9.949173 36 H 6.272662 7.347522 7.338256 6.241005 4.938406 37 H 2.889891 4.226473 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468577 9.579057 8.554576 7.265401 43 H 7.692805 8.943990 9.302247 8.487188 7.160049 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866683 4.171588 0.000000 34 H 12.085436 5.297125 3.913852 0.000000 35 H 13.449762 6.248114 7.400153 4.270772 0.000000 36 H 8.658571 6.852049 5.458627 4.524223 5.861568 37 H 6.614814 10.736778 7.233188 7.071241 10.193294 38 H 4.586666 12.542878 9.258075 8.942307 11.559337 39 H 2.679547 14.679755 11.596350 11.124751 13.283185 40 H 2.681471 13.369773 11.384309 10.380575 11.221585 41 H 4.602936 10.954605 8.963125 7.968221 9.091447 42 H 10.904446 4.601820 3.843735 4.546296 6.153222 43 H 10.678924 5.144809 2.777603 4.542113 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216489 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690883 7.080197 8.491982 10.401376 8.889892 43 H 3.311285 6.023445 7.659233 9.766429 9.016707 41 42 43 41 H 0.000000 42 H 6.527429 0.000000 43 H 6.649702 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858426492 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2828 1234. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000558 -0.000000098 -0.000000163 2 9 -0.000000612 0.000001325 0.000000310 3 9 0.000000550 0.000000139 0.000000366 4 8 -0.000000695 0.000000106 -0.000000227 5 1 -0.000000644 0.000000355 -0.000000181 6 7 -0.000000961 -0.000000168 -0.000000423 7 7 -0.000000278 -0.000000152 -0.000000280 8 7 -0.000000521 -0.000000293 -0.000000311 9 7 0.000000171 -0.000000136 0.000000212 10 7 0.000001416 -0.000000432 0.000000480 11 6 -0.000000723 -0.000000224 -0.000000375 12 6 -0.000000899 -0.000000391 -0.000000655 13 6 -0.000000295 -0.000000385 -0.000000331 14 6 -0.000000130 -0.000000091 -0.000000124 15 6 -0.000000204 0.000000366 0.000000081 16 6 -0.000000493 0.000000722 0.000000050 17 6 -0.000000450 0.000000890 0.000000178 18 6 -0.000000012 0.000001048 0.000000489 19 6 0.000000265 0.000000689 0.000000405 20 6 0.000000059 0.000000303 0.000000036 21 6 -0.000000004 -0.000000003 -0.000000003 22 6 -0.000000022 -0.000000184 -0.000000113 23 6 -0.000000260 -0.000000067 -0.000000163 24 6 0.000000165 -0.000000288 -0.000000112 25 6 0.000000381 -0.000000288 0.000000108 26 6 0.000000312 -0.000000312 -0.000000103 27 6 0.000000540 -0.000000401 0.000000116 28 6 0.000000921 -0.000000342 0.000000312 29 6 0.000001067 -0.000000228 0.000000310 30 6 0.000000799 -0.000000270 0.000000230 31 6 0.000001253 -0.000000442 0.000000290 32 1 -0.000000663 -0.000000129 -0.000000319 33 1 -0.000001063 -0.000000296 -0.000000559 34 1 -0.000000753 0.000000699 0.000000022 35 1 0.000000042 0.000001221 0.000000555 36 1 0.000000320 -0.000000004 0.000000089 37 1 -0.000000422 -0.000000142 -0.000000339 38 1 -0.000000024 -0.000000286 -0.000000123 39 1 0.000000456 -0.000000410 0.000000012 40 1 0.000001364 -0.000000274 0.000000477 41 1 0.000000885 -0.000000170 0.000000312 42 1 0.000000028 -0.000000417 -0.000000181 43 1 -0.000000309 -0.000000537 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000034 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= -5.18D-11 DEPred=-1.94D-12 R= 2.67D+01 Trust test= 2.67D+01 RLast= 3.28D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00334 0.00485 0.00660 0.00918 Eigenvalues --- 0.01204 0.01479 0.01492 0.01623 0.01733 Eigenvalues --- 0.01754 0.01763 0.01943 0.01985 0.02016 Eigenvalues --- 0.02018 0.02083 0.02088 0.02092 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02226 Eigenvalues --- 0.02250 0.02301 0.02338 0.02419 0.02441 Eigenvalues --- 0.02481 0.03823 0.04724 0.04811 0.05502 Eigenvalues --- 0.05778 0.06418 0.06573 0.07341 0.07606 Eigenvalues --- 0.07807 0.08209 0.09436 0.12122 0.12996 Eigenvalues --- 0.15223 0.15568 0.15786 0.15967 0.15990 Eigenvalues --- 0.16000 0.16004 0.16007 0.16017 0.16106 Eigenvalues --- 0.16192 0.17352 0.19174 0.19770 0.22041 Eigenvalues --- 0.22692 0.22886 0.23068 0.23663 0.23814 Eigenvalues --- 0.23913 0.24029 0.24335 0.24691 0.24939 Eigenvalues --- 0.25051 0.25107 0.25253 0.25641 0.25804 Eigenvalues --- 0.26684 0.28137 0.31158 0.32886 0.33611 Eigenvalues --- 0.34416 0.34670 0.35014 0.35091 0.35293 Eigenvalues --- 0.35380 0.35398 0.35514 0.35564 0.35703 Eigenvalues --- 0.35912 0.35966 0.36326 0.36957 0.38844 Eigenvalues --- 0.39051 0.39722 0.40642 0.41264 0.41912 Eigenvalues --- 0.42474 0.43123 0.44363 0.44682 0.45043 Eigenvalues --- 0.45352 0.45844 0.46074 0.46117 0.47854 Eigenvalues --- 0.48047 0.49717 0.50412 0.50587 0.50951 Eigenvalues --- 0.52373 0.52974 0.53612 0.55022 0.55534 Eigenvalues --- 0.58679 0.64727 1.25858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.10841323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.59403267D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005041 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A54 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79101 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32500 0.00000 0.00000 0.00000 0.00000 -0.32499 D22 -2.39979 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32131 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84587 0.00000 0.00000 0.00001 0.00001 2.84588 D25 0.77108 0.00000 0.00000 0.00001 0.00001 0.77108 D26 0.01019 0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00001 -0.00001 -3.08555 D28 -0.00952 -0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00912 D45 0.12437 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-3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00008 -0.00008 -3.09450 D80 0.04738 -0.00000 0.00000 -0.00008 -0.00008 0.04730 D81 0.05653 -0.00000 0.00000 -0.00008 -0.00008 0.05645 D82 -3.08486 -0.00000 0.00000 -0.00008 -0.00008 -3.08494 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 -0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.379278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178124 5.331332 7.730137 2 9 0 -0.352827 7.444772 1.377615 3 9 0 2.907603 10.175721 4.807863 4 8 0 2.678601 5.922073 5.014925 5 1 0 1.729889 5.728157 4.974040 6 7 0 5.251792 6.053671 1.657570 7 7 0 4.960959 8.133045 2.522911 8 7 0 4.759211 7.181696 3.479120 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158451 15.995528 11 6 0 5.252187 7.403809 1.456850 12 6 0 4.934378 5.954332 2.939271 13 6 0 4.383983 7.547958 4.830521 14 6 0 2.867213 7.325248 5.116054 15 6 0 1.980872 8.110976 4.082105 16 6 0 1.171941 7.413913 3.174355 17 6 0 0.426762 8.133818 2.247579 18 6 0 0.414284 9.532591 2.229128 19 6 0 1.242956 10.213554 3.107057 20 6 0 2.014217 9.506322 3.991424 21 6 0 2.512155 7.838987 6.463634 22 6 0 2.175594 7.115836 7.593918 23 6 0 1.757084 5.490074 9.365804 24 6 0 1.630340 6.838444 9.745694 25 6 0 1.269886 7.315618 11.094898 26 6 0 1.080196 6.424615 12.164950 27 6 0 0.738647 6.893827 13.426686 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770192 9.173895 12.576476 30 6 0 1.111183 8.694469 11.319411 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478895 7.860743 0.503264 33 1 0 4.821144 5.044714 3.509838 34 1 0 1.144103 6.332371 3.136369 35 1 0 -0.281993 10.036574 1.560100 36 1 0 2.512604 8.915724 6.589206 37 1 0 1.614424 4.611562 9.978877 38 1 0 1.200789 5.356504 12.025038 39 1 0 0.594815 6.199621 14.246716 40 1 0 0.648924 10.238592 12.741212 41 1 0 1.257522 9.383467 10.496465 42 1 0 4.635613 8.596742 4.966885 43 1 0 4.951820 6.938791 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820364 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781461 5.693054 4.232076 4.848581 7 N 6.535210 5.479210 3.689146 4.038278 4.715011 8 N 5.306317 5.533396 3.762738 2.876505 3.677547 9 N 2.616872 7.706554 4.766963 4.229280 4.274541 10 N 9.379019 14.720961 11.618797 11.770280 11.680686 11 C 7.286917 5.605724 4.940634 4.634521 5.252144 12 C 5.562146 5.710930 5.041783 3.065601 3.802656 13 C 4.264624 5.862642 3.014192 2.363437 3.221256 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479571 2.556631 16 C 5.109275 2.356723 3.648076 2.807723 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862504 18 C 7.143025 2.381705 3.644191 5.091526 4.872276 19 C 6.788482 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084714 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886051 2.998010 23 C 1.696432 8.490214 6.637305 4.468329 4.398297 24 C 2.575641 8.621214 6.095162 4.931406 4.900136 25 C 4.010475 9.852689 7.098530 6.394726 6.340074 26 C 4.697689 10.929816 8.457952 7.343726 7.253713 27 C 6.079815 12.110944 9.474139 8.687085 8.590027 28 C 6.791824 12.325307 9.328915 9.182231 9.104393 29 C 6.343072 11.387077 8.119331 8.449463 8.401855 30 C 5.033085 10.126419 6.915308 7.063251 7.031752 31 C 8.218718 13.638162 10.574949 10.609808 10.524775 32 H 8.337907 5.911557 5.522702 5.652891 6.212150 33 H 4.987847 6.089058 5.627943 2.761437 3.488099 34 H 4.813937 2.563484 4.546995 2.460082 2.021202 35 H 8.140076 2.599184 4.554211 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386424 3.658140 37 H 2.427480 9.267085 7.705295 5.243160 5.129182 38 H 4.404770 10.960940 8.844529 7.186480 7.080583 39 H 6.762144 12.963880 10.500015 9.468113 9.353779 40 H 7.178477 11.744798 8.248855 9.080057 9.046628 41 H 4.991981 9.460718 5.975837 6.636866 6.639397 42 H 4.933327 6.252554 2.346164 3.314522 4.083144 43 H 3.884065 6.760034 3.897253 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601790 14.413805 13.556486 7.627082 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429387 2.505956 3.796736 11.414174 15 C 4.561775 3.363404 2.991040 4.691159 12.132018 16 C 4.560272 3.911290 3.607675 5.631025 12.997687 17 C 5.287347 4.542548 4.603623 6.676111 13.794617 18 C 5.985904 4.766266 5.095839 6.925845 13.779596 19 C 5.956207 4.300382 4.657751 6.205513 12.996911 20 C 5.277268 3.567311 3.633364 5.090811 12.186700 21 C 5.813021 4.648914 3.793233 2.386087 9.960233 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821100 2.312073 7.791441 24 C 8.896546 8.058387 7.012675 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311271 10.533184 9.463190 3.728838 4.841880 27 C 12.632752 11.758226 10.733213 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079093 2.596654 29 C 12.208319 10.941666 10.131289 4.231622 3.518079 30 C 10.838341 9.618439 8.778767 2.843841 4.842468 31 C 14.456239 13.302932 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590719 14.022345 34 H 4.374658 4.264639 3.729321 5.830936 13.220852 35 H 6.818782 5.660298 6.103008 7.856583 14.463838 36 H 6.325784 4.810591 4.210313 2.560215 9.754402 37 H 9.195340 8.898964 7.664340 3.347441 7.724826 38 H 11.152627 10.589546 9.435381 4.086547 5.639626 39 H 13.423686 12.658947 11.586535 5.835937 3.498547 40 H 12.710117 11.288961 10.584206 4.868844 3.501103 41 H 10.255135 8.880122 8.145720 2.483461 5.658819 42 H 4.218821 2.508759 2.056958 4.778881 11.999214 43 H 3.990679 3.242331 2.081369 4.531239 11.807000 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368529 3.300147 1.559397 0.000000 15 C 4.253651 3.831498 2.579158 1.572265 0.000000 16 C 4.427001 4.042472 3.616361 2.579148 1.401527 17 C 4.943975 5.054424 4.761766 3.851978 2.404426 18 C 5.341669 5.808570 5.144368 4.384468 2.812243 19 C 5.166409 5.638769 4.465622 3.875124 2.432298 20 C 4.618341 4.717096 3.186701 2.597975 1.398687 21 C 5.724076 4.673353 2.501099 1.485249 2.455182 22 C 6.871096 5.534051 3.563716 2.581085 3.655277 23 C 8.856054 7.184084 5.630655 4.760318 5.902261 24 C 9.063242 7.617461 5.678458 4.816680 5.815363 25 C 10.428734 9.044107 6.999572 6.188548 7.093473 26 C 11.533766 10.009448 8.122239 7.327449 8.305866 27 C 12.802699 11.334579 9.360043 8.589734 9.505039 28 C 13.076453 11.782453 9.622237 8.875555 9.660745 29 C 12.118893 10.980972 8.700746 7.966988 8.645801 30 C 10.774221 9.609990 7.357404 6.590906 7.312689 31 C 14.452294 13.192348 10.997146 10.272782 11.017273 32 H 1.081439 3.140865 4.474575 5.327801 5.010677 33 H 3.156880 1.079711 2.863834 3.405673 4.218601 34 H 4.565646 3.814178 3.852873 2.806077 2.181292 35 H 6.129376 6.765895 6.217732 5.469332 3.897306 36 H 6.011014 5.287425 2.909608 2.196711 2.686245 37 H 9.677547 7.898176 6.542052 5.707944 6.866738 38 H 11.501822 9.841151 8.166779 7.374754 8.443094 39 H 13.664621 12.114053 10.239167 9.476277 10.435216 40 H 12.512508 11.523804 9.152552 8.458807 9.015596 41 H 10.079238 9.076862 6.726572 5.981320 6.579246 42 H 3.758138 3.344070 1.087134 2.183160 2.840150 43 H 4.117805 2.778323 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509807 7.708973 8.311269 7.857958 6.714188 24 C 6.612397 7.703787 8.076880 7.457408 6.354255 25 C 7.921759 8.924986 9.178720 8.497315 7.470780 26 C 9.045326 10.084771 10.431851 9.819775 8.784978 27 C 10.274654 11.251990 11.508848 10.852172 9.873012 28 C 10.517025 11.393832 11.480827 10.730039 9.831528 29 C 9.573861 10.386810 10.359678 9.538044 8.681084 30 C 8.245329 9.114872 9.155400 8.352708 7.427918 31 C 11.879744 12.709086 12.735152 11.964340 11.117823 32 H 5.087656 5.351752 5.605708 5.500785 5.184514 33 H 4.363753 5.517830 6.418853 6.299410 5.293081 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873680 7.743907 38 H 9.086713 10.193690 10.677928 10.154954 9.078635 39 H 11.153688 12.155190 12.472517 11.858488 10.868301 40 H 9.988849 10.704942 10.538378 9.652483 8.885890 41 H 7.582860 8.384265 8.311567 7.435899 6.550056 42 H 4.075448 5.032231 5.117690 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571054 4.985269 3.769285 2.428571 30 C 5.125733 4.183820 3.808138 2.488159 1.405995 31 C 8.826657 7.775648 6.641503 5.713340 4.237749 32 H 6.657930 7.857738 9.900332 10.063746 11.410330 33 H 4.675928 5.288495 6.624133 7.230809 8.677648 34 H 3.900276 4.641932 6.315938 6.646482 8.020024 35 H 6.056508 7.139846 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229898 4.866244 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067309 4.662575 3.411030 40 H 6.974075 6.211036 5.930415 4.636519 3.411703 41 H 4.497027 3.796022 4.084907 2.679513 2.152736 42 H 2.706201 3.891796 6.106374 5.912723 7.107879 43 H 2.760518 3.459560 5.192568 5.362192 6.677262 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546153 13.799265 14.025712 13.025310 11.694488 33 H 9.529416 10.882548 11.446184 10.754732 9.384772 34 H 9.029279 10.313595 10.695873 9.865581 8.517204 35 H 11.285595 12.318052 12.237836 11.100083 9.949187 36 H 6.272666 7.347524 7.338253 6.240997 4.938397 37 H 2.889892 4.226477 5.280088 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316927 9.468606 9.579063 8.554558 7.265380 43 H 7.692850 8.944030 9.302259 8.487171 7.160028 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085424 5.297130 3.913844 0.000000 35 H 13.449738 6.248117 7.400145 4.270772 0.000000 36 H 8.658568 6.852048 5.458625 4.524223 5.861568 37 H 6.614820 10.736785 7.233196 7.071231 10.193280 38 H 4.586665 12.542914 9.258122 8.942258 11.559266 39 H 2.679547 14.679783 11.596387 11.124709 13.283118 40 H 2.681472 13.369748 11.384290 10.380596 11.221617 41 H 4.602936 10.954576 8.963098 7.968253 9.091494 42 H 10.904451 4.601818 3.843736 4.546296 6.153222 43 H 10.678936 5.144809 2.777606 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628513 2.216486 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562809 6.342409 4.965103 4.310772 0.000000 41 H 4.130458 4.813143 4.307689 4.963913 2.478007 42 H 2.690882 7.080205 8.492037 10.401418 8.889855 43 H 3.311284 6.023458 7.659306 9.766486 9.016670 41 42 43 41 H 0.000000 42 H 6.527380 0.000000 43 H 6.649651 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859779202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000071 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2440 2285. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 1747. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000480 -0.000000078 -0.000000291 2 9 -0.000000645 0.000001312 0.000000291 3 9 0.000000554 0.000000110 0.000000288 4 8 -0.000000729 0.000000137 -0.000000198 5 1 -0.000000649 0.000000334 -0.000000180 6 7 -0.000000966 -0.000000207 -0.000000513 7 7 -0.000000328 -0.000000328 -0.000000250 8 7 -0.000000538 -0.000000279 -0.000000233 9 7 0.000000287 -0.000000117 -0.000000072 10 7 0.000001437 -0.000000446 0.000000444 11 6 -0.000000665 -0.000000141 -0.000000441 12 6 -0.000000893 -0.000000262 -0.000000557 13 6 -0.000000290 -0.000000361 -0.000000267 14 6 -0.000000130 -0.000000055 0.000000007 15 6 -0.000000246 0.000000451 0.000000073 16 6 -0.000000452 0.000000749 0.000000111 17 6 -0.000000411 0.000000897 0.000000190 18 6 0.000000027 0.000001037 0.000000444 19 6 0.000000296 0.000000672 0.000000424 20 6 -0.000000020 0.000000236 0.000000122 21 6 -0.000000029 -0.000000097 -0.000000015 22 6 -0.000000058 0.000000006 -0.000000120 23 6 -0.000000270 -0.000000196 -0.000000175 24 6 0.000000073 -0.000000170 -0.000000035 25 6 0.000000401 -0.000000232 0.000000138 26 6 0.000000285 -0.000000332 -0.000000023 27 6 0.000000552 -0.000000322 0.000000135 28 6 0.000000937 -0.000000350 0.000000279 29 6 0.000001039 -0.000000282 0.000000347 30 6 0.000000795 -0.000000209 0.000000248 31 6 0.000001224 -0.000000431 0.000000300 32 1 -0.000000647 -0.000000140 -0.000000354 33 1 -0.000001064 -0.000000289 -0.000000575 34 1 -0.000000757 0.000000712 -0.000000015 35 1 0.000000019 0.000001230 0.000000557 36 1 0.000000346 -0.000000094 0.000000090 37 1 -0.000000438 -0.000000255 -0.000000241 38 1 0.000000014 -0.000000343 -0.000000150 39 1 0.000000472 -0.000000415 0.000000011 40 1 0.000001349 -0.000000281 0.000000468 41 1 0.000000868 -0.000000174 0.000000296 42 1 0.000000043 -0.000000453 -0.000000172 43 1 -0.000000312 -0.000000544 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000487 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 0.000000028 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= 5.00D-12 DEPred=-8.38D-12 R=-5.97D-01 Trust test=-5.97D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00331 0.00481 0.00643 0.00904 Eigenvalues --- 0.01201 0.01477 0.01492 0.01622 0.01733 Eigenvalues --- 0.01755 0.01767 0.01943 0.01983 0.02015 Eigenvalues --- 0.02018 0.02083 0.02088 0.02089 0.02127 Eigenvalues --- 0.02130 0.02149 0.02159 0.02165 0.02235 Eigenvalues --- 0.02262 0.02309 0.02336 0.02418 0.02440 Eigenvalues --- 0.02481 0.03848 0.04728 0.04813 0.05492 Eigenvalues --- 0.05773 0.06414 0.06527 0.07342 0.07606 Eigenvalues --- 0.07810 0.08209 0.09426 0.12093 0.12966 Eigenvalues --- 0.15159 0.15435 0.15783 0.15963 0.15985 Eigenvalues --- 0.15996 0.16004 0.16006 0.16018 0.16109 Eigenvalues --- 0.16190 0.17358 0.19060 0.19775 0.22040 Eigenvalues --- 0.22689 0.22874 0.23064 0.23609 0.23806 Eigenvalues --- 0.23913 0.24027 0.24314 0.24633 0.24936 Eigenvalues --- 0.25054 0.25097 0.25239 0.25632 0.25804 Eigenvalues --- 0.26676 0.28101 0.31133 0.32925 0.33549 Eigenvalues --- 0.34416 0.34681 0.35013 0.35083 0.35292 Eigenvalues --- 0.35381 0.35399 0.35507 0.35561 0.35694 Eigenvalues --- 0.35896 0.35961 0.36276 0.36861 0.38801 Eigenvalues --- 0.39054 0.39763 0.40591 0.41260 0.41910 Eigenvalues --- 0.42429 0.42972 0.44237 0.44672 0.44987 Eigenvalues --- 0.45349 0.45848 0.46070 0.46117 0.47839 Eigenvalues --- 0.48090 0.49659 0.50436 0.50578 0.50992 Eigenvalues --- 0.52357 0.52977 0.53575 0.55015 0.55198 Eigenvalues --- 0.58664 0.64632 1.25771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.52251154D-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= 6.24647945D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004151 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09863 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32499 0.00000 0.00000 0.00000 0.00000 -0.32499 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77108 0.00000 0.00000 0.00000 0.00000 0.77108 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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D82 -3.08494 0.00000 0.00000 0.00007 0.00007 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.465928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178100 5.331333 7.730132 2 9 0 -0.352818 7.444802 1.377601 3 9 0 2.907621 10.175720 4.807866 4 8 0 2.678582 5.922073 5.014923 5 1 0 1.729868 5.728165 4.974033 6 7 0 5.251787 6.053656 1.657575 7 7 0 4.960968 8.133030 2.522919 8 7 0 4.759208 7.181681 3.479125 9 7 0 1.858166 7.717755 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252194 7.403794 1.456857 12 6 0 4.934367 5.954317 2.939274 13 6 0 4.383978 7.547944 4.830526 14 6 0 2.867205 7.325247 5.116053 15 6 0 1.980875 8.110983 4.082102 16 6 0 1.171941 7.413928 3.174348 17 6 0 0.426774 8.133840 2.247569 18 6 0 0.414308 9.532613 2.229119 19 6 0 1.242982 10.213568 3.107053 20 6 0 2.014232 9.506328 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757064 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080269 6.424620 12.164967 27 6 0 0.738724 6.893830 13.426704 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770123 9.173888 12.576463 30 6 0 1.111111 8.694464 11.319396 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478910 7.860728 0.503273 33 1 0 4.821122 5.044698 3.509839 34 1 0 1.144095 6.332387 3.136360 35 1 0 -0.281961 10.036604 1.560089 36 1 0 2.512605 8.915723 6.589206 37 1 0 1.614395 4.611565 9.978873 38 1 0 1.200923 5.356514 12.025067 39 1 0 0.594951 6.199627 14.246748 40 1 0 0.648800 10.238581 12.741188 41 1 0 1.257393 9.383459 10.496438 42 1 0 4.635617 8.596725 4.966893 43 1 0 4.951808 6.938770 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232078 4.848582 7 N 6.535207 5.479209 3.689146 4.038279 4.715012 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274543 10 N 9.379017 14.720978 11.618802 11.770279 11.680689 11 C 7.286915 5.605723 4.940633 4.634523 5.252146 12 C 5.562143 5.710928 5.041783 3.065603 3.802657 13 C 4.264620 5.862642 3.014192 2.363437 3.221256 14 C 3.359162 4.935470 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637305 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394725 6.340078 26 C 4.697688 10.929857 8.457949 7.343725 7.253727 27 C 6.079814 12.110984 9.474138 8.687084 8.590040 28 C 6.791823 12.325322 9.328919 9.182230 9.104396 29 C 6.343071 11.387065 8.119339 8.449462 8.401848 30 C 5.033084 10.126403 6.915316 7.063250 7.031744 31 C 8.218716 13.638177 10.574953 10.609808 10.524778 32 H 8.337906 5.911556 5.522701 5.652893 6.212152 33 H 4.987845 6.089055 5.627943 2.761438 3.488100 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554211 6.134334 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705295 5.243160 5.129186 38 H 4.404768 10.961004 8.844522 7.186478 7.080607 39 H 6.762143 12.963937 10.500012 9.468112 9.353798 40 H 7.178476 11.744767 8.248868 9.080057 9.046615 41 H 4.991981 9.460674 5.975850 6.636865 6.639379 42 H 4.933323 6.252554 2.346164 3.314522 4.083144 43 H 3.884059 6.760033 3.897254 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974270 6.044814 0.000000 10 N 15.601788 14.413804 13.556484 7.627083 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123803 14 C 4.389105 3.429388 2.505956 3.796735 11.414175 15 C 4.561775 3.363405 2.991039 4.691162 12.132025 16 C 4.560272 3.911290 3.607673 5.631029 12.997696 17 C 5.287344 4.542547 4.603621 6.676117 13.794631 18 C 5.985901 4.766264 5.095837 6.925852 13.779612 19 C 5.956205 4.300381 4.657749 6.205518 12.996925 20 C 5.277268 3.567310 3.633363 5.090813 12.186709 21 C 5.813022 4.648914 3.793232 2.386087 9.960235 22 C 6.769890 5.874356 4.859111 1.345923 8.930313 23 C 8.482185 8.004701 6.821095 2.312073 7.791439 24 C 8.896543 8.058383 7.012670 1.343980 6.877137 25 C 10.320426 9.368623 8.378146 2.445863 5.401555 26 C 11.311254 10.533166 9.463170 3.728837 4.841880 27 C 12.632737 11.758210 10.733195 4.873960 3.516092 28 C 13.050339 11.949154 11.040068 5.079094 2.596654 29 C 12.208328 10.941678 10.131300 4.231625 3.518079 30 C 10.838351 9.618452 8.778780 2.843844 4.842468 31 C 14.456236 13.302930 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012413 16.503241 33 H 2.152755 3.245206 2.138100 6.590717 14.022341 34 H 4.374658 4.264639 3.729321 5.830940 13.220861 35 H 6.818779 5.660295 6.103005 7.856590 14.463859 36 H 6.325784 4.810590 4.210312 2.560215 9.754405 37 H 9.195338 8.898961 7.664337 3.347441 7.724821 38 H 11.152597 10.589514 9.435346 4.086543 5.639627 39 H 13.423662 12.658922 11.586507 5.835936 3.498547 40 H 12.710136 11.288983 10.584228 4.868848 3.501103 41 H 10.255158 8.880148 8.145748 2.483466 5.658819 42 H 4.218821 2.508759 2.056958 4.778877 11.999211 43 H 3.990679 3.242330 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368530 3.300147 1.559398 0.000000 15 C 4.253652 3.831498 2.579158 1.572265 0.000000 16 C 4.427001 4.042470 3.616361 2.579148 1.401527 17 C 4.943974 5.054421 4.761766 3.851978 2.404426 18 C 5.341667 5.808568 5.144367 4.384468 2.812243 19 C 5.166407 5.638767 4.465621 3.875124 2.432298 20 C 4.618341 4.717095 3.186701 2.597975 1.398687 21 C 5.724076 4.673353 2.501099 1.485249 2.455182 22 C 6.871095 5.534050 3.563714 2.581085 3.655278 23 C 8.856051 7.184080 5.630650 4.760317 5.902264 24 C 9.063239 7.617458 5.678453 4.816679 5.815367 25 C 10.428731 9.044103 6.999567 6.188548 7.093478 26 C 11.533749 10.009429 8.122216 7.327446 8.305879 27 C 12.802684 11.334562 9.360023 8.589731 9.505051 28 C 13.076451 11.782449 9.622233 8.875556 9.660751 29 C 12.118904 10.980982 8.700758 7.966991 8.645800 30 C 10.774232 9.610002 7.357419 6.590910 7.312685 31 C 14.452292 13.192345 10.997142 10.272783 11.017280 32 H 1.081439 3.140865 4.474575 5.327802 5.010678 33 H 3.156880 1.079711 2.863834 3.405673 4.218600 34 H 4.565646 3.814176 3.852872 2.806077 2.181292 35 H 6.129373 6.765892 6.217731 5.469332 3.897306 36 H 6.011014 5.287425 2.909608 2.196711 2.686246 37 H 9.677545 7.898173 6.542048 5.707943 6.866741 38 H 11.501792 9.841118 8.166740 7.374747 8.443111 39 H 13.664598 12.114027 10.239137 9.476273 10.435233 40 H 12.512529 11.523823 9.152577 8.458813 9.015590 41 H 10.079262 9.076886 6.726605 5.981327 6.579234 42 H 3.758138 3.344070 1.087134 2.183160 2.840151 43 H 4.117805 2.778323 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921767 8.924997 9.178732 8.497324 7.470785 26 C 9.045351 10.084805 10.431884 9.819797 8.784990 27 C 10.274677 11.252023 11.508880 10.852195 9.873024 28 C 10.517034 11.393845 11.480842 10.730051 9.831535 29 C 9.573855 10.386802 10.359672 9.538042 8.681085 30 C 8.245319 9.114860 9.155390 8.352703 7.427917 31 C 11.879754 12.709099 12.735168 11.964353 11.117831 32 H 5.087656 5.351751 5.605706 5.500783 5.184513 33 H 4.363751 5.517827 6.418850 6.299408 5.293080 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086750 10.193740 10.677976 10.154985 9.078650 39 H 11.153721 12.155236 12.472562 11.858518 10.868317 40 H 9.988832 10.704918 10.538357 9.652473 8.885887 41 H 7.582833 8.384230 8.311534 7.435879 6.550047 42 H 4.075448 5.032231 5.117689 4.193228 2.941187 43 H 4.482924 5.720692 6.185535 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571057 4.985267 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657930 7.857738 9.900329 10.063743 11.410328 33 H 4.675928 5.288494 6.624129 7.230805 8.677644 34 H 3.900276 4.641935 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866240 2.720079 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706200 3.891793 6.106368 5.912717 7.107873 43 H 2.760518 3.459557 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025710 13.025320 11.694499 33 H 9.529397 10.882531 11.446179 10.754741 9.384783 34 H 9.029304 10.313619 10.695881 9.865573 8.517193 35 H 11.285635 12.318092 12.237854 11.100075 9.949175 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316900 9.468582 9.579059 8.554573 7.265397 43 H 7.692816 8.944000 9.302252 8.487187 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085432 5.297131 3.913842 0.000000 35 H 13.449757 6.248114 7.400142 4.270772 0.000000 36 H 8.658571 6.852048 5.458625 4.524223 5.861569 37 H 6.614814 10.736783 7.233194 7.071237 10.193289 38 H 4.586665 12.542887 9.258087 8.942297 11.559324 39 H 2.679547 14.679761 11.596361 11.124743 13.283173 40 H 2.681472 13.369768 11.384308 10.380577 11.221590 41 H 4.602936 10.954599 8.963122 7.968226 9.091455 42 H 10.904447 4.601818 3.843736 4.546296 6.153222 43 H 10.678929 5.144809 2.777607 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491992 10.401383 8.889886 43 H 3.311284 6.023451 7.659248 9.766441 9.016703 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859136878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000058 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000538 -0.000000102 -0.000000268 2 9 -0.000000649 0.000001299 0.000000272 3 9 0.000000462 0.000000042 0.000000249 4 8 -0.000000667 0.000000049 -0.000000286 5 1 -0.000000678 0.000000344 -0.000000165 6 7 -0.000000961 -0.000000253 -0.000000487 7 7 -0.000000296 -0.000000219 -0.000000249 8 7 -0.000000504 -0.000000319 -0.000000378 9 7 0.000000238 -0.000000149 -0.000000018 10 7 0.000001425 -0.000000441 0.000000451 11 6 -0.000000722 -0.000000140 -0.000000350 12 6 -0.000000888 -0.000000293 -0.000000544 13 6 -0.000000317 -0.000000354 -0.000000276 14 6 -0.000000217 0.000000075 -0.000000061 15 6 -0.000000156 0.000000377 0.000000126 16 6 -0.000000445 0.000000725 0.000000107 17 6 -0.000000433 0.000000894 0.000000201 18 6 -0.000000002 0.000001033 0.000000440 19 6 0.000000322 0.000000690 0.000000481 20 6 0.000000106 0.000000346 0.000000131 21 6 -0.000000002 -0.000000034 -0.000000033 22 6 -0.000000032 -0.000000039 -0.000000034 23 6 -0.000000226 -0.000000169 -0.000000207 24 6 0.000000116 -0.000000186 0.000000047 25 6 0.000000380 -0.000000233 0.000000076 26 6 0.000000298 -0.000000328 -0.000000029 27 6 0.000000527 -0.000000311 0.000000118 28 6 0.000000931 -0.000000348 0.000000272 29 6 0.000001064 -0.000000293 0.000000369 30 6 0.000000787 -0.000000229 0.000000249 31 6 0.000001251 -0.000000440 0.000000285 32 1 -0.000000655 -0.000000143 -0.000000346 33 1 -0.000001063 -0.000000298 -0.000000578 34 1 -0.000000767 0.000000687 -0.000000011 35 1 0.000000009 0.000001242 0.000000542 36 1 0.000000315 -0.000000069 0.000000102 37 1 -0.000000438 -0.000000222 -0.000000275 38 1 -0.000000017 -0.000000330 -0.000000141 39 1 0.000000465 -0.000000423 0.000000010 40 1 0.000001362 -0.000000278 0.000000469 41 1 0.000000885 -0.000000170 0.000000300 42 1 0.000000046 -0.000000433 -0.000000183 43 1 -0.000000317 -0.000000555 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000019 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= 8.64D-12 DEPred=-6.47D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00333 0.00487 0.00637 0.00896 Eigenvalues --- 0.01205 0.01477 0.01491 0.01622 0.01733 Eigenvalues --- 0.01754 0.01765 0.01944 0.01994 0.02015 Eigenvalues --- 0.02018 0.02083 0.02088 0.02091 0.02127 Eigenvalues --- 0.02130 0.02146 0.02159 0.02165 0.02232 Eigenvalues --- 0.02254 0.02309 0.02339 0.02419 0.02441 Eigenvalues --- 0.02483 0.03875 0.04732 0.04818 0.05484 Eigenvalues --- 0.05767 0.06417 0.06543 0.07354 0.07658 Eigenvalues --- 0.07816 0.08209 0.09432 0.12169 0.12980 Eigenvalues --- 0.15229 0.15391 0.15794 0.15957 0.15983 Eigenvalues --- 0.15995 0.16004 0.16006 0.16020 0.16114 Eigenvalues --- 0.16192 0.17401 0.19130 0.19817 0.22041 Eigenvalues --- 0.22694 0.22888 0.23071 0.23550 0.23798 Eigenvalues --- 0.23911 0.24032 0.24317 0.24586 0.24938 Eigenvalues --- 0.25060 0.25090 0.25246 0.25635 0.25808 Eigenvalues --- 0.26710 0.28075 0.31161 0.32918 0.33514 Eigenvalues --- 0.34420 0.34688 0.35014 0.35076 0.35293 Eigenvalues --- 0.35382 0.35399 0.35500 0.35559 0.35683 Eigenvalues --- 0.35891 0.35958 0.36272 0.36830 0.38840 Eigenvalues --- 0.39058 0.39766 0.40553 0.41253 0.41910 Eigenvalues --- 0.42464 0.42900 0.44184 0.44660 0.44961 Eigenvalues --- 0.45358 0.45864 0.46076 0.46119 0.47857 Eigenvalues --- 0.48140 0.49700 0.50443 0.50600 0.50991 Eigenvalues --- 0.52368 0.52978 0.53534 0.54886 0.55126 Eigenvalues --- 0.58693 0.64637 1.25717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.34716466D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.62635658D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003788 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32499 0.00000 0.00000 0.00000 0.00000 -0.32499 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77108 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 -0.00000 0.00000 -0.00000 -0.00000 1.11045 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00912 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09449 D80 0.04736 -0.00000 0.00000 -0.00006 -0.00006 0.04731 D81 0.05652 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.644885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178122 5.331332 7.730137 2 9 0 -0.352827 7.444774 1.377615 3 9 0 2.907605 10.175720 4.807863 4 8 0 2.678600 5.922072 5.014925 5 1 0 1.729888 5.728157 4.974039 6 7 0 5.251789 6.053671 1.657568 7 7 0 4.960962 8.133045 2.522912 8 7 0 4.759210 7.181695 3.479120 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995528 11 6 0 5.252189 7.403810 1.456850 12 6 0 4.934374 5.954331 2.939269 13 6 0 4.383983 7.547956 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980873 8.110976 4.082106 16 6 0 1.171941 7.413913 3.174356 17 6 0 0.426763 8.133819 2.247579 18 6 0 0.414286 9.532592 2.229128 19 6 0 1.242959 10.213554 3.107058 20 6 0 2.014219 9.506321 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175594 7.115836 7.593918 23 6 0 1.757082 5.490074 9.365804 24 6 0 1.630340 6.838444 9.745694 25 6 0 1.269886 7.315618 11.094899 26 6 0 1.080203 6.424616 12.164952 27 6 0 0.738653 6.893828 13.426687 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770185 9.173895 12.576474 30 6 0 1.111177 8.694469 11.319409 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478899 7.860744 0.503265 33 1 0 4.821136 5.044712 3.509834 34 1 0 1.144102 6.332372 3.136369 35 1 0 -0.281990 10.036576 1.560101 36 1 0 2.512606 8.915723 6.589207 37 1 0 1.614421 4.611562 9.978877 38 1 0 1.200801 5.356505 12.025042 39 1 0 0.594826 6.199622 14.246719 40 1 0 0.648912 10.238592 12.741209 41 1 0 1.257510 9.383466 10.496462 42 1 0 4.635614 8.596740 4.966885 43 1 0 4.951820 6.938788 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232076 4.848580 7 N 6.535211 5.479213 3.689146 4.038280 4.715013 8 N 5.306317 5.533395 3.762737 2.876506 3.677547 9 N 2.616872 7.706553 4.766963 4.229280 4.274541 10 N 9.379019 14.720961 11.618797 11.770279 11.680687 11 C 7.286918 5.605725 4.940633 4.634523 5.252146 12 C 5.562146 5.710926 5.041781 3.065601 3.802654 13 C 4.264624 5.862642 3.014191 2.363437 3.221256 14 C 3.359163 4.935470 2.867369 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479571 2.556631 16 C 5.109275 2.356723 3.648076 2.807723 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910992 4.882777 20 C 5.606725 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490214 6.637305 4.468329 4.398298 24 C 2.575641 8.621214 6.095162 4.931406 4.900137 25 C 4.010475 9.852688 7.098530 6.394726 6.340075 26 C 4.697689 10.929819 8.457952 7.343726 7.253714 27 C 6.079815 12.110946 9.474138 8.687085 8.590029 28 C 6.791824 12.325306 9.328915 9.182231 9.104393 29 C 6.343072 11.387074 8.119331 8.449463 8.401854 30 C 5.033085 10.126416 6.915309 7.063251 7.031752 31 C 8.218718 13.638161 10.574949 10.609808 10.524775 32 H 8.337909 5.911561 5.522701 5.652893 6.212152 33 H 4.987847 6.089051 5.627941 2.761434 3.488095 34 H 4.813936 2.563484 4.546995 2.460082 2.021201 35 H 8.140075 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267084 7.705294 5.243160 5.129183 38 H 4.404770 10.960945 8.844528 7.186479 7.080586 39 H 6.762144 12.963883 10.500014 9.468113 9.353782 40 H 7.178477 11.744793 8.248856 9.080057 9.046627 41 H 4.991981 9.460712 5.975838 6.636866 6.639396 42 H 4.933327 6.252554 2.346163 3.314522 4.083144 43 H 3.884066 6.760033 3.897253 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413805 13.556487 7.627082 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363407 2.991039 4.691158 12.132018 16 C 4.560271 3.911293 3.607674 5.631024 12.997686 17 C 5.287344 4.542551 4.603622 6.676110 13.794616 18 C 5.985901 4.766268 5.095838 6.925845 13.779595 19 C 5.956204 4.300383 4.657749 6.205513 12.996911 20 C 5.277267 3.567312 3.633363 5.090810 12.186700 21 C 5.813021 4.648915 3.793233 2.386087 9.960233 22 C 6.769891 5.874358 4.859113 1.345923 8.930313 23 C 8.482189 8.004705 6.821100 2.312073 7.791441 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368627 8.378151 2.445863 5.401555 26 C 11.311271 10.533184 9.463189 3.728838 4.841880 27 C 12.632753 11.758225 10.733213 4.873961 3.516092 28 C 13.050343 11.949157 11.040073 5.079093 2.596654 29 C 12.208320 10.941668 10.131290 4.231622 3.518079 30 C 10.838342 9.618441 8.778769 2.843841 4.842468 31 C 14.456240 13.302932 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590719 14.022346 34 H 4.374657 4.264643 3.729321 5.830935 13.220852 35 H 6.818779 5.660299 6.103006 7.856582 14.463838 36 H 6.325783 4.810591 4.210312 2.560215 9.754402 37 H 9.195342 8.898965 7.664341 3.347441 7.724826 38 H 11.152626 10.589544 9.435379 4.086547 5.639626 39 H 13.423685 12.658945 11.586533 5.835937 3.498547 40 H 12.710120 11.288963 10.584209 4.868845 3.501103 41 H 10.255138 8.880124 8.145723 2.483462 5.658819 42 H 4.218821 2.508758 2.056958 4.778881 11.999215 43 H 3.990680 3.242330 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368530 3.300146 1.559397 0.000000 15 C 4.253653 3.831496 2.579158 1.572265 0.000000 16 C 4.427003 4.042468 3.616361 2.579148 1.401527 17 C 4.943976 5.054420 4.761766 3.851978 2.404426 18 C 5.341669 5.808566 5.144367 4.384468 2.812243 19 C 5.166409 5.638766 4.465621 3.875124 2.432298 20 C 4.618341 4.717093 3.186700 2.597975 1.398687 21 C 5.724076 4.673352 2.501099 1.485249 2.455181 22 C 6.871096 5.534051 3.563716 2.581085 3.655276 23 C 8.856055 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816680 5.815363 25 C 10.428734 9.044107 6.999573 6.188548 7.093473 26 C 11.533765 10.009448 8.122238 7.327449 8.305867 27 C 12.802699 11.334579 9.360043 8.589733 9.505039 28 C 13.076454 11.782454 9.622238 8.875555 9.660745 29 C 12.118895 10.980974 8.700748 7.966988 8.645800 30 C 10.774222 9.609992 7.357406 6.590906 7.312688 31 C 14.452295 13.192349 10.997146 10.272782 11.017273 32 H 1.081439 3.140865 4.474575 5.327803 5.010679 33 H 3.156880 1.079711 2.863834 3.405671 4.218597 34 H 4.565648 3.814175 3.852872 2.806076 2.181292 35 H 6.129376 6.765891 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898177 6.542053 5.707944 6.866738 38 H 11.501821 9.841150 8.166777 7.374753 8.443095 39 H 13.664620 12.114053 10.239165 9.476276 10.435217 40 H 12.512510 11.523806 9.152555 8.458808 9.015594 41 H 10.079240 9.076864 6.726576 5.981321 6.579244 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778324 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509807 7.708973 8.311269 7.857958 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354255 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045328 10.084773 10.431853 9.819776 8.784979 27 C 10.274655 11.251992 11.508849 10.852173 9.873012 28 C 10.517025 11.393832 11.480827 10.730039 9.831528 29 C 9.573859 10.386808 10.359676 9.538043 8.681083 30 C 8.245327 9.114870 9.155398 8.352706 7.427917 31 C 11.879743 12.709085 12.735151 11.964340 11.117823 32 H 5.087659 5.351755 5.605710 5.500786 5.184514 33 H 4.363746 5.517824 6.418847 6.299405 5.293077 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743907 38 H 9.086716 10.193693 10.677932 10.154956 9.078636 39 H 11.153689 12.155193 12.472520 11.858489 10.868302 40 H 9.988846 10.704938 10.538374 9.652481 8.885888 41 H 7.582856 8.384261 8.311562 7.435896 6.550054 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237050 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027667 2.515296 1.405304 27 C 7.247258 6.011264 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826657 7.775648 6.641503 5.713340 4.237749 32 H 6.657930 7.857739 9.900333 10.063747 11.410331 33 H 4.675927 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315938 6.646481 8.020024 35 H 6.056508 7.139845 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229898 4.866244 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067310 4.662575 3.411029 40 H 6.974076 6.211036 5.930415 4.636519 3.411703 41 H 4.497027 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891796 6.106374 5.912723 7.107880 43 H 2.760519 3.459561 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546153 13.799265 14.025712 13.025311 11.694489 33 H 9.529416 10.882549 11.446185 10.754734 9.384774 34 H 9.029280 10.313596 10.695873 9.865579 8.517202 35 H 11.285597 12.318054 12.237836 11.100080 9.949185 36 H 6.272666 7.347524 7.338254 6.240998 4.938398 37 H 2.889892 4.226477 5.280087 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149306 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316925 9.468604 9.579064 8.554560 7.265382 43 H 7.692849 8.944029 9.302260 8.487174 7.160032 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297134 3.913837 0.000000 35 H 13.449738 6.248119 7.400139 4.270772 0.000000 36 H 8.658568 6.852048 5.458623 4.524223 5.861569 37 H 6.614819 10.736787 7.233197 7.071230 10.193280 38 H 4.586665 12.542913 9.258120 8.942261 11.559270 39 H 2.679547 14.679782 11.596387 11.124711 13.283121 40 H 2.681472 13.369750 11.384292 10.380593 11.221612 41 H 4.602936 10.954579 8.963101 7.968250 9.091489 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777609 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628512 2.216486 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562810 6.342409 4.965103 4.310772 0.000000 41 H 4.130459 4.813143 4.307689 4.963913 2.478007 42 H 2.690881 7.080205 8.492034 10.401416 8.889859 43 H 3.311284 6.023459 7.659302 9.766484 9.016674 41 42 43 41 H 0.000000 42 H 6.527384 0.000000 43 H 6.649656 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860191161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000054 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1216 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2610 1225. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000000487 -0.000000111 -0.000000233 2 9 -0.000000638 0.000001314 0.000000295 3 9 0.000000524 0.000000100 0.000000268 4 8 -0.000000666 0.000000103 -0.000000214 5 1 -0.000000694 0.000000336 -0.000000169 6 7 -0.000000984 -0.000000199 -0.000000512 7 7 -0.000000342 -0.000000282 -0.000000274 8 7 -0.000000523 -0.000000290 -0.000000283 9 7 0.000000255 -0.000000147 0.000000046 10 7 0.000001446 -0.000000455 0.000000420 11 6 -0.000000659 -0.000000156 -0.000000414 12 6 -0.000000881 -0.000000279 -0.000000533 13 6 -0.000000269 -0.000000372 -0.000000250 14 6 -0.000000168 -0.000000026 -0.000000100 15 6 -0.000000206 0.000000369 0.000000105 16 6 -0.000000490 0.000000708 0.000000070 17 6 -0.000000401 0.000000961 0.000000218 18 6 0.000000007 0.000001003 0.000000442 19 6 0.000000247 0.000000675 0.000000375 20 6 0.000000057 0.000000333 0.000000163 21 6 -0.000000000 -0.000000077 -0.000000044 22 6 -0.000000084 -0.000000050 -0.000000019 23 6 -0.000000293 -0.000000144 -0.000000181 24 6 0.000000093 -0.000000208 -0.000000054 25 6 0.000000417 -0.000000252 0.000000087 26 6 0.000000296 -0.000000318 -0.000000054 27 6 0.000000570 -0.000000399 0.000000091 28 6 0.000000945 -0.000000362 0.000000251 29 6 0.000001046 -0.000000247 0.000000298 30 6 0.000000800 -0.000000243 0.000000222 31 6 0.000001188 -0.000000378 0.000000426 32 1 -0.000000651 -0.000000143 -0.000000346 33 1 -0.000001060 -0.000000304 -0.000000579 34 1 -0.000000757 0.000000704 -0.000000024 35 1 0.000000037 0.000001234 0.000000565 36 1 0.000000332 -0.000000036 0.000000102 37 1 -0.000000424 -0.000000194 -0.000000282 38 1 0.000000005 -0.000000322 -0.000000146 39 1 0.000000466 -0.000000422 0.000000026 40 1 0.000001348 -0.000000260 0.000000478 41 1 0.000000869 -0.000000174 0.000000307 42 1 0.000000046 -0.000000425 -0.000000164 43 1 -0.000000317 -0.000000564 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000485 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 0.000000019 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 DE= -1.86D-11 DEPred=-4.64D-12 R= 4.01D+00 Trust test= 4.01D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00330 0.00482 0.00626 0.00886 Eigenvalues --- 0.01203 0.01476 0.01492 0.01621 0.01733 Eigenvalues --- 0.01755 0.01768 0.01945 0.01994 0.02015 Eigenvalues --- 0.02018 0.02083 0.02086 0.02088 0.02127 Eigenvalues --- 0.02130 0.02146 0.02159 0.02165 0.02236 Eigenvalues --- 0.02260 0.02313 0.02339 0.02419 0.02441 Eigenvalues --- 0.02484 0.03903 0.04726 0.04816 0.05478 Eigenvalues --- 0.05773 0.06416 0.06511 0.07338 0.07647 Eigenvalues --- 0.07816 0.08209 0.09434 0.12128 0.12950 Eigenvalues --- 0.15139 0.15363 0.15788 0.15952 0.15982 Eigenvalues --- 0.15995 0.16004 0.16006 0.16020 0.16115 Eigenvalues --- 0.16191 0.17413 0.19070 0.19787 0.22040 Eigenvalues --- 0.22696 0.22885 0.23074 0.23502 0.23801 Eigenvalues --- 0.23917 0.24032 0.24307 0.24583 0.24938 Eigenvalues --- 0.25062 0.25088 0.25238 0.25666 0.25817 Eigenvalues --- 0.26686 0.28043 0.31173 0.32911 0.33459 Eigenvalues --- 0.34423 0.34682 0.35015 0.35056 0.35293 Eigenvalues --- 0.35382 0.35400 0.35491 0.35560 0.35678 Eigenvalues --- 0.35896 0.35957 0.36261 0.36832 0.38799 Eigenvalues --- 0.39064 0.39768 0.40502 0.41264 0.41913 Eigenvalues --- 0.42456 0.42730 0.44164 0.44675 0.44952 Eigenvalues --- 0.45367 0.45864 0.46078 0.46119 0.47839 Eigenvalues --- 0.48146 0.49725 0.50436 0.50581 0.50979 Eigenvalues --- 0.52375 0.52978 0.53465 0.54696 0.55137 Eigenvalues --- 0.58679 0.64546 1.25682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.25189951D-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= 6.16060476D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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D82 -3.08493 0.00000 0.00000 0.00006 0.00006 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.301626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352820 7.444800 1.377605 3 9 0 2.907620 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729871 5.728164 4.974034 6 7 0 5.251786 6.053658 1.657572 7 7 0 4.960969 8.133032 2.522918 8 7 0 4.759208 7.181682 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058486 9.158445 15.995533 11 6 0 5.252194 7.403796 1.456856 12 6 0 4.934366 5.954318 2.939272 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980875 8.110982 4.082103 16 6 0 1.171941 7.413926 3.174350 17 6 0 0.426772 8.133838 2.247571 18 6 0 0.414305 9.532611 2.229122 19 6 0 1.242980 10.213567 3.107055 20 6 0 2.014232 9.506327 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175583 7.115836 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080263 6.424619 12.164966 27 6 0 0.738717 6.893830 13.426703 28 6 0 0.581026 8.273689 13.639510 29 6 0 0.770128 9.173889 12.576464 30 6 0 1.111117 8.694465 11.319397 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478911 7.860731 0.503272 33 1 0 4.821120 5.044699 3.509837 34 1 0 1.144095 6.332385 3.136362 35 1 0 -0.281965 10.036601 1.560092 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200912 5.356513 12.025065 39 1 0 0.594940 6.199627 14.246745 40 1 0 0.648809 10.238582 12.741189 41 1 0 1.257403 9.383460 10.496439 42 1 0 4.635618 8.596726 4.966891 43 1 0 4.951810 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232078 4.848582 7 N 6.535209 5.479212 3.689146 4.038280 4.715013 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274543 10 N 9.379017 14.720973 11.618801 11.770279 11.680689 11 C 7.286917 5.605725 4.940633 4.634524 5.252147 12 C 5.562144 5.710926 5.041782 3.065602 3.802655 13 C 4.264621 5.862642 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490221 6.637305 4.468328 4.398300 24 C 2.575641 8.621222 6.095162 4.931405 4.900139 25 C 4.010474 9.852698 7.098531 6.394725 6.340078 26 C 4.697688 10.929852 8.457949 7.343725 7.253726 27 C 6.079814 12.110978 9.474138 8.687084 8.590039 28 C 6.791823 12.325318 9.328918 9.182231 9.104396 29 C 6.343071 11.387063 8.119338 8.449462 8.401849 30 C 5.033084 10.126402 6.915315 7.063251 7.031745 31 C 8.218716 13.638173 10.574953 10.609808 10.524778 32 H 8.337908 5.911560 5.522701 5.652894 6.212153 33 H 4.987846 6.089052 5.627941 2.761436 3.488096 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554211 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080605 39 H 6.762143 12.963930 10.500012 9.468112 9.353797 40 H 7.178476 11.744766 8.248867 9.080057 9.046616 41 H 4.991981 9.460675 5.975848 6.636865 6.639380 42 H 4.933324 6.252554 2.346164 3.314522 4.083144 43 H 3.884062 6.760033 3.897253 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974271 6.044815 0.000000 10 N 15.601789 14.413804 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429389 2.505956 3.796735 11.414175 15 C 4.561774 3.363406 2.991039 4.691161 12.132023 16 C 4.560271 3.911292 3.607674 5.631028 12.997694 17 C 5.287344 4.542550 4.603621 6.676115 13.794628 18 C 5.985901 4.766266 5.095837 6.925849 13.779608 19 C 5.956204 4.300382 4.657749 6.205516 12.996922 20 C 5.277267 3.567311 3.633363 5.090812 12.186707 21 C 5.813022 4.648915 3.793232 2.386087 9.960234 22 C 6.769890 5.874357 4.859111 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058385 7.012672 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311257 10.533168 9.463172 3.728837 4.841880 27 C 12.632740 11.758212 10.733198 4.873960 3.516092 28 C 13.050340 11.949155 11.040070 5.079094 2.596654 29 C 12.208329 10.941677 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778779 2.843843 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590718 14.022343 34 H 4.374658 4.264642 3.729321 5.830939 13.220858 35 H 6.818778 5.660298 6.103005 7.856588 14.463854 36 H 6.325783 4.810590 4.210312 2.560215 9.754405 37 H 9.195340 8.898963 7.664339 3.347441 7.724821 38 H 11.152601 10.589518 9.435350 4.086544 5.639627 39 H 13.423665 12.658925 11.586511 5.835936 3.498547 40 H 12.710136 11.288982 10.584227 4.868848 3.501103 41 H 10.255157 8.880147 8.145746 2.483466 5.658819 42 H 4.218821 2.508758 2.056958 4.778878 11.999212 43 H 3.990680 3.242330 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300146 1.559397 0.000000 15 C 4.253653 3.831497 2.579158 1.572265 0.000000 16 C 4.427003 4.042469 3.616361 2.579148 1.401527 17 C 4.943976 5.054420 4.761766 3.851978 2.404426 18 C 5.341668 5.808566 5.144367 4.384468 2.812243 19 C 5.166408 5.638766 4.465621 3.875124 2.432298 20 C 4.618341 4.717094 3.186700 2.597975 1.398687 21 C 5.724076 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902263 24 C 9.063240 7.617459 5.678454 4.816679 5.815365 25 C 10.428732 9.044104 6.999568 6.188548 7.093477 26 C 11.533751 10.009432 8.122219 7.327446 8.305877 27 C 12.802686 11.334565 9.360026 8.589731 9.505049 28 C 13.076452 11.782451 9.622235 8.875556 9.660750 29 C 12.118904 10.980982 8.700758 7.966991 8.645799 30 C 10.774232 9.610002 7.357419 6.590910 7.312685 31 C 14.452293 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327803 5.010679 33 H 3.156880 1.079711 2.863834 3.405672 4.218598 34 H 4.565648 3.814175 3.852872 2.806077 2.181292 35 H 6.129375 6.765891 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707943 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239140 9.476273 10.435231 40 H 12.512528 11.523823 9.152576 8.458813 9.015589 41 H 10.079261 9.076885 6.726603 5.981326 6.579234 42 H 3.758137 3.344070 1.087134 2.183160 2.840150 43 H 4.117805 2.778324 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311275 7.857962 6.714190 24 C 6.612401 7.703793 8.076886 7.457412 6.354257 25 C 7.921764 8.924994 9.178729 8.497321 7.470784 26 C 9.045348 10.084800 10.431879 9.819794 8.784988 27 C 10.274674 11.252018 11.508876 10.852192 9.873022 28 C 10.517032 11.393842 11.480838 10.730048 9.831534 29 C 9.573853 10.386800 10.359670 9.538041 8.681084 30 C 8.245318 9.114859 9.155388 8.352702 7.427916 31 C 11.879751 12.709096 12.735164 11.964350 11.117830 32 H 5.087659 5.351754 5.605709 5.500785 5.184514 33 H 4.363748 5.517824 6.418847 6.299406 5.293078 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877885 3.927051 2.710289 37 H 7.372281 8.578455 9.258270 8.873684 7.743909 38 H 9.086746 10.193734 10.677970 10.154982 9.078648 39 H 11.153716 12.155230 12.472557 11.858514 10.868315 40 H 9.988832 10.704917 10.538355 9.652471 8.885886 41 H 7.582833 8.384231 8.311534 7.435878 6.550047 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657930 7.857739 9.900331 10.063745 11.410329 33 H 4.675927 5.288495 6.624131 7.230806 8.677645 34 H 3.900276 4.641934 6.315942 6.646486 8.020029 35 H 6.056509 7.139848 9.260542 8.993839 10.036160 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720079 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706200 3.891794 6.106370 5.912718 7.107875 43 H 2.760518 3.459559 5.192563 5.362186 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025711 13.025320 11.694499 33 H 9.529400 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313615 10.695879 9.865572 8.517192 35 H 11.285629 12.318086 12.237849 11.100073 9.949173 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579060 8.554573 7.265397 43 H 7.692820 8.944004 9.302254 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085430 5.297134 3.913838 0.000000 35 H 13.449753 6.248117 7.400139 4.270772 0.000000 36 H 8.658571 6.852048 5.458624 4.524223 5.861569 37 H 6.614815 10.736785 7.233195 7.071235 10.193286 38 H 4.586665 12.542890 9.258091 8.942293 11.559317 39 H 2.679547 14.679764 11.596364 11.124738 13.283166 40 H 2.681472 13.369767 11.384308 10.380577 11.221589 41 H 4.602936 10.954598 8.963121 7.968226 9.091455 42 H 10.904449 4.601818 3.843737 4.546296 6.153222 43 H 10.678931 5.144808 2.777608 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216488 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491997 10.401387 8.889884 43 H 3.311284 6.023454 7.659254 9.766447 9.016702 41 42 43 41 H 0.000000 42 H 6.527418 0.000000 43 H 6.649694 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859196886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000049 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1278 294. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000533 -0.000000112 -0.000000236 2 9 -0.000000651 0.000001297 0.000000273 3 9 0.000000454 0.000000039 0.000000230 4 8 -0.000000642 0.000000051 -0.000000284 5 1 -0.000000710 0.000000340 -0.000000162 6 7 -0.000000976 -0.000000239 -0.000000507 7 7 -0.000000315 -0.000000211 -0.000000257 8 7 -0.000000501 -0.000000313 -0.000000365 9 7 0.000000229 -0.000000154 0.000000042 10 7 0.000001436 -0.000000453 0.000000421 11 6 -0.000000705 -0.000000167 -0.000000342 12 6 -0.000000881 -0.000000286 -0.000000528 13 6 -0.000000292 -0.000000346 -0.000000261 14 6 -0.000000238 0.000000057 -0.000000117 15 6 -0.000000148 0.000000342 0.000000135 16 6 -0.000000463 0.000000704 0.000000087 17 6 -0.000000416 0.000000941 0.000000227 18 6 -0.000000012 0.000000992 0.000000423 19 6 0.000000289 0.000000709 0.000000443 20 6 0.000000143 0.000000373 0.000000188 21 6 0.000000005 -0.000000029 -0.000000027 22 6 -0.000000039 -0.000000057 -0.000000031 23 6 -0.000000235 -0.000000140 -0.000000213 24 6 0.000000127 -0.000000210 0.000000017 25 6 0.000000387 -0.000000243 0.000000064 26 6 0.000000300 -0.000000301 -0.000000050 27 6 0.000000545 -0.000000387 0.000000083 28 6 0.000000944 -0.000000365 0.000000232 29 6 0.000001073 -0.000000256 0.000000316 30 6 0.000000791 -0.000000259 0.000000239 31 6 0.000001212 -0.000000388 0.000000412 32 1 -0.000000654 -0.000000143 -0.000000345 33 1 -0.000001059 -0.000000307 -0.000000582 34 1 -0.000000762 0.000000686 -0.000000017 35 1 0.000000019 0.000001249 0.000000548 36 1 0.000000311 -0.000000049 0.000000110 37 1 -0.000000435 -0.000000199 -0.000000292 38 1 -0.000000019 -0.000000321 -0.000000134 39 1 0.000000461 -0.000000422 0.000000027 40 1 0.000001356 -0.000000264 0.000000481 41 1 0.000000880 -0.000000167 0.000000310 42 1 0.000000047 -0.000000423 -0.000000176 43 1 -0.000000321 -0.000000568 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000013 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 30 DE= 4.18D-11 DEPred=-4.30D-12 R=-9.73D+00 Trust test=-9.73D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00332 0.00486 0.00620 0.00882 Eigenvalues --- 0.01208 0.01476 0.01492 0.01621 0.01734 Eigenvalues --- 0.01755 0.01766 0.01945 0.02001 0.02015 Eigenvalues --- 0.02019 0.02083 0.02088 0.02088 0.02127 Eigenvalues --- 0.02130 0.02144 0.02159 0.02166 0.02234 Eigenvalues --- 0.02255 0.02313 0.02341 0.02419 0.02442 Eigenvalues --- 0.02486 0.03930 0.04724 0.04820 0.05474 Eigenvalues --- 0.05773 0.06419 0.06529 0.07337 0.07672 Eigenvalues --- 0.07822 0.08209 0.09441 0.12181 0.12964 Eigenvalues --- 0.15146 0.15384 0.15796 0.15949 0.15982 Eigenvalues --- 0.15995 0.16004 0.16006 0.16022 0.16118 Eigenvalues --- 0.16194 0.17436 0.19153 0.19809 0.22040 Eigenvalues --- 0.22699 0.22901 0.23084 0.23461 0.23798 Eigenvalues --- 0.23918 0.24037 0.24312 0.24568 0.24941 Eigenvalues --- 0.25065 0.25086 0.25250 0.25675 0.25822 Eigenvalues --- 0.26705 0.28017 0.31188 0.32912 0.33465 Eigenvalues --- 0.34428 0.34684 0.35016 0.35054 0.35294 Eigenvalues --- 0.35382 0.35400 0.35486 0.35560 0.35677 Eigenvalues --- 0.35897 0.35956 0.36271 0.36828 0.38834 Eigenvalues --- 0.39072 0.39747 0.40471 0.41267 0.41915 Eigenvalues --- 0.42468 0.42702 0.44147 0.44676 0.44948 Eigenvalues --- 0.45378 0.45875 0.46081 0.46120 0.47840 Eigenvalues --- 0.48174 0.49760 0.50436 0.50587 0.50966 Eigenvalues --- 0.52394 0.52982 0.53442 0.54588 0.55154 Eigenvalues --- 0.58702 0.64594 1.25658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.42543158D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.67459006D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32499 0.00000 0.00000 0.00000 0.00000 -0.32499 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 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0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00005 -0.00005 -3.09449 D80 0.04736 -0.00000 0.00000 -0.00005 -0.00005 0.04731 D81 0.05651 -0.00000 0.00000 -0.00005 -0.00005 0.05646 D82 -3.08487 -0.00000 0.00000 -0.00005 -0.00005 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? 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=-2.938076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178120 5.331332 7.730136 2 9 0 -0.352827 7.444777 1.377616 3 9 0 2.907608 10.175720 4.807863 4 8 0 2.678599 5.922072 5.014925 5 1 0 1.729887 5.728158 4.974039 6 7 0 5.251788 6.053670 1.657567 7 7 0 4.960965 8.133043 2.522913 8 7 0 4.759210 7.181693 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252190 7.403808 1.456850 12 6 0 4.934372 5.954330 2.939268 13 6 0 4.383983 7.547955 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980873 8.110976 4.082106 16 6 0 1.171941 7.413915 3.174356 17 6 0 0.426764 8.133821 2.247579 18 6 0 0.414288 9.532594 2.229129 19 6 0 1.242961 10.213556 3.107058 20 6 0 2.014221 9.506322 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080211 6.424616 12.164954 27 6 0 0.738661 6.893829 13.426689 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770177 9.173894 12.576473 30 6 0 1.111168 8.694468 11.319407 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478902 7.860743 0.503266 33 1 0 4.821132 5.044711 3.509833 34 1 0 1.144101 6.332374 3.136369 35 1 0 -0.281988 10.036579 1.560101 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614418 4.611563 9.978876 38 1 0 1.200815 5.356506 12.025045 39 1 0 0.594841 6.199623 14.246722 40 1 0 0.648898 10.238590 12.741206 41 1 0 1.257496 9.383465 10.496459 42 1 0 4.635615 8.596738 4.966885 43 1 0 4.951820 6.938786 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479215 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677547 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379019 14.720960 11.618797 11.770279 11.680687 11 C 7.286919 5.605727 4.940633 4.634524 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221256 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528229 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910992 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886051 2.998011 23 C 1.696432 8.490213 6.637304 4.468329 4.398298 24 C 2.575641 8.621214 6.095162 4.931406 4.900137 25 C 4.010475 9.852688 7.098530 6.394726 6.340075 26 C 4.697689 10.929821 8.457951 7.343726 7.253716 27 C 6.079815 12.110948 9.474138 8.687085 8.590030 28 C 6.791824 12.325306 9.328915 9.182231 9.104394 29 C 6.343072 11.387071 8.119332 8.449463 8.401853 30 C 5.033084 10.126413 6.915310 7.063251 7.031750 31 C 8.218718 13.638161 10.574949 10.609808 10.524776 32 H 8.337910 5.911563 5.522702 5.652894 6.212153 33 H 4.987847 6.089049 5.627940 2.761433 3.488093 34 H 4.813935 2.563484 4.546995 2.460082 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705294 5.243160 5.129183 38 H 4.404770 10.960950 8.844528 7.186479 7.080588 39 H 6.762144 12.963888 10.500014 9.468113 9.353783 40 H 7.178477 11.744788 8.248858 9.080057 9.046625 41 H 4.991981 9.460706 5.975839 6.636866 6.639394 42 H 4.933327 6.252554 2.346163 3.314522 4.083144 43 H 3.884066 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413806 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363408 2.991039 4.691158 12.132018 16 C 4.560271 3.911295 3.607674 5.631024 12.997686 17 C 5.287344 4.542553 4.603622 6.676110 13.794616 18 C 5.985901 4.766269 5.095838 6.925844 13.779596 19 C 5.956204 4.300385 4.657749 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090810 12.186700 21 C 5.813021 4.648915 3.793233 2.386087 9.960233 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791441 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311270 10.533182 9.463188 3.728838 4.841880 27 C 12.632751 11.758224 10.733211 4.873961 3.516092 28 C 13.050343 11.949157 11.040073 5.079093 2.596654 29 C 12.208322 10.941670 10.131292 4.231623 3.518079 30 C 10.838344 9.618443 8.778771 2.843841 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264644 3.729321 5.830935 13.220851 35 H 6.818779 5.660301 6.103006 7.856582 14.463838 36 H 6.325783 4.810591 4.210312 2.560215 9.754403 37 H 9.195342 8.898966 7.664341 3.347441 7.724826 38 H 11.152623 10.589542 9.435376 4.086546 5.639626 39 H 13.423683 12.658944 11.586531 5.835937 3.498547 40 H 12.710122 11.288967 10.584212 4.868845 3.501103 41 H 10.255141 8.880128 8.145726 2.483462 5.658819 42 H 4.218821 2.508758 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253653 3.831495 2.579158 1.572265 0.000000 16 C 4.427004 4.042468 3.616361 2.579148 1.401527 17 C 4.943977 5.054419 4.761766 3.851978 2.404426 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856055 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816680 5.815363 25 C 10.428735 9.044107 6.999573 6.188548 7.093473 26 C 11.533764 10.009446 8.122236 7.327449 8.305868 27 C 12.802698 11.334578 9.360041 8.589733 9.505040 28 C 13.076454 11.782454 9.622238 8.875555 9.660745 29 C 12.118896 10.980976 8.700750 7.966988 8.645799 30 C 10.774224 9.609994 7.357409 6.590907 7.312686 31 C 14.452295 13.192349 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010680 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501818 9.841147 8.166773 7.374753 8.443096 39 H 13.664618 12.114050 10.239162 9.476276 10.435218 40 H 12.512513 11.523809 9.152559 8.458808 9.015593 41 H 10.079244 9.076867 6.726580 5.981322 6.579242 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712845 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531508 4.326479 23 C 6.509806 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924985 9.178720 8.497315 7.470780 26 C 9.045329 10.084775 10.431855 9.819777 8.784979 27 C 10.274656 11.251994 11.508851 10.852174 9.873013 28 C 10.517025 11.393831 11.480827 10.730039 9.831528 29 C 9.573857 10.386805 10.359674 9.538041 8.681083 30 C 8.245325 9.114867 9.155395 8.352704 7.427916 31 C 11.879743 12.709085 12.735151 11.964340 11.117823 32 H 5.087661 5.351757 5.605712 5.500787 5.184516 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086719 10.193697 10.677935 10.154959 9.078637 39 H 11.153692 12.155196 12.472523 11.858492 10.868303 40 H 9.988843 10.704934 10.538370 9.652478 8.885887 41 H 7.582852 8.384255 8.311557 7.435893 6.550053 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857740 9.900334 10.063747 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056508 7.139845 9.260534 8.993831 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974076 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362193 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546151 13.799264 14.025713 13.025313 11.694491 33 H 9.529414 10.882547 11.446185 10.754735 9.384775 34 H 9.029282 10.313598 10.695872 9.865577 8.517199 35 H 11.285600 12.318056 12.237836 11.100077 9.949181 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316923 9.468603 9.579064 8.554563 7.265385 43 H 7.692846 8.944027 9.302261 8.487177 7.160035 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297136 3.913835 0.000000 35 H 13.449738 6.248121 7.400138 4.270772 0.000000 36 H 8.658569 6.852048 5.458623 4.524223 5.861568 37 H 6.614819 10.736787 7.233197 7.071230 10.193279 38 H 4.586665 12.542911 9.258117 8.942264 11.559275 39 H 2.679547 14.679781 11.596385 11.124713 13.283125 40 H 2.681472 13.369753 11.384295 10.380590 11.221607 41 H 4.602936 10.954582 8.963104 7.968245 9.091482 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777609 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492030 10.401413 8.889863 43 H 3.311284 6.023459 7.659297 9.766480 9.016679 41 42 43 41 H 0.000000 42 H 6.527390 0.000000 43 H 6.649662 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859955221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000043 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2913 545. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000479 -0.000000115 -0.000000276 2 9 -0.000000648 0.000001307 0.000000285 3 9 0.000000455 0.000000049 0.000000212 4 8 -0.000000664 0.000000090 -0.000000224 5 1 -0.000000691 0.000000342 -0.000000165 6 7 -0.000000994 -0.000000198 -0.000000501 7 7 -0.000000348 -0.000000244 -0.000000286 8 7 -0.000000512 -0.000000311 -0.000000288 9 7 0.000000262 -0.000000157 0.000000021 10 7 0.000001439 -0.000000446 0.000000445 11 6 -0.000000655 -0.000000173 -0.000000408 12 6 -0.000000878 -0.000000288 -0.000000528 13 6 -0.000000253 -0.000000363 -0.000000237 14 6 -0.000000204 -0.000000038 -0.000000077 15 6 -0.000000202 0.000000417 0.000000090 16 6 -0.000000504 0.000000687 0.000000055 17 6 -0.000000397 0.000000950 0.000000234 18 6 0.000000000 0.000001006 0.000000434 19 6 0.000000277 0.000000644 0.000000415 20 6 0.000000128 0.000000401 0.000000208 21 6 -0.000000003 -0.000000063 -0.000000006 22 6 -0.000000071 -0.000000022 -0.000000043 23 6 -0.000000297 -0.000000161 -0.000000167 24 6 0.000000102 -0.000000167 -0.000000052 25 6 0.000000414 -0.000000245 0.000000085 26 6 0.000000292 -0.000000311 -0.000000017 27 6 0.000000566 -0.000000350 0.000000101 28 6 0.000000942 -0.000000343 0.000000258 29 6 0.000001036 -0.000000285 0.000000342 30 6 0.000000785 -0.000000225 0.000000253 31 6 0.000001219 -0.000000421 0.000000313 32 1 -0.000000652 -0.000000141 -0.000000345 33 1 -0.000001056 -0.000000300 -0.000000586 34 1 -0.000000754 0.000000699 -0.000000026 35 1 0.000000031 0.000001245 0.000000554 36 1 0.000000327 -0.000000057 0.000000101 37 1 -0.000000430 -0.000000218 -0.000000266 38 1 0.000000007 -0.000000335 -0.000000148 39 1 0.000000472 -0.000000419 0.000000018 40 1 0.000001348 -0.000000276 0.000000470 41 1 0.000000868 -0.000000173 0.000000303 42 1 0.000000043 -0.000000426 -0.000000165 43 1 -0.000000324 -0.000000566 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -3.09D-11 DEPred=-2.94D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00321 0.00481 0.00611 0.00875 Eigenvalues --- 0.01207 0.01475 0.01494 0.01620 0.01734 Eigenvalues --- 0.01756 0.01771 0.01946 0.02002 0.02015 Eigenvalues --- 0.02019 0.02081 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02144 0.02159 0.02166 0.02238 Eigenvalues --- 0.02264 0.02316 0.02340 0.02419 0.02442 Eigenvalues --- 0.02487 0.03949 0.04714 0.04818 0.05469 Eigenvalues --- 0.05778 0.06416 0.06505 0.07313 0.07635 Eigenvalues --- 0.07812 0.08209 0.09443 0.12117 0.12926 Eigenvalues --- 0.15033 0.15375 0.15791 0.15947 0.15982 Eigenvalues --- 0.15995 0.16004 0.16006 0.16022 0.16117 Eigenvalues --- 0.16193 0.17431 0.19058 0.19781 0.22039 Eigenvalues --- 0.22698 0.22894 0.23086 0.23429 0.23801 Eigenvalues --- 0.23922 0.24036 0.24305 0.24576 0.24941 Eigenvalues --- 0.25066 0.25087 0.25243 0.25698 0.25835 Eigenvalues --- 0.26675 0.27990 0.31184 0.32928 0.33418 Eigenvalues --- 0.34430 0.34685 0.35017 0.35046 0.35294 Eigenvalues --- 0.35383 0.35401 0.35482 0.35561 0.35679 Eigenvalues --- 0.35894 0.35956 0.36267 0.36822 0.38802 Eigenvalues --- 0.39079 0.39732 0.40481 0.41254 0.41912 Eigenvalues --- 0.42461 0.42599 0.44132 0.44677 0.44938 Eigenvalues --- 0.45386 0.45871 0.46082 0.46119 0.47819 Eigenvalues --- 0.48152 0.49696 0.50425 0.50592 0.50952 Eigenvalues --- 0.52403 0.52982 0.53403 0.54479 0.55183 Eigenvalues --- 0.58687 0.64543 1.25656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.67788995D-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= 6.63303600D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004851 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32499 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 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0.00000 0.00000 0.00008 0.00008 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.731074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178090 5.331333 7.730131 2 9 0 -0.352815 7.444812 1.377596 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678576 5.922073 5.014922 5 1 0 1.729861 5.728168 4.974031 6 7 0 5.251782 6.053651 1.657575 7 7 0 4.960975 8.133026 2.522923 8 7 0 4.759206 7.181676 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058480 9.158442 15.995537 11 6 0 5.252199 7.403790 1.456861 12 6 0 4.934359 5.954312 2.939274 13 6 0 4.383977 7.547939 4.830527 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082101 16 6 0 1.171942 7.413933 3.174345 17 6 0 0.426778 8.133847 2.247565 18 6 0 0.414316 9.532621 2.229116 19 6 0 1.242991 10.213573 3.107051 20 6 0 2.014238 9.506331 3.991422 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757057 5.490076 9.365800 24 6 0 1.630328 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080296 6.424621 12.164974 27 6 0 0.738751 6.893831 13.426711 28 6 0 0.581029 8.273687 13.639513 29 6 0 0.770098 9.173886 12.576459 30 6 0 1.111085 8.694463 11.319391 31 6 0 0.228232 8.761942 14.939587 32 1 0 5.478920 7.860724 0.503278 33 1 0 4.821106 5.044693 3.509837 34 1 0 1.144092 6.332391 3.136357 35 1 0 -0.281950 10.036613 1.560084 36 1 0 2.512606 8.915723 6.589206 37 1 0 1.614383 4.611566 9.978871 38 1 0 1.200971 5.356517 12.025078 39 1 0 0.595000 6.199630 14.246760 40 1 0 0.648755 10.238577 12.741179 41 1 0 1.257346 9.383456 10.496428 42 1 0 4.635618 8.596719 4.966895 43 1 0 4.951804 6.938764 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781455 5.693052 4.232078 4.848581 7 N 6.535208 5.479213 3.689147 4.038282 4.715015 8 N 5.306313 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706564 4.766964 4.229279 4.274545 10 N 9.379017 14.720984 11.618804 11.770279 11.680691 11 C 7.286916 5.605724 4.940633 4.634526 5.252148 12 C 5.562142 5.710922 5.041781 3.065601 3.802654 13 C 4.264619 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401540 1.356238 4.108405 4.197714 3.862504 18 C 7.143030 2.381705 3.644191 5.091527 4.872276 19 C 6.788486 3.633682 2.380172 4.910993 4.882777 20 C 5.606728 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718899 4.202480 2.886050 2.998013 23 C 1.696432 8.490226 6.637305 4.468327 4.398302 24 C 2.575641 8.621228 6.095162 4.931404 4.900141 25 C 4.010474 9.852706 7.098532 6.394725 6.340080 26 C 4.697687 10.929872 8.457948 7.343724 7.253733 27 C 6.079813 12.110998 9.474138 8.687084 8.590045 28 C 6.791822 12.325327 9.328920 9.182230 9.104398 29 C 6.343071 11.387061 8.119342 8.449462 8.401847 30 C 5.033084 10.126397 6.915319 7.063250 7.031742 31 C 8.218716 13.638183 10.574955 10.609807 10.524780 32 H 8.337907 5.911561 5.522702 5.652896 6.212155 33 H 4.987843 6.089046 5.627940 2.761433 3.488093 34 H 4.813941 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658140 37 H 2.427481 9.267097 7.705295 5.243159 5.129187 38 H 4.404767 10.961026 8.844519 7.186477 7.080616 39 H 6.762142 12.963958 10.500010 9.468112 9.353806 40 H 7.178476 11.744756 8.248872 9.080056 9.046611 41 H 4.991981 9.460658 5.975854 6.636865 6.639373 42 H 4.933322 6.252553 2.346164 3.314522 4.083144 43 H 3.884059 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601787 14.413803 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363408 2.991039 4.691163 12.132028 16 C 4.560269 3.911294 3.607673 5.631031 12.997700 17 C 5.287341 4.542551 4.603620 6.676119 13.794637 18 C 5.985897 4.766267 5.095836 6.925854 13.779619 19 C 5.956202 4.300382 4.657748 6.205520 12.996930 20 C 5.277265 3.567312 3.633362 5.090815 12.186712 21 C 5.813021 4.648915 3.793232 2.386087 9.960235 22 C 6.769889 5.874357 4.859110 1.345923 8.930314 23 C 8.482184 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058383 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378145 2.445863 5.401555 26 C 11.311248 10.533160 9.463163 3.728836 4.841880 27 C 12.632732 11.758204 10.733189 4.873960 3.516092 28 C 13.050338 11.949154 11.040067 5.079094 2.596654 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843845 4.842468 31 C 14.456235 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012413 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374656 4.264643 3.729320 5.830942 13.220864 35 H 6.818774 5.660298 6.103003 7.856593 14.463866 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195338 8.898962 7.664336 3.347441 7.724819 38 H 11.152586 10.589503 9.435334 4.086542 5.639627 39 H 13.423654 12.658914 11.586498 5.835935 3.498547 40 H 12.710143 11.288992 10.584237 4.868849 3.501102 41 H 10.255166 8.880159 8.145758 2.483468 5.658819 42 H 4.218821 2.508758 2.056958 4.778876 11.999210 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559398 0.000000 15 C 4.253653 3.831494 2.579158 1.572265 0.000000 16 C 4.427003 4.042466 3.616361 2.579148 1.401527 17 C 4.943975 5.054416 4.761765 3.851978 2.404426 18 C 5.341667 5.808563 5.144367 4.384468 2.812243 19 C 5.166407 5.638763 4.465621 3.875124 2.432298 20 C 4.618341 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501098 1.485249 2.455182 22 C 6.871096 5.534049 3.563713 2.581084 3.655279 23 C 8.856051 7.184079 5.630649 4.760317 5.902265 24 C 9.063239 7.617456 5.678451 4.816679 5.815368 25 C 10.428730 9.044101 6.999565 6.188548 7.093480 26 C 11.533743 10.009422 8.122208 7.327445 8.305883 27 C 12.802679 11.334556 9.360016 8.589730 9.505055 28 C 13.076451 11.782448 9.622232 8.875556 9.660753 29 C 12.118908 10.980986 8.700763 7.966992 8.645800 30 C 10.774237 9.610006 7.357425 6.590911 7.312684 31 C 14.452292 13.192344 10.997141 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327804 5.010680 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565649 3.814172 3.852872 2.806077 2.181292 35 H 6.129374 6.765887 6.217730 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686246 37 H 9.677545 7.898173 6.542047 5.707943 6.866742 38 H 11.501782 9.841106 8.166726 7.374744 8.443117 39 H 13.664590 12.114018 10.239127 9.476271 10.435239 40 H 12.512536 11.523830 9.152586 8.458815 9.015588 41 H 10.079271 9.076895 6.726617 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141982 5.531512 4.326481 23 C 6.509815 7.708984 8.311280 7.857965 6.714192 24 C 6.612405 7.703798 8.076892 7.457417 6.354260 25 C 7.921769 8.925001 9.178736 8.497327 7.470787 26 C 9.045360 10.084817 10.431896 9.819805 8.784994 27 C 10.274686 11.252034 11.508892 10.852203 9.873029 28 C 10.517038 11.393850 11.480847 10.730055 9.831538 29 C 9.573852 10.386799 10.359670 9.538042 8.681086 30 C 8.245316 9.114856 9.155386 8.352701 7.427917 31 C 11.879757 12.709105 12.735173 11.964358 11.117835 32 H 5.087660 5.351755 5.605709 5.500785 5.184515 33 H 4.363743 5.517819 6.418842 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879739 4.877886 3.927052 2.710290 37 H 7.372285 8.578459 9.258274 8.873687 7.743910 38 H 9.086764 10.193758 10.677993 10.154997 9.078655 39 H 11.153732 12.155252 12.472579 11.858530 10.868323 40 H 9.988826 10.704910 10.538349 9.652469 8.885886 41 H 7.582823 8.384217 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857739 9.900330 10.063744 11.410328 33 H 4.675926 5.288493 6.624127 7.230803 8.677642 34 H 3.900277 4.641936 6.315946 6.646490 8.020034 35 H 6.056510 7.139852 9.260548 8.993846 10.036169 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720079 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912715 7.107871 43 H 2.760518 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025710 13.025325 11.694503 33 H 9.529389 10.882524 11.446178 10.754744 9.384786 34 H 9.029313 10.313627 10.695884 9.865570 8.517189 35 H 11.285649 12.318107 12.237861 11.100072 9.949170 36 H 6.272661 7.347522 7.338257 6.241007 4.938407 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316891 9.468574 9.579058 8.554580 7.265404 43 H 7.692804 8.943989 9.302250 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085435 5.297135 3.913833 0.000000 35 H 13.449765 6.248116 7.400134 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524224 5.861570 37 H 6.614812 10.736784 7.233192 7.071238 10.193291 38 H 4.586666 12.542878 9.258074 8.942311 11.559345 39 H 2.679547 14.679754 11.596351 11.124755 13.283193 40 H 2.681472 13.369776 11.384315 10.380571 11.221581 41 H 4.602936 10.954608 8.963130 7.968216 9.091440 42 H 10.904446 4.601817 3.843737 4.546296 6.153221 43 H 10.678927 5.144808 2.777610 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562823 6.342400 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080199 8.491977 10.401371 8.889897 43 H 3.311284 6.023450 7.659227 9.766426 9.016715 41 42 43 41 H 0.000000 42 H 6.527436 0.000000 43 H 6.649713 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098734 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858833430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000068 0.000038 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2881 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000545 -0.000000128 -0.000000254 2 9 -0.000000647 0.000001302 0.000000279 3 9 0.000000481 0.000000046 0.000000259 4 8 -0.000000658 0.000000043 -0.000000312 5 1 -0.000000692 0.000000338 -0.000000152 6 7 -0.000000960 -0.000000249 -0.000000501 7 7 -0.000000310 -0.000000225 -0.000000265 8 7 -0.000000497 -0.000000304 -0.000000352 9 7 0.000000240 -0.000000164 -0.000000017 10 7 0.000001424 -0.000000442 0.000000451 11 6 -0.000000724 -0.000000157 -0.000000339 12 6 -0.000000880 -0.000000281 -0.000000552 13 6 -0.000000304 -0.000000352 -0.000000273 14 6 -0.000000227 0.000000105 -0.000000119 15 6 -0.000000144 0.000000308 0.000000151 16 6 -0.000000460 0.000000728 0.000000086 17 6 -0.000000412 0.000000937 0.000000214 18 6 -0.000000001 0.000001018 0.000000443 19 6 0.000000291 0.000000674 0.000000443 20 6 0.000000087 0.000000373 0.000000139 21 6 -0.000000006 -0.000000029 -0.000000022 22 6 -0.000000031 -0.000000008 -0.000000009 23 6 -0.000000221 -0.000000163 -0.000000209 24 6 0.000000117 -0.000000194 0.000000031 25 6 0.000000380 -0.000000240 0.000000072 26 6 0.000000301 -0.000000323 -0.000000026 27 6 0.000000529 -0.000000324 0.000000116 28 6 0.000000928 -0.000000350 0.000000280 29 6 0.000001064 -0.000000286 0.000000367 30 6 0.000000787 -0.000000230 0.000000247 31 6 0.000001256 -0.000000440 0.000000283 32 1 -0.000000655 -0.000000144 -0.000000343 33 1 -0.000001060 -0.000000307 -0.000000574 34 1 -0.000000760 0.000000690 -0.000000000 35 1 0.000000020 0.000001239 0.000000553 36 1 0.000000308 -0.000000055 0.000000101 37 1 -0.000000436 -0.000000216 -0.000000282 38 1 -0.000000020 -0.000000326 -0.000000137 39 1 0.000000466 -0.000000421 0.000000009 40 1 0.000001360 -0.000000276 0.000000469 41 1 0.000000883 -0.000000169 0.000000303 42 1 0.000000059 -0.000000430 -0.000000174 43 1 -0.000000332 -0.000000568 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000486 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 0.000000018 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= 9.55D-12 DEPred=-8.73D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00321 0.00487 0.00609 0.00874 Eigenvalues --- 0.01214 0.01475 0.01494 0.01620 0.01734 Eigenvalues --- 0.01756 0.01769 0.01946 0.02008 0.02016 Eigenvalues --- 0.02019 0.02083 0.02086 0.02088 0.02127 Eigenvalues --- 0.02130 0.02142 0.02159 0.02166 0.02235 Eigenvalues --- 0.02256 0.02315 0.02344 0.02420 0.02443 Eigenvalues --- 0.02490 0.03972 0.04716 0.04822 0.05467 Eigenvalues --- 0.05774 0.06418 0.06531 0.07312 0.07659 Eigenvalues --- 0.07816 0.08209 0.09449 0.12175 0.12944 Eigenvalues --- 0.15060 0.15407 0.15802 0.15946 0.15983 Eigenvalues --- 0.15996 0.16004 0.16006 0.16023 0.16117 Eigenvalues --- 0.16198 0.17447 0.19163 0.19802 0.22039 Eigenvalues --- 0.22696 0.22909 0.23096 0.23398 0.23798 Eigenvalues --- 0.23925 0.24038 0.24315 0.24568 0.24943 Eigenvalues --- 0.25068 0.25087 0.25260 0.25702 0.25839 Eigenvalues --- 0.26694 0.27974 0.31187 0.32937 0.33442 Eigenvalues --- 0.34432 0.34691 0.35019 0.35058 0.35296 Eigenvalues --- 0.35383 0.35401 0.35482 0.35561 0.35683 Eigenvalues --- 0.35894 0.35956 0.36283 0.36826 0.38850 Eigenvalues --- 0.39094 0.39708 0.40486 0.41243 0.41913 Eigenvalues --- 0.42470 0.42604 0.44132 0.44676 0.44937 Eigenvalues --- 0.45391 0.45878 0.46080 0.46120 0.47859 Eigenvalues --- 0.48168 0.49722 0.50427 0.50602 0.50946 Eigenvalues --- 0.52419 0.52992 0.53402 0.54432 0.55193 Eigenvalues --- 0.58716 0.64628 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.16992527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.91897395D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 0.00000 0.00000 -0.00000 -0.00000 2.05776 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00005 -0.00005 -3.09446 D80 0.04739 -0.00000 0.00000 -0.00005 -0.00005 0.04734 D81 0.05654 -0.00000 0.00000 -0.00005 -0.00005 0.05649 D82 -3.08484 -0.00000 0.00000 -0.00005 -0.00005 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000032 0.000004 NO Predicted change in Energy=-3.623441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178111 5.331332 7.730134 2 9 0 -0.352825 7.444790 1.377611 3 9 0 2.907615 10.175720 4.807865 4 8 0 2.678592 5.922073 5.014924 5 1 0 1.729879 5.728162 4.974037 6 7 0 5.251786 6.053661 1.657570 7 7 0 4.960968 8.133036 2.522915 8 7 0 4.759209 7.181686 3.479121 9 7 0 1.858170 7.717755 8.755144 10 7 0 -0.058493 9.158447 15.995530 11 6 0 5.252193 7.403800 1.456853 12 6 0 4.934368 5.954323 2.939270 13 6 0 4.383982 7.547950 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413922 3.174353 17 6 0 0.426767 8.133831 2.247576 18 6 0 0.414296 9.532604 2.229127 19 6 0 1.242971 10.213562 3.107057 20 6 0 2.014227 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757074 5.490075 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080239 6.424618 12.164960 27 6 0 0.738691 6.893829 13.426696 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770149 9.173891 12.576467 30 6 0 1.111140 8.694466 11.319402 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478907 7.860734 0.503268 33 1 0 4.821124 5.044704 3.509836 34 1 0 1.144097 6.332380 3.136367 35 1 0 -0.281977 10.036592 1.560098 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978874 38 1 0 1.200868 5.356510 12.025056 39 1 0 0.594894 6.199625 14.246734 40 1 0 0.648848 10.238586 12.741196 41 1 0 1.257445 9.383462 10.496448 42 1 0 4.635617 8.596732 4.966886 43 1 0 4.951815 6.938780 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781460 5.693053 4.232076 4.848580 7 N 6.535210 5.479215 3.689148 4.038280 4.715014 8 N 5.306316 5.533395 3.762738 2.876505 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274542 10 N 9.379018 14.720965 11.618799 11.770279 11.680687 11 C 7.286917 5.605728 4.940634 4.634523 5.252146 12 C 5.562144 5.710926 5.041782 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886051 2.998011 23 C 1.696432 8.490217 6.637305 4.468329 4.398298 24 C 2.575641 8.621217 6.095162 4.931405 4.900137 25 C 4.010475 9.852692 7.098531 6.394726 6.340076 26 C 4.697689 10.929836 8.457950 7.343726 7.253721 27 C 6.079815 12.110963 9.474138 8.687085 8.590034 28 C 6.791823 12.325310 9.328917 9.182231 9.104394 29 C 6.343072 11.387064 8.119335 8.449462 8.401850 30 C 5.033084 10.126405 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574951 10.609808 10.524776 32 H 8.337908 5.911564 5.522703 5.652894 6.212153 33 H 4.987844 6.089050 5.627941 2.761432 3.488093 34 H 4.813936 2.563484 4.546995 2.460082 2.021201 35 H 8.140076 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126587 2.217386 3.386423 3.658140 37 H 2.427480 9.267087 7.705294 5.243160 5.129184 38 H 4.404769 10.960974 8.844525 7.186479 7.080597 39 H 6.762144 12.963909 10.500013 9.468113 9.353790 40 H 7.178476 11.744774 8.248862 9.080057 9.046619 41 H 4.991981 9.460687 5.975844 6.636865 6.639386 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389105 3.429389 2.505956 3.796735 11.414174 15 C 4.561775 3.363408 2.991040 4.691159 12.132020 16 C 4.560272 3.911295 3.607674 5.631025 12.997689 17 C 5.287345 4.542553 4.603622 6.676112 13.794621 18 C 5.985902 4.766270 5.095838 6.925846 13.779600 19 C 5.956206 4.300385 4.657750 6.205514 12.996915 20 C 5.277268 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769890 5.874359 4.859112 1.345923 8.930313 23 C 8.482186 8.004704 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368627 8.378149 2.445863 5.401555 26 C 11.311262 10.533176 9.463180 3.728838 4.841880 27 C 12.632745 11.758219 10.733204 4.873961 3.516092 28 C 13.050341 11.949157 11.040072 5.079094 2.596654 29 C 12.208326 10.941675 10.131297 4.231624 3.518079 30 C 10.838348 9.618449 8.778776 2.843842 4.842468 31 C 14.456238 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264644 3.729321 5.830936 13.220853 35 H 6.818781 5.660301 6.103007 7.856584 14.463844 36 H 6.325783 4.810592 4.210313 2.560215 9.754404 37 H 9.195340 8.898964 7.664339 3.347441 7.724824 38 H 11.152610 10.589529 9.435362 4.086545 5.639627 39 H 13.423673 12.658934 11.586520 5.835936 3.498547 40 H 12.710130 11.288977 10.584221 4.868846 3.501103 41 H 10.255150 8.880140 8.145738 2.483464 5.658819 42 H 4.218821 2.508758 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531238 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042469 3.616361 2.579148 1.401527 17 C 4.943978 5.054420 4.761766 3.851978 2.404427 18 C 5.341672 5.808567 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184082 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093475 26 C 11.533758 10.009438 8.122227 7.327447 8.305872 27 C 12.802692 11.334570 9.360034 8.589732 9.505044 28 C 13.076454 11.782452 9.622237 8.875555 9.660747 29 C 12.118901 10.980979 8.700755 7.966990 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312685 31 C 14.452295 13.192347 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218596 34 H 4.565650 3.814175 3.852872 2.806077 2.181292 35 H 6.129379 6.765892 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542051 5.707943 6.866739 38 H 11.501806 9.841133 8.166758 7.374750 8.443103 39 H 13.664609 12.114039 10.239151 9.476274 10.435225 40 H 12.512522 11.523816 9.152569 8.458810 9.015590 41 H 10.079254 9.076877 6.726593 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531509 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921761 8.924989 9.178723 8.497318 7.470782 26 C 9.045338 10.084788 10.431867 9.819785 8.784984 27 C 10.274665 11.252005 11.508863 10.852183 9.873018 28 C 10.517027 11.393835 11.480831 10.730043 9.831530 29 C 9.573854 10.386801 10.359670 9.538040 8.681083 30 C 8.245320 9.114861 9.155390 8.352702 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087661 5.351758 5.605713 5.500789 5.184517 33 H 4.363746 5.517823 6.418846 6.299405 5.293077 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372279 8.578451 9.258266 8.873681 7.743907 38 H 9.086733 10.193717 10.677954 10.154971 9.078643 39 H 11.153704 12.155213 12.472540 11.858503 10.868309 40 H 9.988836 10.704923 10.538360 9.652473 8.885886 41 H 7.582840 8.384240 8.311543 7.435884 6.550049 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288493 6.624130 7.230806 8.677645 34 H 3.900275 4.641932 6.315939 6.646483 8.020025 35 H 6.056508 7.139846 9.260538 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760518 3.459560 5.192566 5.362189 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546146 13.799259 14.025713 13.025318 11.694496 33 H 9.529405 10.882538 11.446182 10.754738 9.384778 34 H 9.029291 10.313606 10.695874 9.865572 8.517194 35 H 11.285614 12.318071 12.237841 11.100072 9.949175 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316914 9.468595 9.579064 8.554570 7.265393 43 H 7.692833 8.944015 9.302258 8.487183 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085425 5.297136 3.913836 0.000000 35 H 13.449743 6.248123 7.400139 4.270772 0.000000 36 H 8.658570 6.852049 5.458623 4.524222 5.861568 37 H 6.614817 10.736786 7.233194 7.071231 10.193282 38 H 4.586665 12.542900 9.258102 8.942279 11.559297 39 H 2.679547 14.679773 11.596372 11.124726 13.283145 40 H 2.681472 13.369762 11.384301 10.380581 11.221595 41 H 4.602936 10.954592 8.963112 7.968233 9.091465 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777609 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342405 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690882 7.080205 8.492014 10.401401 8.889876 43 H 3.311284 6.023457 7.659274 9.766463 9.016691 41 42 43 41 H 0.000000 42 H 6.527407 0.000000 43 H 6.649680 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859463259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000045 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3430 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2753 1733. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 Conv=0.83D-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 -0.000000481 -0.000000088 -0.000000236 2 9 -0.000000660 0.000001293 0.000000273 3 9 0.000000478 0.000000077 0.000000231 4 8 -0.000000655 0.000000107 -0.000000208 5 1 -0.000000704 0.000000331 -0.000000170 6 7 -0.000001000 -0.000000189 -0.000000525 7 7 -0.000000361 -0.000000267 -0.000000266 8 7 -0.000000500 -0.000000288 -0.000000310 9 7 0.000000255 -0.000000127 0.000000046 10 7 0.000001447 -0.000000455 0.000000421 11 6 -0.000000645 -0.000000178 -0.000000407 12 6 -0.000000883 -0.000000276 -0.000000494 13 6 -0.000000251 -0.000000364 -0.000000243 14 6 -0.000000243 0.000000001 -0.000000112 15 6 -0.000000196 0.000000362 0.000000085 16 6 -0.000000471 0.000000688 0.000000092 17 6 -0.000000388 0.000001006 0.000000247 18 6 -0.000000011 0.000000983 0.000000425 19 6 0.000000235 0.000000691 0.000000368 20 6 0.000000133 0.000000337 0.000000223 21 6 0.000000012 -0.000000070 -0.000000022 22 6 -0.000000070 -0.000000083 -0.000000053 23 6 -0.000000294 -0.000000177 -0.000000197 24 6 0.000000103 -0.000000185 -0.000000049 25 6 0.000000417 -0.000000244 0.000000081 26 6 0.000000285 -0.000000321 -0.000000022 27 6 0.000000563 -0.000000378 0.000000085 28 6 0.000000943 -0.000000357 0.000000262 29 6 0.000001049 -0.000000268 0.000000326 30 6 0.000000801 -0.000000227 0.000000229 31 6 0.000001197 -0.000000391 0.000000386 32 1 -0.000000652 -0.000000140 -0.000000347 33 1 -0.000001053 -0.000000308 -0.000000588 34 1 -0.000000758 0.000000705 -0.000000034 35 1 0.000000044 0.000001243 0.000000563 36 1 0.000000324 -0.000000052 0.000000110 37 1 -0.000000427 -0.000000201 -0.000000272 38 1 0.000000001 -0.000000331 -0.000000151 39 1 0.000000465 -0.000000424 0.000000020 40 1 0.000001353 -0.000000261 0.000000474 41 1 0.000000874 -0.000000172 0.000000306 42 1 0.000000043 -0.000000430 -0.000000162 43 1 -0.000000316 -0.000000573 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000485 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 0.000000011 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 33 DE= -4.55D-12 DEPred=-3.62D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00325 0.00483 0.00604 0.00869 Eigenvalues --- 0.01212 0.01474 0.01495 0.01620 0.01734 Eigenvalues --- 0.01756 0.01770 0.01946 0.02008 0.02016 Eigenvalues --- 0.02019 0.02082 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02143 0.02159 0.02166 0.02238 Eigenvalues --- 0.02260 0.02317 0.02344 0.02420 0.02443 Eigenvalues --- 0.02490 0.03991 0.04708 0.04820 0.05467 Eigenvalues --- 0.05778 0.06417 0.06507 0.07295 0.07638 Eigenvalues --- 0.07819 0.08209 0.09451 0.12152 0.12930 Eigenvalues --- 0.15024 0.15394 0.15797 0.15944 0.15982 Eigenvalues --- 0.15995 0.16004 0.16006 0.16024 0.16115 Eigenvalues --- 0.16197 0.17463 0.19138 0.19783 0.22038 Eigenvalues --- 0.22696 0.22906 0.23100 0.23377 0.23802 Eigenvalues --- 0.23929 0.24038 0.24306 0.24577 0.24944 Eigenvalues --- 0.25068 0.25088 0.25254 0.25720 0.25857 Eigenvalues --- 0.26679 0.27968 0.31174 0.32953 0.33427 Eigenvalues --- 0.34433 0.34692 0.35019 0.35050 0.35295 Eigenvalues --- 0.35383 0.35402 0.35481 0.35563 0.35688 Eigenvalues --- 0.35897 0.35957 0.36282 0.36835 0.38821 Eigenvalues --- 0.39102 0.39698 0.40472 0.41250 0.41915 Eigenvalues --- 0.42466 0.42588 0.44132 0.44693 0.44940 Eigenvalues --- 0.45397 0.45881 0.46081 0.46120 0.47844 Eigenvalues --- 0.48160 0.49724 0.50421 0.50587 0.50944 Eigenvalues --- 0.52432 0.53003 0.53393 0.54390 0.55215 Eigenvalues --- 0.58701 0.64580 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.08407280D-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= 6.07088674D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001068 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 0.00000 0.00000 -0.00000 -0.00000 -0.32499 D22 -2.39978 0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 -0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 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0.00000 0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90982 D48 1.23279 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26739 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00002 0.00002 -3.09444 D80 0.04734 0.00000 0.00000 0.00002 0.00002 0.04736 D81 0.05649 0.00000 0.00000 0.00002 0.00002 0.05651 D82 -3.08490 0.00000 0.00000 0.00002 0.00002 -3.08488 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.807810D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178104 5.331332 7.730133 2 9 0 -0.352822 7.444797 1.377607 3 9 0 2.907620 10.175719 4.807865 4 8 0 2.678587 5.922072 5.014923 5 1 0 1.729874 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657571 7 7 0 4.960970 8.133033 2.522918 8 7 0 4.759209 7.181683 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058489 9.158446 15.995532 11 6 0 5.252195 7.403797 1.456855 12 6 0 4.934365 5.954319 2.939271 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980875 8.110981 4.082104 16 6 0 1.171941 7.413925 3.174351 17 6 0 0.426771 8.133837 2.247573 18 6 0 0.414303 9.532610 2.229124 19 6 0 1.242978 10.213566 3.107056 20 6 0 2.014231 9.506327 3.991424 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175585 7.115836 7.593916 23 6 0 1.757067 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080258 6.424619 12.164965 27 6 0 0.738711 6.893830 13.426701 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770132 9.173889 12.576464 30 6 0 1.111121 8.694465 11.319398 31 6 0 0.228225 8.761945 14.939583 32 1 0 5.478911 7.860731 0.503271 33 1 0 4.821118 5.044700 3.509835 34 1 0 1.144095 6.332384 3.136364 35 1 0 -0.281969 10.036599 1.560095 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614399 4.611564 9.978873 38 1 0 1.200903 5.356512 12.025063 39 1 0 0.594929 6.199627 14.246743 40 1 0 0.648817 10.238583 12.741190 41 1 0 1.257411 9.383460 10.496441 42 1 0 4.635618 8.596727 4.966889 43 1 0 4.951812 6.938774 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479215 3.689147 4.038281 4.715014 8 N 5.306316 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720970 11.618801 11.770279 11.680689 11 C 7.286917 5.605727 4.940633 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490219 6.637305 4.468328 4.398300 24 C 2.575641 8.621219 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929847 8.457950 7.343725 7.253725 27 C 6.079814 12.110973 9.474138 8.687085 8.590038 28 C 6.791823 12.325315 9.328918 9.182231 9.104396 29 C 6.343071 11.387062 8.119338 8.449462 8.401849 30 C 5.033084 10.126401 6.915315 7.063251 7.031745 31 C 8.218716 13.638170 10.574953 10.609808 10.524777 32 H 8.337909 5.911563 5.522702 5.652895 6.212154 33 H 4.987845 6.089049 5.627940 2.761433 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267089 7.705294 5.243160 5.129185 38 H 4.404768 10.960991 8.844523 7.186478 7.080603 39 H 6.762143 12.963924 10.500012 9.468112 9.353796 40 H 7.178476 11.744766 8.248866 9.080057 9.046617 41 H 4.991981 9.460676 5.975848 6.636865 6.639382 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429389 2.505956 3.796735 11.414175 15 C 4.561774 3.363408 2.991039 4.691160 12.132022 16 C 4.560272 3.911295 3.607674 5.631026 12.997692 17 C 5.287344 4.542553 4.603621 6.676113 13.794625 18 C 5.985901 4.766269 5.095838 6.925848 13.779605 19 C 5.956205 4.300384 4.657749 6.205515 12.996919 20 C 5.277267 3.567313 3.633363 5.090812 12.186706 21 C 5.813022 4.648915 3.793233 2.386087 9.960234 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311259 10.533170 9.463174 3.728837 4.841880 27 C 12.632741 11.758214 10.733200 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208328 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778779 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264644 3.729321 5.830938 13.220856 35 H 6.818779 5.660300 6.103006 7.856586 14.463850 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152603 10.589521 9.435353 4.086544 5.639627 39 H 13.423668 12.658928 11.586513 5.835936 3.498547 40 H 12.710135 11.288982 10.584227 4.868847 3.501103 41 H 10.255156 8.880146 8.145745 2.483465 5.658819 42 H 4.218821 2.508758 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630653 4.760318 5.902262 24 C 9.063241 7.617460 5.678455 4.816679 5.815365 25 C 10.428733 9.044105 6.999569 6.188548 7.093476 26 C 11.533753 10.009433 8.122221 7.327446 8.305875 27 C 12.802688 11.334566 9.360028 8.589732 9.505047 28 C 13.076453 11.782452 9.622236 8.875556 9.660749 29 C 12.118904 10.980982 8.700758 7.966991 8.645798 30 C 10.774232 9.610001 7.357419 6.590909 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218596 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542051 5.707943 6.866740 38 H 11.501799 9.841125 8.166748 7.374748 8.443107 39 H 13.664603 12.114033 10.239143 9.476273 10.435229 40 H 12.512527 11.523822 9.152575 8.458812 9.015589 41 H 10.079260 9.076884 6.726602 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714190 24 C 6.612400 7.703791 8.076884 7.457411 6.354256 25 C 7.921763 8.924992 9.178726 8.497320 7.470783 26 C 9.045345 10.084796 10.431875 9.819791 8.784987 27 C 10.274671 11.252014 11.508872 10.852189 9.873021 28 C 10.517030 11.393839 11.480835 10.730046 9.831533 29 C 9.573852 10.386799 10.359669 9.538039 8.681083 30 C 8.245318 9.114858 9.155387 8.352701 7.427915 31 C 11.879749 12.709093 12.735161 11.964348 11.117828 32 H 5.087661 5.351757 5.605712 5.500787 5.184516 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873683 7.743908 38 H 9.086743 10.193729 10.677966 10.154979 9.078646 39 H 11.153713 12.155225 12.472552 11.858511 10.868313 40 H 9.988832 10.704917 10.538355 9.652471 8.885885 41 H 7.582834 8.384232 8.311534 7.435879 6.550047 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624131 7.230806 8.677645 34 H 3.900276 4.641933 6.315941 6.646484 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036157 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229892 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760519 3.459560 5.192564 5.362188 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546141 13.799255 14.025712 13.025320 11.694499 33 H 9.529401 10.882535 11.446182 10.754741 9.384782 34 H 9.029297 10.313612 10.695877 9.865571 8.517192 35 H 11.285624 12.318081 12.237846 11.100071 9.949172 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316906 9.468588 9.579062 8.554573 7.265397 43 H 7.692824 8.944007 9.302256 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085428 5.297137 3.913836 0.000000 35 H 13.449749 6.248121 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861569 37 H 6.614815 10.736786 7.233195 7.071233 10.193284 38 H 4.586665 12.542893 9.258094 8.942289 11.559311 39 H 2.679547 14.679767 11.596366 11.124735 13.283160 40 H 2.681472 13.369766 11.384307 10.380577 11.221589 41 H 4.602936 10.954597 8.963119 7.968227 9.091455 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678933 5.144808 2.777609 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.492001 10.401391 8.889884 43 H 3.311284 6.023455 7.659259 9.766451 9.016700 41 42 43 41 H 0.000000 42 H 6.527417 0.000000 43 H 6.649692 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859151806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000015 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000486 -0.000000127 -0.000000350 2 9 -0.000000648 0.000001312 0.000000291 3 9 0.000000415 0.000000006 0.000000179 4 8 -0.000000621 0.000000070 -0.000000274 5 1 -0.000000734 0.000000335 -0.000000153 6 7 -0.000000989 -0.000000222 -0.000000532 7 7 -0.000000346 -0.000000223 -0.000000251 8 7 -0.000000493 -0.000000294 -0.000000360 9 7 0.000000227 -0.000000035 0.000000046 10 7 0.000001440 -0.000000453 0.000000422 11 6 -0.000000680 -0.000000185 -0.000000354 12 6 -0.000000878 -0.000000275 -0.000000496 13 6 -0.000000265 -0.000000358 -0.000000266 14 6 -0.000000211 0.000000004 -0.000000174 15 6 -0.000000217 0.000000482 0.000000049 16 6 -0.000000485 0.000000667 0.000000082 17 6 -0.000000373 0.000001039 0.000000249 18 6 0.000000100 0.000001220 0.000000538 19 6 0.000000259 0.000000111 0.000000422 20 6 0.000000088 0.000000623 0.000000138 21 6 0.000000038 -0.000000004 -0.000000089 22 6 -0.000000060 -0.000000123 -0.000000009 23 6 -0.000000277 -0.000000182 -0.000000122 24 6 0.000000126 -0.000000248 0.000000061 25 6 0.000000391 -0.000000225 0.000000066 26 6 0.000000287 -0.000000319 0.000000003 27 6 0.000000549 -0.000000378 0.000000082 28 6 0.000000942 -0.000000350 0.000000241 29 6 0.000001066 -0.000000271 0.000000334 30 6 0.000000785 -0.000000222 0.000000246 31 6 0.000001210 -0.000000394 0.000000389 32 1 -0.000000655 -0.000000143 -0.000000343 33 1 -0.000001054 -0.000000314 -0.000000587 34 1 -0.000000757 0.000000682 -0.000000025 35 1 0.000000037 0.000001223 0.000000570 36 1 0.000000306 -0.000000004 0.000000122 37 1 -0.000000443 -0.000000237 -0.000000260 38 1 -0.000000021 -0.000000341 -0.000000149 39 1 0.000000450 -0.000000428 0.000000022 40 1 0.000001368 -0.000000263 0.000000479 41 1 0.000000893 -0.000000164 0.000000303 42 1 0.000000044 -0.000000412 -0.000000164 43 1 -0.000000326 -0.000000577 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000043 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 34 Trust test= 0.00D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00340 0.00489 0.00607 0.00867 Eigenvalues --- 0.01213 0.01474 0.01495 0.01620 0.01734 Eigenvalues --- 0.01756 0.01767 0.01947 0.02012 0.02016 Eigenvalues --- 0.02019 0.02083 0.02085 0.02089 0.02127 Eigenvalues --- 0.02130 0.02140 0.02159 0.02166 0.02236 Eigenvalues --- 0.02252 0.02317 0.02350 0.02420 0.02443 Eigenvalues --- 0.02491 0.04022 0.04707 0.04820 0.05469 Eigenvalues --- 0.05779 0.06416 0.06510 0.07298 0.07682 Eigenvalues --- 0.07822 0.08209 0.09454 0.12031 0.12905 Eigenvalues --- 0.15106 0.15449 0.15800 0.15943 0.15983 Eigenvalues --- 0.15996 0.16004 0.16006 0.16025 0.16119 Eigenvalues --- 0.16196 0.17453 0.19354 0.19784 0.22038 Eigenvalues --- 0.22696 0.22907 0.23105 0.23347 0.23805 Eigenvalues --- 0.23930 0.24041 0.24318 0.24569 0.24950 Eigenvalues --- 0.25069 0.25089 0.25292 0.25726 0.25868 Eigenvalues --- 0.26711 0.27978 0.31182 0.32988 0.33434 Eigenvalues --- 0.34435 0.34681 0.35019 0.35056 0.35295 Eigenvalues --- 0.35384 0.35402 0.35488 0.35564 0.35691 Eigenvalues --- 0.35895 0.35958 0.36287 0.36846 0.38857 Eigenvalues --- 0.39121 0.39689 0.40456 0.41247 0.41914 Eigenvalues --- 0.42468 0.42592 0.44140 0.44717 0.44935 Eigenvalues --- 0.45398 0.45883 0.46080 0.46121 0.48029 Eigenvalues --- 0.48318 0.49807 0.50431 0.50622 0.50943 Eigenvalues --- 0.52419 0.53013 0.53381 0.54478 0.55231 Eigenvalues --- 0.58712 0.64617 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.79759504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.02450793D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007525 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00001 0.00001 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00114 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13697 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 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-3.08555 -0.00000 0.00000 -0.00001 -0.00001 -3.08556 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13387 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 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0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12741 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13085 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00187 D79 -3.09444 -0.00000 0.00000 -0.00012 -0.00012 -3.09456 D80 0.04736 -0.00000 0.00000 -0.00012 -0.00012 0.04724 D81 0.05651 -0.00000 0.00000 -0.00012 -0.00012 0.05639 D82 -3.08488 -0.00000 0.00000 -0.00012 -0.00012 -3.08500 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00627 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13553 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00001 0.00001 3.13693 D94 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.636742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178147 5.331330 7.730143 2 9 0 -0.352835 7.444739 1.377631 3 9 0 2.907589 10.175720 4.807859 4 8 0 2.678621 5.922069 5.014930 5 1 0 1.729910 5.728146 4.974046 6 7 0 5.251788 6.053696 1.657555 7 7 0 4.960960 8.133066 2.522908 8 7 0 4.759213 7.181712 3.479112 9 7 0 1.858181 7.717751 8.755146 10 7 0 -0.058510 9.158460 15.995521 11 6 0 5.252184 7.403835 1.456842 12 6 0 4.934378 5.954351 2.939257 13 6 0 4.383989 7.547969 4.830516 14 6 0 2.867222 7.325247 5.116056 15 6 0 1.980871 8.110966 4.082110 16 6 0 1.171941 7.413895 3.174364 17 6 0 0.426753 8.133792 2.247590 18 6 0 0.414263 9.532565 2.229137 19 6 0 1.242934 10.213535 3.107062 20 6 0 2.014205 9.506312 3.991426 21 6 0 2.512165 7.838985 6.463636 22 6 0 2.175608 7.115833 7.593921 23 6 0 1.757101 5.490071 9.365809 24 6 0 1.630348 6.838442 9.745697 25 6 0 1.269888 7.315618 11.094899 26 6 0 1.080126 6.424612 12.164936 27 6 0 0.738573 6.893827 13.426669 28 6 0 0.581016 8.273696 13.639504 29 6 0 0.770257 9.173903 12.576488 30 6 0 1.111252 8.694474 11.319424 31 6 0 0.228209 8.761956 14.939574 32 1 0 5.478890 7.860773 0.503258 33 1 0 4.821143 5.044730 3.509820 34 1 0 1.144111 6.332353 3.136380 35 1 0 -0.282021 10.036542 1.560112 36 1 0 2.512608 8.915722 6.589208 37 1 0 1.614449 4.611559 9.978883 38 1 0 1.200660 5.356495 12.025013 39 1 0 0.594683 6.199618 14.246687 40 1 0 0.649042 10.238604 12.741234 41 1 0 1.257645 9.383474 10.496490 42 1 0 4.635611 8.596755 4.966879 43 1 0 4.951835 6.938806 5.537265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157288 0.000000 3 F 5.704380 5.463981 0.000000 4 O 2.823443 4.973751 4.264838 0.000000 5 H 2.820363 4.496523 4.603852 0.969190 0.000000 6 N 6.844371 5.781450 5.693045 4.232077 4.848579 7 N 6.535218 5.479222 3.689142 4.038285 4.715018 8 N 5.306324 5.533394 3.762733 2.876508 3.677547 9 N 2.616871 7.706546 4.766964 4.229280 4.274540 10 N 9.379021 14.720943 11.618793 11.770280 11.680685 11 C 7.286926 5.605728 4.940626 4.634528 5.252149 12 C 5.562154 5.710915 5.041776 3.065599 3.802650 13 C 4.264630 5.862642 3.014191 2.363437 3.221256 14 C 3.359164 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109271 2.356723 3.648076 2.807723 2.528227 17 C 6.401528 1.356238 4.108405 4.197714 3.862501 18 C 7.143019 2.381705 3.644191 5.091526 4.872274 19 C 6.788478 3.633681 2.380172 4.910991 4.882774 20 C 5.606724 4.084714 1.383041 3.786265 3.914192 21 C 2.829124 5.850735 2.891070 2.408531 2.699341 22 C 1.789697 6.718889 4.202481 2.886051 2.998010 23 C 1.696432 8.490203 6.637306 4.468330 4.398295 24 C 2.575641 8.621203 6.095163 4.931406 4.900134 25 C 4.010476 9.852675 7.098530 6.394727 6.340073 26 C 4.697691 10.929775 8.457956 7.343726 7.253701 27 C 6.079817 12.110904 9.474141 8.687085 8.590017 28 C 6.791826 12.325290 9.328912 9.182232 9.104391 29 C 6.343073 11.387086 8.119324 8.449463 8.401862 30 C 5.033085 10.126433 6.915302 7.063252 7.031761 31 C 8.218720 13.638144 10.574945 10.609809 10.524773 32 H 8.337917 5.911568 5.522695 5.652899 6.212157 33 H 4.987855 6.089033 5.627935 2.761427 3.488085 34 H 4.813932 2.563483 4.546995 2.460082 2.021199 35 H 8.140069 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126589 2.217388 3.386424 3.658141 37 H 2.427480 9.267073 7.705296 5.243160 5.129180 38 H 4.404773 10.960878 8.844538 7.186481 7.080562 39 H 6.762146 12.963823 10.500019 9.468113 9.353763 40 H 7.178478 11.744825 8.248844 9.080057 9.046641 41 H 4.991981 9.460758 5.975826 6.636867 6.639416 42 H 4.933331 6.252555 2.346163 3.314523 4.083144 43 H 3.884075 6.760033 3.897254 2.544422 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041234 6.974275 6.044821 0.000000 10 N 15.601797 14.413806 13.556492 7.627082 0.000000 11 C 1.364976 1.324042 2.093308 8.055001 15.577399 12 C 1.324152 2.218299 1.352236 6.811544 14.340895 13 C 3.612977 2.449549 1.449561 4.670252 12.123812 14 C 4.389103 3.429391 2.505956 3.796736 11.414173 15 C 4.561767 3.363410 2.991037 4.691155 12.132011 16 C 4.560264 3.911300 3.607673 5.631019 12.997675 17 C 5.287335 4.542558 4.603620 6.676104 13.794601 18 C 5.985890 4.766272 5.095835 6.925838 13.779578 19 C 5.956193 4.300384 4.657745 6.205507 12.996896 20 C 5.277258 3.567312 3.633359 5.090807 12.186691 21 C 5.813020 4.648916 3.793233 2.386087 9.960231 22 C 6.769894 5.874362 4.859116 1.345923 8.930313 23 C 8.482199 8.004713 6.821109 2.312073 7.791444 24 C 8.896555 8.058393 7.012682 1.343980 6.877138 25 C 10.320438 9.368632 8.378158 2.445863 5.401556 26 C 11.311295 10.533204 9.463213 3.728840 4.841880 27 C 12.632774 11.758243 10.733234 4.873961 3.516092 28 C 13.050349 11.949159 11.040078 5.079093 2.596654 29 C 12.208313 10.941654 10.131280 4.231620 3.518079 30 C 10.838333 9.618427 8.778757 2.843838 4.842468 31 C 14.456246 13.302934 12.424547 6.480303 1.163807 32 H 2.156271 2.102708 3.136044 9.012417 16.503242 33 H 2.152755 3.245206 2.138100 6.590723 14.022358 34 H 4.374652 4.264651 3.729321 5.830931 13.220843 35 H 6.818768 5.660304 6.103004 7.856575 14.463817 36 H 6.325780 4.810590 4.210311 2.560214 9.754399 37 H 9.195352 8.898973 7.664349 3.347442 7.724832 38 H 11.152664 10.589580 9.435419 4.086550 5.639626 39 H 13.423716 12.658972 11.586564 5.835938 3.498547 40 H 12.710101 11.288938 10.584186 4.868842 3.501103 41 H 10.255115 8.880095 8.145694 2.483457 5.658819 42 H 4.218821 2.508756 2.056957 4.778884 11.999217 43 H 3.990682 3.242328 2.081370 4.531248 11.807012 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300142 1.559397 0.000000 15 C 4.253652 3.831488 2.579158 1.572265 0.000000 16 C 4.427005 4.042459 3.616361 2.579148 1.401527 17 C 4.943977 5.054409 4.761766 3.851978 2.404427 18 C 5.341668 5.808556 5.144368 4.384468 2.812243 19 C 5.166404 5.638755 4.465620 3.875123 2.432297 20 C 4.618337 4.717085 3.186700 2.597975 1.398687 21 C 5.724076 4.673351 2.501099 1.485249 2.455181 22 C 6.871100 5.534054 3.563720 2.581085 3.655275 23 C 8.856064 7.184095 5.630663 4.760319 5.902257 24 C 9.063249 7.617470 5.678466 4.816681 5.815359 25 C 10.428740 9.044116 6.999579 6.188549 7.093468 26 C 11.533786 10.009473 8.122263 7.327453 8.305854 27 C 12.802717 11.334602 9.360065 8.589736 9.505026 28 C 13.076457 11.782462 9.622243 8.875555 9.660738 29 C 12.118883 10.980967 8.700736 7.966984 8.645801 30 C 10.774210 9.609983 7.357392 6.590903 7.312691 31 C 14.452297 13.192357 10.997151 10.272781 11.017266 32 H 1.081439 3.140865 4.474575 5.327805 5.010680 33 H 3.156880 1.079711 2.863834 3.405665 4.218585 34 H 4.565653 3.814166 3.852873 2.806077 2.181292 35 H 6.129375 6.765880 6.217732 5.469332 3.897306 36 H 6.011012 5.287422 2.909607 2.196711 2.686246 37 H 9.677557 7.898187 6.542059 5.707944 6.866735 38 H 11.501856 9.841191 8.166819 7.374761 8.443077 39 H 13.664647 12.114086 10.239197 9.476281 10.435200 40 H 12.512488 11.523788 9.152531 8.458801 9.015601 41 H 10.079214 9.076840 6.726543 5.981314 6.579256 42 H 3.758136 3.344071 1.087134 2.183160 2.840151 43 H 4.117805 2.778328 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801349 2.393778 1.386061 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541880 5.716467 6.141973 5.531505 4.326478 23 C 6.509800 7.708964 8.311261 7.857951 6.714185 24 C 6.612389 7.703777 8.076870 7.457400 6.354251 25 C 7.921750 8.924974 9.178708 8.497305 7.470774 26 C 9.045302 10.084738 10.431819 9.819752 8.784966 27 C 10.274630 11.251958 11.508815 10.852149 9.872999 28 C 10.517015 11.393818 11.480811 10.730026 9.831520 29 C 9.573865 10.386816 10.359683 9.538044 8.681082 30 C 8.245336 9.114883 9.155409 8.352711 7.427918 31 C 11.879733 12.709071 12.735135 11.964326 11.117814 32 H 5.087664 5.351759 5.605711 5.500782 5.184512 33 H 4.363731 5.517807 6.418832 6.299392 5.293067 34 H 1.082566 2.133011 3.405455 3.882550 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879739 4.877885 3.927052 2.710290 37 H 7.372271 8.578441 9.258256 8.873674 7.743904 38 H 9.086677 10.193641 10.677882 10.154924 9.078620 39 H 11.153655 12.155145 12.472473 11.858457 10.868286 40 H 9.988864 10.704962 10.538396 9.652493 8.885891 41 H 7.582883 8.384298 8.311597 7.435918 6.550063 42 H 4.075449 5.032232 5.117690 4.193228 2.941186 43 H 4.482924 5.720692 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542684 2.237050 1.406586 0.000000 25 C 4.823460 3.621752 2.561200 1.475796 0.000000 26 C 6.046156 4.751004 3.027667 2.515297 1.405304 27 C 7.247260 6.011265 4.415712 3.787860 2.428447 28 C 7.443883 6.358651 5.234139 4.280513 2.804902 29 C 6.494860 5.571053 4.985271 3.769285 2.428571 30 C 5.125729 4.183819 3.808140 2.488159 1.405995 31 C 8.826656 7.775648 6.641505 5.713341 4.237749 32 H 6.657931 7.857743 9.900342 10.063753 11.410336 33 H 4.675925 5.288498 6.624145 7.230818 8.677659 34 H 3.900275 4.641929 6.315931 6.646475 8.020016 35 H 6.056507 7.139841 9.260525 8.993820 10.036135 36 H 1.084034 2.088688 4.473856 3.880322 4.940237 37 H 4.855835 3.503474 1.080737 2.239115 2.945530 38 H 6.229905 4.866248 2.720080 2.752468 2.169808 39 H 8.181695 6.899135 5.067310 4.662575 3.411030 40 H 6.974069 6.211033 5.930418 4.636519 3.411704 41 H 4.497019 3.796019 4.084909 2.679513 2.152736 42 H 2.706200 3.891798 6.106381 5.912729 7.107885 43 H 2.760521 3.459567 5.192582 5.362205 6.677276 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422423 2.796730 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546172 13.799281 14.025714 13.025299 11.694477 33 H 9.529444 10.882575 11.446196 10.754730 9.384767 34 H 9.029254 10.313572 10.695864 9.865587 8.517213 35 H 11.285556 12.318013 12.237817 11.100088 9.949197 36 H 6.272669 7.347526 7.338251 6.240991 4.938390 37 H 2.889894 4.226480 5.280093 5.317442 4.326714 38 H 1.083965 2.131092 3.391254 3.880975 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879913 3.401172 2.146592 1.083223 42 H 8.316952 9.468628 9.579068 8.554543 7.265362 43 H 7.692889 8.944065 9.302272 8.487161 7.160015 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866705 4.171588 0.000000 34 H 12.085415 5.297141 3.913821 0.000000 35 H 13.449718 6.248120 7.400124 4.270772 0.000000 36 H 8.658565 6.852046 5.458621 4.524224 5.861569 37 H 6.614825 10.736795 7.233208 7.071224 10.193269 38 H 4.586664 12.542947 9.258165 8.942220 11.559210 39 H 2.679547 14.679808 11.596424 11.124676 13.283063 40 H 2.681472 13.369726 11.384277 10.380613 11.221639 41 H 4.602936 10.954553 8.963079 7.968278 9.091530 42 H 10.904455 4.601816 3.843738 4.546297 6.153223 43 H 10.678948 5.144807 2.777614 4.542113 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628520 2.216483 0.000000 39 H 8.348212 4.666476 2.452325 0.000000 40 H 6.562799 6.342415 4.965103 4.310772 0.000000 41 H 4.130446 4.813149 4.307690 4.963913 2.478007 42 H 2.690879 7.080211 8.492080 10.401451 8.889826 43 H 3.311284 6.023470 7.659366 9.766534 9.016644 41 42 43 41 H 0.000000 42 H 6.527341 0.000000 43 H 6.649613 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5861300471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000108 -0.000061 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3309 3212. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000514 -0.000000100 -0.000000171 2 9 -0.000000655 0.000001287 0.000000274 3 9 0.000000669 0.000000180 0.000000407 4 8 -0.000000761 0.000000137 -0.000000243 5 1 -0.000000587 0.000000349 -0.000000154 6 7 -0.000000944 -0.000000234 -0.000000463 7 7 -0.000000360 -0.000000334 -0.000000281 8 7 -0.000000516 -0.000000283 -0.000000264 9 7 0.000000274 -0.000000294 -0.000000008 10 7 0.000001429 -0.000000441 0.000000456 11 6 -0.000000674 -0.000000096 -0.000000458 12 6 -0.000000895 -0.000000278 -0.000000543 13 6 -0.000000254 -0.000000377 -0.000000245 14 6 -0.000000143 -0.000000053 -0.000000035 15 6 -0.000000166 0.000000289 0.000000198 16 6 -0.000000510 0.000000750 0.000000021 17 6 -0.000000404 0.000000804 0.000000203 18 6 -0.000000081 0.000000899 0.000000341 19 6 0.000000352 0.000001125 0.000000464 20 6 -0.000000096 0.000000096 0.000000056 21 6 -0.000000079 -0.000000118 0.000000094 22 6 -0.000000057 0.000000120 -0.000000107 23 6 -0.000000275 -0.000000129 -0.000000208 24 6 0.000000092 -0.000000134 -0.000000149 25 6 0.000000403 -0.000000273 0.000000141 26 6 0.000000305 -0.000000330 -0.000000088 27 6 0.000000574 -0.000000410 0.000000130 28 6 0.000000942 -0.000000365 0.000000246 29 6 0.000001035 -0.000000218 0.000000280 30 6 0.000000800 -0.000000255 0.000000228 31 6 0.000001211 -0.000000404 0.000000369 32 1 -0.000000648 -0.000000140 -0.000000350 33 1 -0.000001060 -0.000000282 -0.000000576 34 1 -0.000000744 0.000000731 0.000000019 35 1 0.000000007 0.000001238 0.000000541 36 1 0.000000351 -0.000000107 0.000000059 37 1 -0.000000419 -0.000000168 -0.000000295 38 1 0.000000028 -0.000000289 -0.000000133 39 1 0.000000482 -0.000000405 0.000000019 40 1 0.000001332 -0.000000283 0.000000471 41 1 0.000000848 -0.000000184 0.000000311 42 1 0.000000065 -0.000000469 -0.000000160 43 1 -0.000000356 -0.000000553 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000057 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 DE= 6.82D-12 DEPred=-1.64D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00317 0.00480 0.00592 0.00858 Eigenvalues --- 0.01207 0.01473 0.01499 0.01618 0.01734 Eigenvalues --- 0.01757 0.01779 0.01948 0.02005 0.02015 Eigenvalues --- 0.02019 0.02072 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02143 0.02159 0.02166 0.02240 Eigenvalues --- 0.02277 0.02318 0.02348 0.02419 0.02444 Eigenvalues --- 0.02490 0.04023 0.04698 0.04819 0.05462 Eigenvalues --- 0.05788 0.06407 0.06470 0.07262 0.07588 Eigenvalues --- 0.07808 0.08209 0.09449 0.12043 0.12872 Eigenvalues --- 0.14854 0.15365 0.15792 0.15941 0.15982 Eigenvalues --- 0.15996 0.16004 0.16006 0.16024 0.16111 Eigenvalues --- 0.16192 0.17443 0.19079 0.19718 0.22036 Eigenvalues --- 0.22690 0.22892 0.23095 0.23339 0.23808 Eigenvalues --- 0.23933 0.24033 0.24288 0.24579 0.24944 Eigenvalues --- 0.25067 0.25087 0.25254 0.25729 0.25876 Eigenvalues --- 0.26637 0.27960 0.31140 0.32977 0.33408 Eigenvalues --- 0.34433 0.34693 0.35018 0.35036 0.35294 Eigenvalues --- 0.35384 0.35403 0.35478 0.35563 0.35691 Eigenvalues --- 0.35898 0.35959 0.36273 0.36849 0.38784 Eigenvalues --- 0.39134 0.39676 0.40439 0.41255 0.41915 Eigenvalues --- 0.42437 0.42518 0.44163 0.44699 0.44936 Eigenvalues --- 0.45396 0.45891 0.46094 0.46124 0.47870 Eigenvalues --- 0.48176 0.49647 0.50428 0.50585 0.50935 Eigenvalues --- 0.52396 0.53002 0.53362 0.54408 0.55252 Eigenvalues --- 0.58685 0.64578 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.52929168D-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: 0.33655 0.66345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004961 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 0.00000 -0.00000 2.61423 R32 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 -0.00000 0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 -0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 -0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 -0.00000 0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 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-0.00000 -0.00330 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D97 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D106 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.211663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178120 5.331331 7.730136 2 9 0 -0.352831 7.444779 1.377621 3 9 0 2.907613 10.175719 4.807863 4 8 0 2.678601 5.922071 5.014925 5 1 0 1.729888 5.728158 4.974040 6 7 0 5.251787 6.053670 1.657564 7 7 0 4.960964 8.133043 2.522911 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058500 9.158451 15.995527 11 6 0 5.252189 7.403808 1.456848 12 6 0 4.934372 5.954329 2.939265 13 6 0 4.383986 7.547953 4.830519 14 6 0 2.867216 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413916 3.174358 17 6 0 0.426762 8.133823 2.247583 18 6 0 0.414287 9.532596 2.229133 19 6 0 1.242963 10.213556 3.107061 20 6 0 2.014224 9.506322 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175595 7.115835 7.593918 23 6 0 1.757079 5.490074 9.365804 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269884 7.315618 11.094898 26 6 0 1.080212 6.424617 12.164954 27 6 0 0.738663 6.893829 13.426689 28 6 0 0.581020 8.273692 13.639507 29 6 0 0.770173 9.173894 12.576471 30 6 0 1.111165 8.694468 11.319406 31 6 0 0.228216 8.761949 14.939579 32 1 0 5.478900 7.860743 0.503263 33 1 0 4.821132 5.044710 3.509830 34 1 0 1.144099 6.332374 3.136372 35 1 0 -0.281990 10.036581 1.560107 36 1 0 2.512612 8.915722 6.589207 37 1 0 1.614416 4.611562 9.978876 38 1 0 1.200820 5.356507 12.025046 39 1 0 0.594844 6.199624 14.246723 40 1 0 0.648891 10.238590 12.741204 41 1 0 1.257490 9.383465 10.496457 42 1 0 4.635618 8.596736 4.966884 43 1 0 4.951822 6.938784 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704379 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820364 4.496525 4.603852 0.969190 0.000000 6 N 6.844365 5.781461 5.693051 4.232077 4.848581 7 N 6.535213 5.479216 3.689144 4.038281 4.715014 8 N 5.306320 5.533396 3.762736 2.876506 3.677547 9 N 2.616872 7.706549 4.766964 4.229280 4.274541 10 N 9.379019 14.720954 11.618799 11.770280 11.680686 11 C 7.286921 5.605729 4.940630 4.634524 5.252147 12 C 5.562149 5.710927 5.041780 3.065601 3.802654 13 C 4.264626 5.862643 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528229 17 C 6.401531 1.356238 4.108405 4.197714 3.862503 18 C 7.143022 2.381705 3.644191 5.091526 4.872275 19 C 6.788480 3.633682 2.380172 4.910992 4.882776 20 C 5.606725 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891070 2.408531 2.699340 22 C 1.789697 6.718890 4.202481 2.886051 2.998010 23 C 1.696432 8.490210 6.637306 4.468329 4.398297 24 C 2.575641 8.621209 6.095163 4.931406 4.900136 25 C 4.010475 9.852683 7.098531 6.394726 6.340074 26 C 4.697689 10.929817 8.457952 7.343726 7.253715 27 C 6.079815 12.110944 9.474140 8.687085 8.590029 28 C 6.791824 12.325300 9.328916 9.182231 9.104393 29 C 6.343072 11.387064 8.119333 8.449463 8.401852 30 C 5.033085 10.126406 6.915311 7.063251 7.031749 31 C 8.218718 13.638155 10.574951 10.609809 10.524774 32 H 8.337912 5.911565 5.522699 5.652894 6.212153 33 H 4.987850 6.089051 5.627940 2.761434 3.488094 34 H 4.813934 2.563484 4.546995 2.460082 2.021200 35 H 8.140072 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126587 2.217387 3.386423 3.658140 37 H 2.427480 9.267080 7.705296 5.243161 5.129182 38 H 4.404770 10.960948 8.844529 7.186480 7.080588 39 H 6.762144 12.963884 10.500015 9.468113 9.353783 40 H 7.178477 11.744779 8.248859 9.080057 9.046623 41 H 4.991981 9.460698 5.975841 6.636866 6.639392 42 H 4.933329 6.252554 2.346162 3.314522 4.083144 43 H 3.884069 6.760034 3.897252 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041233 6.974274 6.044819 0.000000 10 N 15.601794 14.413808 13.556490 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811542 14.340890 13 C 3.612977 2.449549 1.449561 4.670250 12.123810 14 C 4.389105 3.429389 2.505956 3.796736 11.414174 15 C 4.561774 3.363408 2.991040 4.691157 12.132016 16 C 4.560273 3.911296 3.607675 5.631021 12.997682 17 C 5.287346 4.542554 4.603623 6.676107 13.794611 18 C 5.985902 4.766269 5.095839 6.925841 13.779590 19 C 5.956204 4.300384 4.657749 6.205510 12.996907 20 C 5.277266 3.567312 3.633362 5.090809 12.186699 21 C 5.813022 4.648915 3.793233 2.386087 9.960234 22 C 6.769893 5.874360 4.859114 1.345923 8.930313 23 C 8.482192 8.004708 6.821103 2.312073 7.791441 24 C 8.896550 8.058389 7.012677 1.343980 6.877137 25 C 10.320433 9.368629 8.378153 2.445863 5.401555 26 C 11.311272 10.533183 9.463189 3.728838 4.841880 27 C 12.632754 11.758225 10.733213 4.873961 3.516092 28 C 13.050345 11.949159 11.040075 5.079094 2.596654 29 C 12.208324 10.941671 10.131295 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456242 13.302934 12.424544 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590721 14.022350 34 H 4.374660 4.264646 3.729323 5.830932 13.220848 35 H 6.818781 5.660302 6.103007 7.856578 14.463831 36 H 6.325782 4.810590 4.210312 2.560215 9.754403 37 H 9.195345 8.898968 7.664344 3.347441 7.724825 38 H 11.152625 10.589542 9.435377 4.086546 5.639626 39 H 13.423686 12.658944 11.586532 5.835937 3.498547 40 H 12.710125 11.288968 10.584215 4.868845 3.501103 41 H 10.255143 8.880130 8.145729 2.483462 5.658819 42 H 4.218821 2.508758 2.056958 4.778883 11.999218 43 H 3.990680 3.242329 2.081369 4.531243 11.807005 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042470 3.616362 2.579148 1.401527 17 C 4.943979 5.054420 4.761767 3.851978 2.404427 18 C 5.341671 5.808567 5.144368 4.384468 2.812243 19 C 5.166409 5.638765 4.465621 3.875124 2.432297 20 C 4.618341 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673353 2.501099 1.485249 2.455181 22 C 6.871098 5.534053 3.563718 2.581085 3.655275 23 C 8.856058 7.184088 5.630658 4.760319 5.902259 24 C 9.063245 7.617465 5.678461 4.816680 5.815361 25 C 10.428736 9.044110 6.999575 6.188549 7.093471 26 C 11.533766 10.009448 8.122237 7.327449 8.305866 27 C 12.802699 11.334580 9.360043 8.589733 9.505038 28 C 13.076456 11.782457 9.622240 8.875556 9.660743 29 C 12.118898 10.980979 8.700753 7.966989 8.645797 30 C 10.774226 9.609997 7.357412 6.590907 7.312684 31 C 14.452297 13.192352 10.997149 10.272783 11.017271 32 H 1.081439 3.140865 4.474575 5.327803 5.010680 33 H 3.156880 1.079711 2.863834 3.405671 4.218596 34 H 4.565652 3.814176 3.852873 2.806077 2.181292 35 H 6.129379 6.765892 6.217732 5.469332 3.897306 36 H 6.011013 5.287424 2.909607 2.196711 2.686245 37 H 9.677551 7.898181 6.542055 5.707944 6.866737 38 H 11.501819 9.841149 8.166774 7.374753 8.443096 39 H 13.664620 12.114053 10.239164 9.476276 10.435217 40 H 12.512515 11.523812 9.152562 8.458809 9.015591 41 H 10.079246 9.076870 6.726583 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840151 43 H 4.117805 2.778325 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801349 2.393778 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714187 24 C 6.612393 7.703783 8.076876 7.457405 6.354253 25 C 7.921755 8.924982 9.178716 8.497312 7.470779 26 C 9.045327 10.084772 10.431852 9.819775 8.784978 27 C 10.274654 11.251990 11.508848 10.852172 9.873012 28 C 10.517021 11.393827 11.480822 10.730035 9.831526 29 C 9.573853 10.386799 10.359668 9.538037 8.681081 30 C 8.245320 9.114862 9.155389 8.352701 7.427914 31 C 11.879740 12.709080 12.735146 11.964337 11.117821 32 H 5.087662 5.351758 5.605713 5.500786 5.184515 33 H 4.363747 5.517823 6.418846 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882551 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879737 4.877883 3.927050 2.710288 37 H 7.372274 8.578446 9.258261 8.873677 7.743906 38 H 9.086718 10.193696 10.677933 10.154957 9.078636 39 H 11.153690 12.155194 12.472520 11.858489 10.868302 40 H 9.988838 10.704927 10.538363 9.652474 8.885885 41 H 7.582847 8.384249 8.311550 7.435888 6.550050 42 H 4.075448 5.032232 5.117690 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542684 2.237050 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775649 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900336 10.063749 11.410333 33 H 4.675927 5.288497 6.624137 7.230812 8.677652 34 H 3.900274 4.641929 6.315935 6.646478 8.020020 35 H 6.056506 7.139842 9.260531 8.993826 10.036144 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181692 6.899133 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106376 5.912725 7.107882 43 H 2.760520 3.459564 5.192573 5.362196 6.677267 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546153 13.799265 14.025714 13.025314 11.694492 33 H 9.529417 10.882550 11.446188 10.754739 9.384779 34 H 9.029279 10.313595 10.695869 9.865572 8.517195 35 H 11.285595 12.318052 12.237829 11.100070 9.949174 36 H 6.272666 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468604 9.579066 8.554566 7.265388 43 H 7.692849 8.944030 9.302264 8.487181 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387952 0.000000 33 H 12.866697 4.171588 0.000000 34 H 12.085419 5.297138 3.913838 0.000000 35 H 13.449731 6.248122 7.400139 4.270771 0.000000 36 H 8.658569 6.852047 5.458623 4.524222 5.861567 37 H 6.614819 10.736790 7.233202 7.071227 10.193275 38 H 4.586665 12.542912 9.258120 8.942262 11.559272 39 H 2.679547 14.679782 11.596388 11.124711 13.283121 40 H 2.681472 13.369754 11.384298 10.380585 11.221598 41 H 4.602936 10.954583 8.963107 7.968240 9.091474 42 H 10.904454 4.601817 3.843737 4.546297 6.153223 43 H 10.678941 5.144808 2.777609 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562812 6.342408 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080208 8.492030 10.401414 8.889866 43 H 3.311284 6.023463 7.659298 9.766482 9.016684 41 42 43 41 H 0.000000 42 H 6.527393 0.000000 43 H 6.649668 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859654340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000072 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1899 1872. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2871 1384. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000516 -0.000000063 -0.000000178 2 9 -0.000000687 0.000001256 0.000000234 3 9 0.000000518 0.000000111 0.000000285 4 8 -0.000000666 0.000000107 -0.000000230 5 1 -0.000000698 0.000000327 -0.000000172 6 7 -0.000000995 -0.000000167 -0.000000561 7 7 -0.000000350 -0.000000249 -0.000000242 8 7 -0.000000499 -0.000000265 -0.000000335 9 7 0.000000240 -0.000000183 0.000000069 10 7 0.000001441 -0.000000453 0.000000419 11 6 -0.000000658 -0.000000241 -0.000000376 12 6 -0.000000877 -0.000000269 -0.000000495 13 6 -0.000000257 -0.000000331 -0.000000240 14 6 -0.000000322 0.000000038 -0.000000105 15 6 -0.000000147 0.000000232 0.000000120 16 6 -0.000000426 0.000000699 0.000000128 17 6 -0.000000373 0.000001012 0.000000284 18 6 -0.000000094 0.000000854 0.000000347 19 6 0.000000220 0.000001039 0.000000347 20 6 0.000000172 0.000000159 0.000000252 21 6 0.000000007 -0.000000069 0.000000031 22 6 -0.000000037 -0.000000079 -0.000000084 23 6 -0.000000254 -0.000000176 -0.000000262 24 6 0.000000129 -0.000000141 -0.000000072 25 6 0.000000402 -0.000000243 0.000000069 26 6 0.000000281 -0.000000310 -0.000000028 27 6 0.000000544 -0.000000364 0.000000081 28 6 0.000000941 -0.000000370 0.000000263 29 6 0.000001067 -0.000000274 0.000000340 30 6 0.000000807 -0.000000246 0.000000229 31 6 0.000001213 -0.000000401 0.000000358 32 1 -0.000000655 -0.000000143 -0.000000335 33 1 -0.000001054 -0.000000322 -0.000000583 34 1 -0.000000760 0.000000709 -0.000000032 35 1 0.000000043 0.000001257 0.000000555 36 1 0.000000316 -0.000000083 0.000000109 37 1 -0.000000429 -0.000000175 -0.000000295 38 1 -0.000000009 -0.000000318 -0.000000142 39 1 0.000000465 -0.000000420 0.000000017 40 1 0.000001353 -0.000000260 0.000000475 41 1 0.000000874 -0.000000172 0.000000314 42 1 0.000000045 -0.000000439 -0.000000169 43 1 -0.000000315 -0.000000578 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000030 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 36 DE= -2.27D-11 DEPred=-3.21D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00331 0.00483 0.00596 0.00864 Eigenvalues --- 0.01220 0.01473 0.01497 0.01621 0.01734 Eigenvalues --- 0.01757 0.01773 0.01947 0.02014 0.02016 Eigenvalues --- 0.02020 0.02083 0.02088 0.02088 0.02127 Eigenvalues --- 0.02130 0.02140 0.02160 0.02166 0.02237 Eigenvalues --- 0.02254 0.02317 0.02351 0.02420 0.02444 Eigenvalues --- 0.02495 0.04044 0.04692 0.04824 0.05467 Eigenvalues --- 0.05782 0.06408 0.06521 0.07284 0.07631 Eigenvalues --- 0.07840 0.08209 0.09454 0.12227 0.12964 Eigenvalues --- 0.15009 0.15427 0.15812 0.15941 0.15984 Eigenvalues --- 0.15996 0.16004 0.16006 0.16027 0.16113 Eigenvalues --- 0.16205 0.17495 0.19275 0.19798 0.22037 Eigenvalues --- 0.22696 0.22923 0.23114 0.23339 0.23810 Eigenvalues --- 0.23940 0.24040 0.24303 0.24563 0.24945 Eigenvalues --- 0.25066 0.25091 0.25271 0.25736 0.25886 Eigenvalues --- 0.26704 0.27969 0.31153 0.32995 0.33525 Eigenvalues --- 0.34434 0.34704 0.35019 0.35051 0.35298 Eigenvalues --- 0.35384 0.35403 0.35480 0.35563 0.35695 Eigenvalues --- 0.35905 0.35961 0.36295 0.36854 0.38859 Eigenvalues --- 0.39146 0.39658 0.40464 0.41260 0.41921 Eigenvalues --- 0.42474 0.42650 0.44168 0.44701 0.44953 Eigenvalues --- 0.45422 0.45901 0.46089 0.46123 0.47890 Eigenvalues --- 0.48214 0.49791 0.50422 0.50576 0.50933 Eigenvalues --- 0.52428 0.53027 0.53442 0.54374 0.55247 Eigenvalues --- 0.58740 0.64712 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.10802066D-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: 0.84788 0.15212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000749 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 3.38204 -0.00000 -0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 -0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 -0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 -0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 -0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 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1.78914 A4 1.78529 0.00000 -0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 -0.00000 0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 -0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 -0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 0.00000 2.14137 A15 1.96752 0.00000 -0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90472 A18 1.91766 0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 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-0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-1.454029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178123 5.331331 7.730137 2 9 0 -0.352829 7.444772 1.377620 3 9 0 2.907607 10.175719 4.807863 4 8 0 2.678603 5.922071 5.014926 5 1 0 1.729891 5.728156 4.974040 6 7 0 5.251788 6.053674 1.657564 7 7 0 4.960964 8.133047 2.522912 8 7 0 4.759211 7.181695 3.479118 9 7 0 1.858174 7.717753 8.755144 10 7 0 -0.058499 9.158452 15.995527 11 6 0 5.252189 7.403813 1.456848 12 6 0 4.934373 5.954333 2.939264 13 6 0 4.383985 7.547955 4.830519 14 6 0 2.867216 7.325246 5.116054 15 6 0 1.980874 8.110974 4.082107 16 6 0 1.171941 7.413912 3.174358 17 6 0 0.426762 8.133818 2.247583 18 6 0 0.414284 9.532591 2.229132 19 6 0 1.242958 10.213553 3.107061 20 6 0 2.014220 9.506320 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175595 7.115835 7.593918 23 6 0 1.757081 5.490074 9.365804 24 6 0 1.630340 6.838444 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080200 6.424616 12.164951 27 6 0 0.738650 6.893829 13.426686 28 6 0 0.581020 8.273692 13.639507 29 6 0 0.770186 9.173895 12.576474 30 6 0 1.111178 8.694469 11.319409 31 6 0 0.228217 8.761950 14.939579 32 1 0 5.478900 7.860749 0.503264 33 1 0 4.821133 5.044713 3.509829 34 1 0 1.144102 6.332371 3.136372 35 1 0 -0.281994 10.036574 1.560106 36 1 0 2.512610 8.915722 6.589207 37 1 0 1.614420 4.611562 9.978877 38 1 0 1.200796 5.356505 12.025041 39 1 0 0.594821 6.199623 14.246718 40 1 0 0.648915 10.238593 12.741209 41 1 0 1.257513 9.383467 10.496462 42 1 0 4.635616 8.596739 4.966884 43 1 0 4.951823 6.938787 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844366 5.781458 5.693050 4.232078 4.848581 7 N 6.535213 5.479217 3.689145 4.038282 4.715015 8 N 5.306320 5.533395 3.762736 2.876507 3.677547 9 N 2.616871 7.706550 4.766963 4.229280 4.274542 10 N 9.379019 14.720955 11.618797 11.770279 11.680687 11 C 7.286922 5.605728 4.940631 4.634525 5.252147 12 C 5.562150 5.710924 5.041780 3.065601 3.802653 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872275 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699340 22 C 1.789697 6.718891 4.202479 2.886051 2.998011 23 C 1.696432 8.490210 6.637304 4.468329 4.398297 24 C 2.575641 8.621210 6.095161 4.931406 4.900136 25 C 4.010475 9.852684 7.098529 6.394726 6.340075 26 C 4.697689 10.929813 8.457951 7.343725 7.253714 27 C 6.079815 12.110940 9.474138 8.687085 8.590029 28 C 6.791824 12.325301 9.328914 9.182231 9.104394 29 C 6.343072 11.387070 8.119331 8.449463 8.401855 30 C 5.033085 10.126412 6.915308 7.063251 7.031752 31 C 8.218718 13.638156 10.574949 10.609808 10.524775 32 H 8.337912 5.911565 5.522699 5.652896 6.212154 33 H 4.987851 6.089046 5.627939 2.761432 3.488092 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705294 5.243160 5.129182 38 H 4.404770 10.960939 8.844528 7.186479 7.080585 39 H 6.762144 12.963877 10.500014 9.468112 9.353781 40 H 7.178477 11.744789 8.248856 9.080057 9.046628 41 H 4.991981 9.460709 5.975837 6.636866 6.639397 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884069 6.760033 3.897253 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041233 6.974274 6.044818 0.000000 10 N 15.601794 14.413806 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811542 14.340890 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363409 2.991039 4.691157 12.132016 16 C 4.560270 3.911296 3.607674 5.631022 12.997683 17 C 5.287343 4.542554 4.603622 6.676107 13.794612 18 C 5.985899 4.766270 5.095838 6.925841 13.779590 19 C 5.956203 4.300385 4.657749 6.205510 12.996907 20 C 5.277265 3.567313 3.633362 5.090808 12.186698 21 C 5.813021 4.648915 3.793233 2.386087 9.960233 22 C 6.769893 5.874360 4.859114 1.345923 8.930313 23 C 8.482193 8.004708 6.821103 2.312073 7.791441 24 C 8.896550 8.058389 7.012677 1.343980 6.877137 25 C 10.320433 9.368629 8.378153 2.445863 5.401555 26 C 11.311275 10.533185 9.463192 3.728838 4.841880 27 C 12.632756 11.758227 10.733215 4.873961 3.516092 28 C 13.050345 11.949158 11.040075 5.079093 2.596654 29 C 12.208322 10.941668 10.131292 4.231622 3.518079 30 C 10.838344 9.618441 8.778770 2.843841 4.842468 31 C 14.456242 13.302933 12.424544 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590721 14.022350 34 H 4.374658 4.264646 3.729322 5.830933 13.220849 35 H 6.818778 5.660302 6.103006 7.856578 14.463832 36 H 6.325782 4.810590 4.210311 2.560215 9.754403 37 H 9.195346 8.898968 7.664344 3.347441 7.724826 38 H 11.152630 10.589547 9.435382 4.086547 5.639626 39 H 13.423689 12.658948 11.586536 5.835937 3.498547 40 H 12.710121 11.288963 10.584210 4.868845 3.501103 41 H 10.255139 8.880124 8.145723 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531243 11.807005 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054417 4.761766 3.851978 2.404427 18 C 5.341671 5.808564 5.144368 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618341 4.717092 3.186701 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534053 3.563718 2.581085 3.655275 23 C 8.856058 7.184089 5.630658 4.760318 5.902259 24 C 9.063245 7.617465 5.678460 4.816680 5.815361 25 C 10.428736 9.044110 6.999574 6.188548 7.093471 26 C 11.533768 10.009451 8.122240 7.327449 8.305865 27 C 12.802701 11.334583 9.360045 8.589733 9.505037 28 C 13.076456 11.782457 9.622240 8.875555 9.660743 29 C 12.118895 10.980976 8.700749 7.966988 8.645798 30 C 10.774223 9.609994 7.357408 6.590907 7.312686 31 C 14.452296 13.192352 10.997148 10.272783 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129378 6.765889 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677552 7.898181 6.542055 5.707944 6.866736 38 H 11.501824 9.841154 8.166779 7.374753 8.443093 39 H 13.664623 12.114057 10.239168 9.476276 10.435215 40 H 12.512510 11.523808 9.152556 8.458808 9.015593 41 H 10.079241 9.076866 6.726577 5.981321 6.579243 42 H 3.758137 3.344071 1.087134 2.183160 2.840151 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311265 7.857955 6.714186 24 C 6.612393 7.703783 8.076875 7.457404 6.354252 25 C 7.921755 8.924982 9.178716 8.497311 7.470778 26 C 9.045324 10.084768 10.431848 9.819772 8.784976 27 C 10.274651 11.251987 11.508844 10.852169 9.873010 28 C 10.517022 11.393827 11.480822 10.730035 9.831525 29 C 9.573856 10.386804 10.359672 9.538039 8.681081 30 C 8.245324 9.114866 9.155394 8.352703 7.427915 31 C 11.879740 12.709081 12.735146 11.964336 11.117821 32 H 5.087662 5.351758 5.605712 5.500786 5.184515 33 H 4.363743 5.517819 6.418843 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372274 8.578446 9.258260 8.873677 7.743905 38 H 9.086712 10.193688 10.677926 10.154953 9.078633 39 H 11.153686 12.155188 12.472514 11.858485 10.868300 40 H 9.988844 10.704935 10.538370 9.652478 8.885886 41 H 7.582854 8.384258 8.311559 7.435893 6.550053 42 H 4.075448 5.032232 5.117690 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900336 10.063749 11.410333 33 H 4.675927 5.288497 6.624138 7.230813 8.677652 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139842 9.260530 8.993826 10.036144 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229898 4.866243 2.720079 2.752467 2.169807 39 H 8.181692 6.899133 5.067309 4.662575 3.411030 40 H 6.974076 6.211036 5.930415 4.636519 3.411703 41 H 4.497027 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912725 7.107881 43 H 2.760520 3.459564 5.192573 5.362196 6.677267 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546155 13.799267 14.025713 13.025312 11.694489 33 H 9.529421 10.882553 11.446189 10.754737 9.384776 34 H 9.029277 10.313593 10.695870 9.865577 8.517200 35 H 11.285591 12.318048 12.237830 11.100075 9.949179 36 H 6.272666 7.347524 7.338254 6.240998 4.938398 37 H 2.889892 4.226476 5.280087 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316927 9.468606 9.579065 8.554561 7.265383 43 H 7.692853 8.944033 9.302264 8.487177 7.160035 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866698 4.171588 0.000000 34 H 12.085421 5.297138 3.913833 0.000000 35 H 13.449732 6.248122 7.400135 4.270771 0.000000 36 H 8.658569 6.852047 5.458622 4.524223 5.861568 37 H 6.614819 10.736790 7.233202 7.071227 10.193275 38 H 4.586665 12.542916 9.258125 8.942257 11.559264 39 H 2.679547 14.679785 11.596392 11.124707 13.283114 40 H 2.681472 13.369750 11.384295 10.380591 11.221607 41 H 4.602936 10.954578 8.963103 7.968248 9.091485 42 H 10.904453 4.601817 3.843737 4.546297 6.153223 43 H 10.678941 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628512 2.216486 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562810 6.342409 4.965103 4.310772 0.000000 41 H 4.130460 4.813143 4.307689 4.963913 2.478008 42 H 2.690880 7.080207 8.492036 10.401418 8.889859 43 H 3.311284 6.023463 7.659307 9.766488 9.016677 41 42 43 41 H 0.000000 42 H 6.527385 0.000000 43 H 6.649659 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860291633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000503 -0.000000113 -0.000000266 2 9 -0.000000647 0.000001304 0.000000278 3 9 0.000000389 0.000000008 0.000000163 4 8 -0.000000643 0.000000050 -0.000000256 5 1 -0.000000708 0.000000342 -0.000000163 6 7 -0.000001004 -0.000000238 -0.000000466 7 7 -0.000000347 -0.000000202 -0.000000270 8 7 -0.000000499 -0.000000326 -0.000000346 9 7 0.000000243 -0.000000154 0.000000038 10 7 0.000001434 -0.000000444 0.000000446 11 6 -0.000000670 -0.000000159 -0.000000371 12 6 -0.000000873 -0.000000305 -0.000000517 13 6 -0.000000246 -0.000000346 -0.000000257 14 6 -0.000000254 0.000000014 -0.000000056 15 6 -0.000000170 0.000000430 0.000000084 16 6 -0.000000501 0.000000684 0.000000060 17 6 -0.000000422 0.000000895 0.000000237 18 6 -0.000000030 0.000000971 0.000000396 19 6 0.000000318 0.000000732 0.000000474 20 6 0.000000223 0.000000401 0.000000260 21 6 0.000000010 -0.000000040 -0.000000014 22 6 -0.000000047 -0.000000049 -0.000000048 23 6 -0.000000272 -0.000000146 -0.000000184 24 6 0.000000128 -0.000000195 -0.000000021 25 6 0.000000404 -0.000000249 0.000000068 26 6 0.000000292 -0.000000305 -0.000000005 27 6 0.000000563 -0.000000352 0.000000079 28 6 0.000000940 -0.000000335 0.000000255 29 6 0.000001046 -0.000000295 0.000000345 30 6 0.000000773 -0.000000220 0.000000266 31 6 0.000001227 -0.000000423 0.000000310 32 1 -0.000000651 -0.000000136 -0.000000353 33 1 -0.000001053 -0.000000296 -0.000000596 34 1 -0.000000755 0.000000687 -0.000000029 35 1 0.000000021 0.000001266 0.000000540 36 1 0.000000313 -0.000000060 0.000000107 37 1 -0.000000437 -0.000000204 -0.000000278 38 1 -0.000000001 -0.000000329 -0.000000143 39 1 0.000000472 -0.000000422 0.000000021 40 1 0.000001349 -0.000000275 0.000000469 41 1 0.000000870 -0.000000169 0.000000301 42 1 0.000000044 -0.000000422 -0.000000167 43 1 -0.000000328 -0.000000572 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 0.000000016 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 21 22 37 DE= -8.19D-12 DEPred=-1.45D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00327 0.00480 0.00590 0.00858 Eigenvalues --- 0.01210 0.01474 0.01498 0.01619 0.01734 Eigenvalues --- 0.01757 0.01776 0.01948 0.02011 0.02015 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02140 0.02159 0.02166 0.02240 Eigenvalues --- 0.02269 0.02318 0.02350 0.02419 0.02444 Eigenvalues --- 0.02494 0.04053 0.04689 0.04822 0.05462 Eigenvalues --- 0.05782 0.06411 0.06483 0.07255 0.07597 Eigenvalues --- 0.07814 0.08209 0.09454 0.12112 0.12896 Eigenvalues --- 0.14899 0.15393 0.15793 0.15939 0.15982 Eigenvalues --- 0.15996 0.16004 0.16006 0.16026 0.16113 Eigenvalues --- 0.16198 0.17486 0.19131 0.19753 0.22035 Eigenvalues --- 0.22701 0.22904 0.23104 0.23316 0.23809 Eigenvalues --- 0.23937 0.24043 0.24290 0.24569 0.24945 Eigenvalues --- 0.25068 0.25090 0.25264 0.25742 0.25908 Eigenvalues --- 0.26666 0.27988 0.31155 0.33004 0.33423 Eigenvalues --- 0.34436 0.34697 0.35018 0.35042 0.35296 Eigenvalues --- 0.35384 0.35404 0.35480 0.35565 0.35694 Eigenvalues --- 0.35900 0.35961 0.36283 0.36865 0.38817 Eigenvalues --- 0.39151 0.39679 0.40475 0.41244 0.41918 Eigenvalues --- 0.42466 0.42560 0.44158 0.44696 0.44940 Eigenvalues --- 0.45424 0.45899 0.46095 0.46123 0.47851 Eigenvalues --- 0.48148 0.49701 0.50421 0.50589 0.50934 Eigenvalues --- 0.52435 0.53033 0.53394 0.54366 0.55276 Eigenvalues --- 0.58690 0.64612 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.93864489D-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= 6.18792739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004220 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 -0.00000 0.00000 -0.00000 -0.00000 1.11045 D35 -0.95236 -0.00000 0.00000 -0.00000 -0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13387 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09449 0.00000 0.00000 0.00007 0.00007 -3.09443 D80 0.04731 0.00000 0.00000 0.00007 0.00007 0.04737 D81 0.05645 0.00000 0.00000 0.00007 0.00007 0.05652 D82 -3.08493 0.00000 0.00000 0.00007 0.00007 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.205168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331332 7.730132 2 9 0 -0.352820 7.444803 1.377605 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678583 5.922072 5.014923 5 1 0 1.729870 5.728165 4.974033 6 7 0 5.251783 6.053656 1.657571 7 7 0 4.960973 8.133030 2.522919 8 7 0 4.759208 7.181680 3.479124 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058486 9.158445 15.995534 11 6 0 5.252196 7.403795 1.456856 12 6 0 4.934362 5.954316 2.939271 13 6 0 4.383980 7.547942 4.830524 14 6 0 2.867207 7.325246 5.116054 15 6 0 1.980876 8.110982 4.082103 16 6 0 1.171941 7.413928 3.174350 17 6 0 0.426773 8.133841 2.247572 18 6 0 0.414308 9.532614 2.229123 19 6 0 1.242984 10.213568 3.107055 20 6 0 2.014235 9.506328 3.991424 21 6 0 2.512151 7.838986 6.463633 22 6 0 2.175583 7.115836 7.593916 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080274 6.424620 12.164968 27 6 0 0.738728 6.893831 13.426705 28 6 0 0.581026 8.273689 13.639511 29 6 0 0.770117 9.173888 12.576461 30 6 0 1.111105 8.694464 11.319395 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860729 0.503273 33 1 0 4.821113 5.044697 3.509834 34 1 0 1.144093 6.332387 3.136362 35 1 0 -0.281962 10.036605 1.560093 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614390 4.611565 9.978872 38 1 0 1.200932 5.356515 12.025070 39 1 0 0.594959 6.199629 14.246750 40 1 0 0.648789 10.238581 12.741185 41 1 0 1.257383 9.383458 10.496435 42 1 0 4.635619 8.596724 4.966891 43 1 0 4.951810 6.938769 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781457 5.693052 4.232078 4.848581 7 N 6.535210 5.479215 3.689146 4.038282 4.715015 8 N 5.306316 5.533394 3.762737 2.876507 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274544 10 N 9.379017 14.720973 11.618802 11.770279 11.680690 11 C 7.286918 5.605727 4.940632 4.634525 5.252147 12 C 5.562145 5.710924 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381706 3.644191 5.091527 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699341 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637305 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900140 25 C 4.010474 9.852698 7.098531 6.394725 6.340078 26 C 4.697688 10.929856 8.457949 7.343725 7.253728 27 C 6.079814 12.110981 9.474138 8.687084 8.590041 28 C 6.791822 12.325318 9.328919 9.182230 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401848 30 C 5.033084 10.126397 6.915316 7.063250 7.031743 31 C 8.218716 13.638173 10.574954 10.609808 10.524778 32 H 8.337909 5.911563 5.522701 5.652896 6.212154 33 H 4.987845 6.089047 5.627940 2.761433 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267090 7.705295 5.243160 5.129185 38 H 4.404767 10.961004 8.844521 7.186478 7.080608 39 H 6.762142 12.963936 10.500011 9.468112 9.353800 40 H 7.178476 11.744759 8.248869 9.080057 9.046614 41 H 4.991981 9.460666 5.975850 6.636865 6.639378 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601790 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363408 2.991039 4.691160 12.132024 16 C 4.560270 3.911295 3.607673 5.631028 12.997694 17 C 5.287343 4.542553 4.603621 6.676115 13.794628 18 C 5.985899 4.766268 5.095837 6.925849 13.779609 19 C 5.956203 4.300383 4.657748 6.205516 12.996922 20 C 5.277266 3.567312 3.633362 5.090812 12.186708 21 C 5.813021 4.648915 3.793232 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930314 23 C 8.482187 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058385 7.012672 1.343980 6.877137 25 C 10.320428 9.368625 8.378148 2.445863 5.401555 26 C 11.311255 10.533167 9.463170 3.728837 4.841880 27 C 12.632738 11.758210 10.733196 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208331 10.941680 10.131303 4.231625 3.518079 30 C 10.838354 9.618454 8.778782 2.843844 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374657 4.264645 3.729321 5.830939 13.220858 35 H 6.818776 5.660300 6.103005 7.856588 14.463854 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195341 8.898964 7.664339 3.347441 7.724820 38 H 11.152597 10.589514 9.435345 4.086543 5.639627 39 H 13.423663 12.658922 11.586508 5.835936 3.498547 40 H 12.710139 11.288987 10.584232 4.868848 3.501103 41 H 10.255161 8.880152 8.145751 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427004 4.042467 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761766 3.851978 2.404427 18 C 5.341669 5.808564 5.144367 4.384468 2.812243 19 C 5.166408 5.638764 4.465621 3.875124 2.432298 20 C 4.618341 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760317 5.902262 24 C 9.063241 7.617459 5.678454 4.816679 5.815365 25 C 10.428732 9.044104 6.999569 6.188548 7.093477 26 C 11.533750 10.009429 8.122216 7.327446 8.305878 27 C 12.802685 11.334563 9.360024 8.589731 9.505050 28 C 13.076453 11.782451 9.622235 8.875556 9.660750 29 C 12.118906 10.980985 8.700761 7.966991 8.645798 30 C 10.774234 9.610004 7.357422 6.590910 7.312683 31 C 14.452294 13.192347 10.997144 10.272784 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542050 5.707943 6.866740 38 H 11.501792 9.841118 8.166739 7.374746 8.443111 39 H 13.664598 12.114028 10.239137 9.476272 10.435232 40 H 12.512531 11.523826 9.152581 8.458814 9.015588 41 H 10.079265 9.076889 6.726609 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541884 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703793 8.076886 7.457412 6.354257 25 C 7.921764 8.924994 9.178729 8.497322 7.470784 26 C 9.045350 10.084803 10.431882 9.819796 8.784989 27 C 10.274676 11.252021 11.508879 10.852194 9.873023 28 C 10.517032 11.393842 11.480838 10.730048 9.831534 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114855 9.155385 8.352699 7.427915 31 C 11.879751 12.709096 12.735164 11.964351 11.117830 32 H 5.087662 5.351757 5.605711 5.500786 5.184515 33 H 4.363743 5.517820 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372280 8.578454 9.258269 8.873683 7.743908 38 H 9.086750 10.193740 10.677976 10.154985 9.078649 39 H 11.153720 12.155235 12.472562 11.858518 10.868317 40 H 9.988828 10.704912 10.538350 9.652468 8.885885 41 H 7.582828 8.384223 8.311527 7.435874 6.550045 42 H 4.075448 5.032231 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063745 11.410330 33 H 4.675926 5.288494 6.624131 7.230806 8.677645 34 H 3.900276 4.641933 6.315942 6.646486 8.020029 35 H 6.056509 7.139848 9.260541 8.993839 10.036160 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720079 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974082 6.211039 5.930412 4.636519 3.411703 41 H 4.497035 3.796027 4.084905 2.679513 2.152736 42 H 2.706200 3.891795 6.106370 5.912718 7.107875 43 H 2.760519 3.459560 5.192564 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546138 13.799252 14.025711 13.025323 11.694501 33 H 9.529397 10.882532 11.446181 10.754744 9.384785 34 H 9.029303 10.313617 10.695879 9.865569 8.517190 35 H 11.285633 12.318090 12.237850 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226473 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316900 9.468583 9.579061 8.554577 7.265401 43 H 7.692817 8.944001 9.302255 8.487192 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085430 5.297137 3.913834 0.000000 35 H 13.449753 6.248119 7.400135 4.270772 0.000000 36 H 8.658571 6.852048 5.458623 4.524223 5.861569 37 H 6.614814 10.736787 7.233196 7.071234 10.193285 38 H 4.586665 12.542887 9.258087 8.942297 11.559324 39 H 2.679547 14.679762 11.596361 11.124742 13.283172 40 H 2.681472 13.369771 11.384311 10.380573 11.221583 41 H 4.602936 10.954602 8.963125 7.968221 9.091446 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690880 7.080203 8.491991 10.401383 8.889890 43 H 3.311284 6.023455 7.659247 9.766442 9.016708 41 42 43 41 H 0.000000 42 H 6.527426 0.000000 43 H 6.649702 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859210407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000059 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3230. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3398 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3230. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000534 -0.000000127 -0.000000234 2 9 -0.000000650 0.000001301 0.000000281 3 9 0.000000469 0.000000049 0.000000241 4 8 -0.000000643 0.000000042 -0.000000285 5 1 -0.000000709 0.000000337 -0.000000157 6 7 -0.000000971 -0.000000220 -0.000000522 7 7 -0.000000325 -0.000000237 -0.000000275 8 7 -0.000000495 -0.000000288 -0.000000318 9 7 0.000000238 -0.000000141 0.000000027 10 7 0.000001436 -0.000000454 0.000000421 11 6 -0.000000703 -0.000000184 -0.000000354 12 6 -0.000000877 -0.000000273 -0.000000550 13 6 -0.000000287 -0.000000355 -0.000000267 14 6 -0.000000267 0.000000117 -0.000000156 15 6 -0.000000154 0.000000279 0.000000133 16 6 -0.000000448 0.000000724 0.000000102 17 6 -0.000000399 0.000000998 0.000000224 18 6 -0.000000006 0.000000996 0.000000448 19 6 0.000000241 0.000000661 0.000000388 20 6 0.000000130 0.000000374 0.000000186 21 6 0.000000012 -0.000000040 -0.000000034 22 6 -0.000000040 -0.000000051 -0.000000002 23 6 -0.000000234 -0.000000151 -0.000000214 24 6 0.000000103 -0.000000211 0.000000016 25 6 0.000000394 -0.000000239 0.000000064 26 6 0.000000301 -0.000000311 -0.000000054 27 6 0.000000542 -0.000000390 0.000000093 28 6 0.000000937 -0.000000365 0.000000258 29 6 0.000001070 -0.000000249 0.000000316 30 6 0.000000803 -0.000000254 0.000000224 31 6 0.000001213 -0.000000388 0.000000410 32 1 -0.000000654 -0.000000147 -0.000000338 33 1 -0.000001058 -0.000000315 -0.000000572 34 1 -0.000000760 0.000000691 -0.000000012 35 1 0.000000038 0.000001238 0.000000563 36 1 0.000000304 -0.000000038 0.000000111 37 1 -0.000000429 -0.000000206 -0.000000287 38 1 -0.000000023 -0.000000324 -0.000000135 39 1 0.000000461 -0.000000423 0.000000023 40 1 0.000001358 -0.000000260 0.000000479 41 1 0.000000881 -0.000000169 0.000000310 42 1 0.000000058 -0.000000422 -0.000000168 43 1 -0.000000327 -0.000000575 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000486 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 0.000000016 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 21 22 38 DE= -1.36D-12 DEPred=-6.21D-12 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00330 0.00485 0.00588 0.00859 Eigenvalues --- 0.01219 0.01474 0.01498 0.01619 0.01734 Eigenvalues --- 0.01757 0.01773 0.01948 0.02015 0.02017 Eigenvalues --- 0.02020 0.02081 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02139 0.02159 0.02166 0.02238 Eigenvalues --- 0.02257 0.02318 0.02355 0.02421 0.02445 Eigenvalues --- 0.02496 0.04068 0.04695 0.04826 0.05463 Eigenvalues --- 0.05780 0.06413 0.06512 0.07267 0.07619 Eigenvalues --- 0.07825 0.08209 0.09458 0.12177 0.12922 Eigenvalues --- 0.14935 0.15435 0.15807 0.15939 0.15984 Eigenvalues --- 0.15996 0.16005 0.16006 0.16027 0.16112 Eigenvalues --- 0.16206 0.17495 0.19250 0.19782 0.22036 Eigenvalues --- 0.22699 0.22921 0.23115 0.23303 0.23808 Eigenvalues --- 0.23945 0.24044 0.24306 0.24565 0.24946 Eigenvalues --- 0.25067 0.25093 0.25276 0.25742 0.25911 Eigenvalues --- 0.26692 0.27996 0.31169 0.33014 0.33465 Eigenvalues --- 0.34437 0.34697 0.35019 0.35051 0.35298 Eigenvalues --- 0.35385 0.35404 0.35482 0.35566 0.35697 Eigenvalues --- 0.35902 0.35962 0.36300 0.36875 0.38858 Eigenvalues --- 0.39163 0.39673 0.40452 0.41259 0.41921 Eigenvalues --- 0.42480 0.42548 0.44167 0.44719 0.44943 Eigenvalues --- 0.45421 0.45904 0.46089 0.46123 0.47927 Eigenvalues --- 0.48167 0.49755 0.50424 0.50603 0.50932 Eigenvalues --- 0.52447 0.53047 0.53415 0.54367 0.55282 Eigenvalues --- 0.58724 0.64689 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.83435453D-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: 0.51145 0.48855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002035 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 -0.00000 0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 -0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 -0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 -0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 -0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 -0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 -0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 -0.00000 0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 -0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 -0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 -0.00000 0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 -0.00003 -0.00000 -0.00003 -3.09446 D80 0.04737 -0.00000 -0.00003 -0.00000 -0.00003 0.04734 D81 0.05652 -0.00000 -0.00003 -0.00000 -0.00003 0.05649 D82 -3.08486 -0.00000 -0.00003 -0.00000 -0.00003 -3.08490 D83 -3.13938 0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 -0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 -0.00000 -0.00000 -0.00000 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.494711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178111 5.331332 7.730135 2 9 0 -0.352825 7.444789 1.377613 3 9 0 2.907616 10.175719 4.807864 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974036 6 7 0 5.251786 6.053663 1.657569 7 7 0 4.960968 8.133037 2.522915 8 7 0 4.759209 7.181687 3.479121 9 7 0 1.858171 7.717754 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403802 1.456852 12 6 0 4.934368 5.954323 2.939269 13 6 0 4.383983 7.547949 4.830522 14 6 0 2.867211 7.325246 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171941 7.413921 3.174354 17 6 0 0.426767 8.133830 2.247577 18 6 0 0.414296 9.532603 2.229128 19 6 0 1.242971 10.213562 3.107058 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512155 7.838987 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757073 5.490075 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080238 6.424618 12.164960 27 6 0 0.738690 6.893830 13.426696 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770150 9.173891 12.576467 30 6 0 1.111140 8.694467 11.319401 31 6 0 0.228221 8.761946 14.939581 32 1 0 5.478907 7.860736 0.503268 33 1 0 4.821123 5.044704 3.509833 34 1 0 1.144097 6.332380 3.136367 35 1 0 -0.281978 10.036591 1.560100 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614406 4.611564 9.978874 38 1 0 1.200867 5.356510 12.025056 39 1 0 0.594892 6.199626 14.246734 40 1 0 0.648849 10.238586 12.741196 41 1 0 1.257446 9.383462 10.496448 42 1 0 4.635618 8.596732 4.966887 43 1 0 4.951816 6.938779 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781460 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274542 10 N 9.379018 14.720963 11.618800 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252147 12 C 5.562146 5.710925 5.041781 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490215 6.637305 4.468329 4.398299 24 C 2.575641 8.621215 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098531 6.394726 6.340076 26 C 4.697688 10.929835 8.457950 7.343725 7.253721 27 C 6.079814 12.110961 9.474138 8.687085 8.590035 28 C 6.791823 12.325309 9.328917 9.182231 9.104395 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915313 7.063251 7.031747 31 C 8.218717 13.638164 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212154 33 H 4.987847 6.089049 5.627940 2.761432 3.488092 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267085 7.705294 5.243160 5.129184 38 H 4.404769 10.960972 8.844525 7.186479 7.080597 39 H 6.762143 12.963907 10.500013 9.468113 9.353790 40 H 7.178476 11.744773 8.248863 9.080057 9.046620 41 H 4.991981 9.460686 5.975844 6.636865 6.639386 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691158 12.132020 16 C 4.560272 3.911296 3.607674 5.631024 12.997688 17 C 5.287345 4.542554 4.603622 6.676111 13.794619 18 C 5.985901 4.766270 5.095838 6.925845 13.779599 19 C 5.956205 4.300385 4.657749 6.205513 12.996914 20 C 5.277267 3.567313 3.633363 5.090810 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482188 8.004705 6.821099 2.312073 7.791440 24 C 8.896547 8.058387 7.012674 1.343980 6.877137 25 C 10.320430 9.368627 8.378150 2.445863 5.401555 26 C 11.311264 10.533176 9.463181 3.728838 4.841880 27 C 12.632746 11.758219 10.733205 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596655 29 C 12.208326 10.941675 10.131297 4.231624 3.518079 30 C 10.838349 9.618449 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022345 34 H 4.374659 4.264645 3.729322 5.830936 13.220853 35 H 6.818780 5.660302 6.103006 7.856583 14.463842 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898965 7.664341 3.347441 7.724823 38 H 11.152612 10.589530 9.435363 4.086545 5.639627 39 H 13.423675 12.658935 11.586521 5.835936 3.498547 40 H 12.710130 11.288976 10.584221 4.868847 3.501103 41 H 10.255150 8.880139 8.145738 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.807000 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563716 2.581085 3.655276 23 C 8.856055 7.184084 5.630655 4.760318 5.902261 24 C 9.063243 7.617461 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999572 6.188548 7.093474 26 C 11.533758 10.009439 8.122228 7.327447 8.305871 27 C 12.802693 11.334572 9.360034 8.589732 9.505043 28 C 13.076454 11.782453 9.622237 8.875556 9.660746 29 C 12.118901 10.980980 8.700755 7.966990 8.645798 30 C 10.774229 9.609999 7.357415 6.590908 7.312684 31 C 14.452295 13.192349 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765891 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542052 5.707944 6.866738 38 H 11.501807 9.841135 8.166759 7.374750 8.443102 39 H 13.664610 12.114041 10.239152 9.476274 10.435224 40 H 12.512522 11.523817 9.152569 8.458811 9.015590 41 H 10.079254 9.076878 6.726593 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509807 7.708974 8.311270 7.857958 6.714188 24 C 6.612397 7.703788 8.076880 7.457408 6.354255 25 C 7.921760 8.924988 9.178722 8.497316 7.470781 26 C 9.045337 10.084786 10.431865 9.819784 8.784983 27 C 10.274664 11.252004 11.508861 10.852181 9.873017 28 C 10.517026 11.393834 11.480830 10.730041 9.831530 29 C 9.573853 10.386799 10.359669 9.538039 8.681082 30 C 8.245319 9.114860 9.155389 8.352701 7.427915 31 C 11.879745 12.709088 12.735155 11.964343 11.117825 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873680 7.743907 38 H 9.086732 10.193715 10.677952 10.154969 9.078642 39 H 11.153703 12.155212 12.472538 11.858502 10.868309 40 H 9.988835 10.704922 10.538359 9.652472 8.885885 41 H 7.582840 8.384240 8.311542 7.435883 6.550048 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288495 6.624133 7.230808 8.677647 34 H 3.900275 4.641931 6.315938 6.646482 8.020025 35 H 6.056507 7.139845 9.260536 8.993832 10.036152 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411030 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192568 5.362191 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546146 13.799259 14.025713 13.025318 11.694496 33 H 9.529407 10.882541 11.446184 10.754739 9.384780 34 H 9.029290 10.313605 10.695874 9.865572 8.517194 35 H 11.285612 12.318069 12.237839 11.100071 9.949173 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889891 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316914 9.468595 9.579064 8.554570 7.265393 43 H 7.692834 8.944016 9.302259 8.487184 7.160044 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085425 5.297138 3.913835 0.000000 35 H 13.449741 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852048 5.458623 4.524223 5.861568 37 H 6.614817 10.736787 7.233197 7.071231 10.193280 38 H 4.586665 12.542901 9.258104 8.942277 11.559294 39 H 2.679547 14.679773 11.596375 11.124725 13.283143 40 H 2.681472 13.369761 11.384302 10.380581 11.221593 41 H 4.602936 10.954591 8.963113 7.968233 9.091464 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678936 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342405 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492014 10.401401 8.889876 43 H 3.311284 6.023458 7.659276 9.766464 9.016693 41 42 43 41 H 0.000000 42 H 6.527407 0.000000 43 H 6.649681 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859481844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2373 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000497 -0.000000103 -0.000000268 2 9 -0.000000658 0.000001297 0.000000275 3 9 0.000000421 0.000000029 0.000000193 4 8 -0.000000658 0.000000072 -0.000000248 5 1 -0.000000700 0.000000338 -0.000000162 6 7 -0.000000996 -0.000000227 -0.000000524 7 7 -0.000000351 -0.000000239 -0.000000251 8 7 -0.000000497 -0.000000298 -0.000000335 9 7 0.000000250 -0.000000139 0.000000037 10 7 0.000001438 -0.000000448 0.000000441 11 6 -0.000000666 -0.000000176 -0.000000372 12 6 -0.000000881 -0.000000265 -0.000000497 13 6 -0.000000237 -0.000000349 -0.000000260 14 6 -0.000000268 0.000000013 -0.000000094 15 6 -0.000000195 0.000000379 0.000000068 16 6 -0.000000477 0.000000698 0.000000080 17 6 -0.000000382 0.000000962 0.000000263 18 6 -0.000000027 0.000000961 0.000000409 19 6 0.000000271 0.000000711 0.000000413 20 6 0.000000200 0.000000372 0.000000263 21 6 0.000000010 -0.000000038 -0.000000001 22 6 -0.000000046 -0.000000061 -0.000000061 23 6 -0.000000278 -0.000000171 -0.000000190 24 6 0.000000121 -0.000000172 -0.000000025 25 6 0.000000403 -0.000000245 0.000000071 26 6 0.000000293 -0.000000311 0.000000002 27 6 0.000000558 -0.000000344 0.000000086 28 6 0.000000940 -0.000000344 0.000000259 29 6 0.000001047 -0.000000296 0.000000354 30 6 0.000000779 -0.000000214 0.000000257 31 6 0.000001227 -0.000000422 0.000000310 32 1 -0.000000652 -0.000000141 -0.000000347 33 1 -0.000001052 -0.000000309 -0.000000591 34 1 -0.000000755 0.000000698 -0.000000026 35 1 0.000000034 0.000001257 0.000000550 36 1 0.000000313 -0.000000061 0.000000110 37 1 -0.000000433 -0.000000213 -0.000000271 38 1 -0.000000003 -0.000000333 -0.000000146 39 1 0.000000471 -0.000000422 0.000000016 40 1 0.000001352 -0.000000273 0.000000468 41 1 0.000000873 -0.000000171 0.000000303 42 1 0.000000044 -0.000000428 -0.000000165 43 1 -0.000000329 -0.000000571 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000009 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 21 22 39 DE= -5.91D-12 DEPred=-4.49D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00321 0.00481 0.00586 0.00855 Eigenvalues --- 0.01214 0.01473 0.01500 0.01618 0.01734 Eigenvalues --- 0.01757 0.01778 0.01948 0.02014 0.02016 Eigenvalues --- 0.02020 0.02072 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02141 0.02159 0.02166 0.02240 Eigenvalues --- 0.02270 0.02319 0.02354 0.02420 0.02445 Eigenvalues --- 0.02496 0.04076 0.04686 0.04824 0.05462 Eigenvalues --- 0.05781 0.06410 0.06489 0.07242 0.07589 Eigenvalues --- 0.07813 0.08209 0.09457 0.12133 0.12895 Eigenvalues --- 0.14861 0.15406 0.15798 0.15937 0.15983 Eigenvalues --- 0.15996 0.16005 0.16006 0.16027 0.16111 Eigenvalues --- 0.16203 0.17494 0.19135 0.19758 0.22034 Eigenvalues --- 0.22696 0.22912 0.23110 0.23294 0.23808 Eigenvalues --- 0.23943 0.24044 0.24298 0.24573 0.24945 Eigenvalues --- 0.25070 0.25091 0.25267 0.25747 0.25928 Eigenvalues --- 0.26667 0.28009 0.31162 0.33030 0.33442 Eigenvalues --- 0.34438 0.34702 0.35020 0.35048 0.35298 Eigenvalues --- 0.35385 0.35405 0.35482 0.35566 0.35701 Eigenvalues --- 0.35899 0.35963 0.36294 0.36879 0.38821 Eigenvalues --- 0.39167 0.39675 0.40479 0.41238 0.41919 Eigenvalues --- 0.42446 0.42545 0.44165 0.44718 0.44939 Eigenvalues --- 0.45420 0.45906 0.46091 0.46125 0.47873 Eigenvalues --- 0.48118 0.49684 0.50421 0.50597 0.50940 Eigenvalues --- 0.52455 0.53045 0.53425 0.54361 0.55308 Eigenvalues --- 0.58699 0.64643 1.25672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.61571705D-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= 6.36569947D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05649 0.00000 0.00000 0.00005 0.00005 0.05654 D82 -3.08490 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.914149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331333 7.730131 2 9 0 -0.352817 7.444809 1.377600 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922072 5.014923 5 1 0 1.729865 5.728167 4.974032 6 7 0 5.251782 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522922 8 7 0 4.759207 7.181677 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995536 11 6 0 5.252199 7.403791 1.456859 12 6 0 4.934359 5.954313 2.939273 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980877 8.110984 4.082102 16 6 0 1.171942 7.413931 3.174348 17 6 0 0.426776 8.133846 2.247568 18 6 0 0.414313 9.532619 2.229119 19 6 0 1.242988 10.213572 3.107053 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463633 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080289 6.424621 12.164972 27 6 0 0.738744 6.893831 13.426709 28 6 0 0.581028 8.273688 13.639512 29 6 0 0.770103 9.173887 12.576459 30 6 0 1.111091 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478919 7.860725 0.503276 33 1 0 4.821107 5.044694 3.509836 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281955 10.036611 1.560088 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614386 4.611565 9.978871 38 1 0 1.200959 5.356516 12.025076 39 1 0 0.594987 6.199629 14.246756 40 1 0 0.648765 10.238578 12.741181 41 1 0 1.257358 9.383457 10.496430 42 1 0 4.635619 8.596721 4.966893 43 1 0 4.951807 6.938766 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781456 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306314 5.533393 3.762737 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274544 10 N 9.379017 14.720979 11.618803 11.770279 11.680690 11 C 7.286916 5.605726 4.940633 4.634525 5.252148 12 C 5.562143 5.710922 5.041781 3.065601 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401538 1.356238 4.108405 4.197714 3.862503 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699341 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900140 25 C 4.010474 9.852702 7.098531 6.394725 6.340079 26 C 4.697687 10.929866 8.457949 7.343725 7.253731 27 C 6.079813 12.110991 9.474138 8.687084 8.590044 28 C 6.791822 12.325323 9.328919 9.182230 9.104397 29 C 6.343071 11.387058 8.119341 8.449462 8.401847 30 C 5.033084 10.126396 6.915318 7.063250 7.031742 31 C 8.218716 13.638178 10.574955 10.609808 10.524779 32 H 8.337908 5.911563 5.522702 5.652896 6.212155 33 H 4.987843 6.089045 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961018 8.844520 7.186477 7.080613 39 H 6.762142 12.963949 10.500011 9.468112 9.353804 40 H 7.178476 11.744755 8.248871 9.080057 9.046612 41 H 4.991981 9.460659 5.975853 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691162 12.132026 16 C 4.560270 3.911295 3.607673 5.631029 12.997697 17 C 5.287342 4.542553 4.603620 6.676117 13.794632 18 C 5.985899 4.766268 5.095836 6.925852 13.779614 19 C 5.956203 4.300384 4.657748 6.205518 12.996926 20 C 5.277266 3.567313 3.633362 5.090814 12.186710 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463165 3.728837 4.841880 27 C 12.632734 11.758207 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022340 34 H 4.374657 4.264645 3.729320 5.830940 13.220861 35 H 6.818776 5.660300 6.103004 7.856590 14.463860 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898963 7.664337 3.347441 7.724820 38 H 11.152590 10.589507 9.435338 4.086543 5.639627 39 H 13.423657 12.658917 11.586501 5.835935 3.498547 40 H 12.710142 11.288991 10.584236 4.868849 3.501102 41 H 10.255165 8.880157 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427004 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054416 4.761765 3.851978 2.404427 18 C 5.341669 5.808563 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009424 8.122211 7.327445 8.305881 27 C 12.802682 11.334558 9.360019 8.589730 9.505053 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980986 8.700763 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565650 3.814172 3.852872 2.806077 2.181292 35 H 6.129376 6.765887 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501786 9.841110 8.166731 7.374745 8.443115 39 H 13.664593 12.114021 10.239130 9.476272 10.435236 40 H 12.512535 11.523829 9.152585 8.458815 9.015587 41 H 10.079270 9.076893 6.726615 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141981 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045356 10.084811 10.431890 9.819802 8.784992 27 C 10.274682 11.252029 11.508887 10.852199 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831536 29 C 9.573851 10.386797 10.359668 9.538040 8.681084 30 C 8.245315 9.114854 9.155384 8.352700 7.427915 31 C 11.879754 12.709101 12.735169 11.964355 11.117833 32 H 5.087662 5.351757 5.605711 5.500787 5.184516 33 H 4.363742 5.517819 6.418842 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927052 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743909 38 H 9.086759 10.193751 10.677987 10.154992 9.078653 39 H 11.153728 12.155246 12.472572 11.858525 10.868321 40 H 9.988826 10.704909 10.538348 9.652468 8.885885 41 H 7.582824 8.384218 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230803 8.677643 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993842 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229890 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446179 10.754744 9.384786 34 H 9.029309 10.313623 10.695881 9.865569 8.517188 35 H 11.285643 12.318100 12.237855 11.100069 9.949168 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316895 9.468578 9.579060 8.554580 7.265404 43 H 7.692809 8.943994 9.302252 8.487194 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085432 5.297137 3.913832 0.000000 35 H 13.449759 6.248120 7.400134 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861570 37 H 6.614813 10.736785 7.233193 7.071236 10.193288 38 H 4.586666 12.542881 9.258078 8.942306 11.559337 39 H 2.679547 14.679757 11.596354 11.124750 13.283185 40 H 2.681472 13.369775 11.384314 10.380570 11.221580 41 H 4.602936 10.954607 8.963128 7.968216 9.091441 42 H 10.904448 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666472 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080201 8.491982 10.401376 8.889896 43 H 3.311284 6.023452 7.659234 9.766432 9.016713 41 42 43 41 H 0.000000 42 H 6.527433 0.000000 43 H 6.649710 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858923724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000040 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. 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 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000527 -0.000000117 -0.000000243 2 9 -0.000000657 0.000001295 0.000000272 3 9 0.000000466 0.000000051 0.000000240 4 8 -0.000000643 0.000000055 -0.000000282 5 1 -0.000000709 0.000000334 -0.000000155 6 7 -0.000000979 -0.000000224 -0.000000513 7 7 -0.000000333 -0.000000232 -0.000000268 8 7 -0.000000491 -0.000000290 -0.000000346 9 7 0.000000237 -0.000000143 0.000000023 10 7 0.000001435 -0.000000452 0.000000424 11 6 -0.000000697 -0.000000174 -0.000000351 12 6 -0.000000877 -0.000000284 -0.000000528 13 6 -0.000000281 -0.000000354 -0.000000269 14 6 -0.000000258 0.000000093 -0.000000145 15 6 -0.000000153 0.000000309 0.000000130 16 6 -0.000000454 0.000000701 0.000000102 17 6 -0.000000403 0.000000989 0.000000226 18 6 -0.000000005 0.000001015 0.000000442 19 6 0.000000253 0.000000657 0.000000401 20 6 0.000000128 0.000000376 0.000000180 21 6 0.000000010 -0.000000035 -0.000000029 22 6 -0.000000041 -0.000000058 -0.000000007 23 6 -0.000000242 -0.000000159 -0.000000207 24 6 0.000000116 -0.000000203 0.000000008 25 6 0.000000393 -0.000000239 0.000000065 26 6 0.000000298 -0.000000316 -0.000000042 27 6 0.000000541 -0.000000382 0.000000094 28 6 0.000000936 -0.000000358 0.000000264 29 6 0.000001071 -0.000000259 0.000000323 30 6 0.000000799 -0.000000244 0.000000229 31 6 0.000001220 -0.000000397 0.000000388 32 1 -0.000000655 -0.000000144 -0.000000341 33 1 -0.000001055 -0.000000312 -0.000000579 34 1 -0.000000760 0.000000693 -0.000000015 35 1 0.000000035 0.000001240 0.000000561 36 1 0.000000307 -0.000000045 0.000000110 37 1 -0.000000433 -0.000000205 -0.000000284 38 1 -0.000000020 -0.000000326 -0.000000138 39 1 0.000000461 -0.000000425 0.000000021 40 1 0.000001358 -0.000000261 0.000000477 41 1 0.000000882 -0.000000170 0.000000310 42 1 0.000000055 -0.000000427 -0.000000168 43 1 -0.000000327 -0.000000576 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 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 22 40 DE= -3.64D-12 DEPred=-2.91D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00325 0.00485 0.00585 0.00858 Eigenvalues --- 0.01220 0.01473 0.01499 0.01619 0.01734 Eigenvalues --- 0.01757 0.01775 0.01948 0.02015 0.02017 Eigenvalues --- 0.02022 0.02079 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02166 0.02239 Eigenvalues --- 0.02258 0.02319 0.02357 0.02421 0.02445 Eigenvalues --- 0.02498 0.04086 0.04689 0.04828 0.05462 Eigenvalues --- 0.05775 0.06413 0.06517 0.07254 0.07607 Eigenvalues --- 0.07824 0.08209 0.09461 0.12179 0.12912 Eigenvalues --- 0.14888 0.15440 0.15809 0.15937 0.15983 Eigenvalues --- 0.15996 0.16005 0.16006 0.16028 0.16110 Eigenvalues --- 0.16210 0.17497 0.19234 0.19790 0.22034 Eigenvalues --- 0.22696 0.22922 0.23119 0.23279 0.23806 Eigenvalues --- 0.23947 0.24048 0.24309 0.24571 0.24946 Eigenvalues --- 0.25070 0.25094 0.25279 0.25746 0.25932 Eigenvalues --- 0.26690 0.28022 0.31171 0.33039 0.33462 Eigenvalues --- 0.34439 0.34705 0.35020 0.35056 0.35299 Eigenvalues --- 0.35385 0.35405 0.35483 0.35567 0.35704 Eigenvalues --- 0.35902 0.35963 0.36312 0.36893 0.38861 Eigenvalues --- 0.39182 0.39669 0.40463 0.41247 0.41921 Eigenvalues --- 0.42481 0.42533 0.44170 0.44737 0.44942 Eigenvalues --- 0.45418 0.45913 0.46088 0.46126 0.47919 Eigenvalues --- 0.48135 0.49730 0.50425 0.50605 0.50942 Eigenvalues --- 0.52468 0.53057 0.53425 0.54373 0.55314 Eigenvalues --- 0.58727 0.64714 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.14549763D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.73832848D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 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-3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00007 -0.00007 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05654 -0.00000 0.00000 -0.00007 -0.00007 0.05647 D82 -3.08485 -0.00000 0.00000 -0.00007 -0.00007 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-5.398287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178118 5.331332 7.730136 2 9 0 -0.352827 7.444780 1.377616 3 9 0 2.907610 10.175720 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729886 5.728158 4.974038 6 7 0 5.251787 6.053668 1.657567 7 7 0 4.960967 8.133042 2.522913 8 7 0 4.759210 7.181691 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252192 7.403806 1.456850 12 6 0 4.934370 5.954328 2.939267 13 6 0 4.383984 7.547953 4.830520 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980874 8.110977 4.082106 16 6 0 1.171940 7.413916 3.174356 17 6 0 0.426764 8.133823 2.247580 18 6 0 0.414289 9.532596 2.229130 19 6 0 1.242963 10.213557 3.107059 20 6 0 2.014223 9.506323 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757079 5.490074 9.365803 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080217 6.424617 12.164955 27 6 0 0.738668 6.893829 13.426691 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770170 9.173893 12.576471 30 6 0 1.111162 8.694468 11.319406 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478905 7.860741 0.503266 33 1 0 4.821127 5.044709 3.509832 34 1 0 1.144100 6.332375 3.136369 35 1 0 -0.281987 10.036582 1.560102 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614416 4.611563 9.978876 38 1 0 1.200827 5.356507 12.025047 39 1 0 0.594852 6.199624 14.246725 40 1 0 0.648886 10.238589 12.741204 41 1 0 1.257484 9.383464 10.496456 42 1 0 4.635616 8.596737 4.966885 43 1 0 4.951820 6.938785 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232076 4.848580 7 N 6.535212 5.479217 3.689147 4.038281 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720960 11.618798 11.770279 11.680687 11 C 7.286919 5.605729 4.940633 4.634524 5.252147 12 C 5.562146 5.710924 5.041781 3.065599 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221256 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528229 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910992 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931406 4.900137 25 C 4.010475 9.852688 7.098530 6.394726 6.340075 26 C 4.697689 10.929823 8.457951 7.343726 7.253717 27 C 6.079815 12.110950 9.474138 8.687085 8.590031 28 C 6.791824 12.325305 9.328915 9.182231 9.104394 29 C 6.343072 11.387068 8.119333 8.449463 8.401852 30 C 5.033084 10.126409 6.915310 7.063251 7.031749 31 C 8.218717 13.638160 10.574950 10.609808 10.524776 32 H 8.337910 5.911566 5.522702 5.652895 6.212154 33 H 4.987846 6.089047 5.627939 2.761431 3.488090 34 H 4.813935 2.563484 4.546995 2.460082 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404770 10.960954 8.844527 7.186479 7.080590 39 H 6.762144 12.963891 10.500014 9.468113 9.353785 40 H 7.178477 11.744783 8.248859 9.080057 9.046624 41 H 4.991981 9.460700 5.975840 6.636866 6.639392 42 H 4.933328 6.252553 2.346162 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796736 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911297 3.607674 5.631023 12.997686 17 C 5.287344 4.542555 4.603622 6.676109 13.794616 18 C 5.985901 4.766271 5.095838 6.925844 13.779595 19 C 5.956204 4.300386 4.657750 6.205512 12.996911 20 C 5.277266 3.567314 3.633363 5.090810 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791441 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311269 10.533181 9.463187 3.728838 4.841880 27 C 12.632751 11.758224 10.733210 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079093 2.596655 29 C 12.208323 10.941671 10.131294 4.231623 3.518079 30 C 10.838345 9.618445 8.778772 2.843842 4.842468 31 C 14.456240 13.302934 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374657 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660303 6.103007 7.856581 14.463837 36 H 6.325783 4.810592 4.210312 2.560215 9.754403 37 H 9.195342 8.898966 7.664341 3.347441 7.724825 38 H 11.152621 10.589540 9.435373 4.086546 5.639626 39 H 13.423682 12.658942 11.586529 5.835937 3.498547 40 H 12.710124 11.288969 10.584214 4.868846 3.501103 41 H 10.255143 8.880131 8.145729 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063244 7.617462 5.678459 4.816680 5.815362 25 C 10.428735 9.044107 6.999573 6.188548 7.093473 26 C 11.533763 10.009445 8.122234 7.327448 8.305868 27 C 12.802697 11.334577 9.360040 8.589733 9.505040 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118898 10.980977 8.700751 7.966988 8.645798 30 C 10.774226 9.609995 7.357411 6.590907 7.312686 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129380 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501816 9.841145 8.166770 7.374752 8.443097 39 H 13.664617 12.114049 10.239161 9.476276 10.435219 40 H 12.512516 11.523811 9.152561 8.458809 9.015592 41 H 10.079246 9.076870 6.726584 5.981322 6.579240 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509806 7.708973 8.311268 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045330 10.084777 10.431856 9.819778 8.784980 27 C 10.274657 11.251995 11.508852 10.852175 9.873014 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573855 10.386803 10.359671 9.538040 8.681082 30 C 8.245323 9.114864 9.155392 8.352703 7.427915 31 C 11.879743 12.709085 12.735151 11.964340 11.117823 32 H 5.087663 5.351759 5.605715 5.500789 5.184517 33 H 4.363743 5.517820 6.418843 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086721 10.193701 10.677938 10.154961 9.078638 39 H 11.153694 12.155199 12.472526 11.858493 10.868304 40 H 9.988841 10.704930 10.538366 9.652476 8.885886 41 H 7.582848 8.384251 8.311552 7.435890 6.550051 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900334 10.063748 11.410332 33 H 4.675925 5.288494 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546151 13.799263 14.025713 13.025315 11.694493 33 H 9.529413 10.882546 11.446185 10.754736 9.384776 34 H 9.029283 10.313599 10.695872 9.865575 8.517197 35 H 11.285601 12.318058 12.237835 11.100074 9.949178 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579065 8.554565 7.265388 43 H 7.692844 8.944025 9.302261 8.487179 7.160037 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913833 0.000000 35 H 13.449737 6.248124 7.400136 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233197 7.071229 10.193278 38 H 4.586665 12.542909 9.258114 8.942266 11.559278 39 H 2.679547 14.679780 11.596382 11.124715 13.283128 40 H 2.681472 13.369755 11.384296 10.380587 11.221602 41 H 4.602936 10.954585 8.963106 7.968242 9.091477 42 H 10.904453 4.601817 3.843737 4.546296 6.153221 43 H 10.678937 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492027 10.401411 8.889867 43 H 3.311284 6.023460 7.659293 9.766477 9.016682 41 42 43 41 H 0.000000 42 H 6.527394 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859721813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000058 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3394. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000480 -0.000000085 -0.000000253 2 9 -0.000000661 0.000001291 0.000000273 3 9 0.000000493 0.000000083 0.000000243 4 8 -0.000000675 0.000000112 -0.000000215 5 1 -0.000000686 0.000000334 -0.000000167 6 7 -0.000000993 -0.000000192 -0.000000519 7 7 -0.000000366 -0.000000279 -0.000000261 8 7 -0.000000504 -0.000000277 -0.000000295 9 7 0.000000258 -0.000000122 0.000000027 10 7 0.000001440 -0.000000444 0.000000450 11 6 -0.000000647 -0.000000174 -0.000000419 12 6 -0.000000884 -0.000000275 -0.000000496 13 6 -0.000000242 -0.000000367 -0.000000252 14 6 -0.000000236 -0.000000006 -0.000000095 15 6 -0.000000207 0.000000376 0.000000073 16 6 -0.000000475 0.000000702 0.000000085 17 6 -0.000000382 0.000000987 0.000000254 18 6 -0.000000008 0.000000991 0.000000422 19 6 0.000000251 0.000000681 0.000000383 20 6 0.000000106 0.000000319 0.000000207 21 6 0.000000004 -0.000000070 -0.000000014 22 6 -0.000000062 -0.000000065 -0.000000081 23 6 -0.000000294 -0.000000181 -0.000000184 24 6 0.000000110 -0.000000190 -0.000000048 25 6 0.000000410 -0.000000243 0.000000097 26 6 0.000000280 -0.000000321 0.000000001 27 6 0.000000561 -0.000000329 0.000000101 28 6 0.000000937 -0.000000346 0.000000283 29 6 0.000001038 -0.000000295 0.000000364 30 6 0.000000791 -0.000000213 0.000000249 31 6 0.000001226 -0.000000435 0.000000271 32 1 -0.000000651 -0.000000138 -0.000000347 33 1 -0.000001053 -0.000000306 -0.000000587 34 1 -0.000000754 0.000000707 -0.000000026 35 1 0.000000040 0.000001241 0.000000561 36 1 0.000000325 -0.000000061 0.000000105 37 1 -0.000000431 -0.000000208 -0.000000267 38 1 0.000000006 -0.000000332 -0.000000153 39 1 0.000000469 -0.000000418 0.000000009 40 1 0.000001353 -0.000000275 0.000000467 41 1 0.000000872 -0.000000171 0.000000301 42 1 0.000000047 -0.000000436 -0.000000159 43 1 -0.000000326 -0.000000571 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000485 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 0.000000013 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 21 22 41 DE= 9.09D-13 DEPred=-5.40D-12 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00062 0.00324 0.00479 0.00583 0.00854 Eigenvalues --- 0.01216 0.01473 0.01500 0.01618 0.01734 Eigenvalues --- 0.01757 0.01778 0.01948 0.02015 0.02017 Eigenvalues --- 0.02021 0.02073 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02141 0.02159 0.02166 0.02240 Eigenvalues --- 0.02267 0.02320 0.02358 0.02420 0.02446 Eigenvalues --- 0.02498 0.04095 0.04680 0.04825 0.05463 Eigenvalues --- 0.05777 0.06411 0.06494 0.07235 0.07588 Eigenvalues --- 0.07824 0.08209 0.09460 0.12147 0.12894 Eigenvalues --- 0.14854 0.15414 0.15802 0.15935 0.15983 Eigenvalues --- 0.15996 0.16005 0.16006 0.16028 0.16109 Eigenvalues --- 0.16207 0.17500 0.19171 0.19769 0.22033 Eigenvalues --- 0.22695 0.22915 0.23114 0.23276 0.23808 Eigenvalues --- 0.23949 0.24046 0.24303 0.24577 0.24944 Eigenvalues --- 0.25072 0.25093 0.25269 0.25750 0.25952 Eigenvalues --- 0.26676 0.28035 0.31159 0.33055 0.33461 Eigenvalues --- 0.34439 0.34706 0.35019 0.35057 0.35298 Eigenvalues --- 0.35385 0.35406 0.35485 0.35567 0.35709 Eigenvalues --- 0.35902 0.35964 0.36307 0.36901 0.38835 Eigenvalues --- 0.39187 0.39675 0.40488 0.41233 0.41921 Eigenvalues --- 0.42452 0.42544 0.44172 0.44742 0.44943 Eigenvalues --- 0.45422 0.45910 0.46088 0.46127 0.47905 Eigenvalues --- 0.48116 0.49706 0.50428 0.50589 0.50948 Eigenvalues --- 0.52469 0.53068 0.53436 0.54383 0.55338 Eigenvalues --- 0.58708 0.64681 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.29117505D-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= 6.15890073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90982 D48 1.23279 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00004 0.00004 -3.09444 D80 0.04732 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05647 0.00000 0.00000 0.00005 0.00005 0.05652 D82 -3.08492 0.00000 0.00000 0.00004 0.00004 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.639782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377607 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678586 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251784 6.053658 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403797 1.456855 12 6 0 4.934363 5.954318 2.939270 13 6 0 4.383981 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116054 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414305 9.532611 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014233 9.506327 3.991424 21 6 0 2.512152 7.838986 6.463633 22 6 0 2.175584 7.115836 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080264 6.424620 12.164966 27 6 0 0.738718 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770126 9.173889 12.576463 30 6 0 1.111115 8.694465 11.319397 31 6 0 0.228225 8.761945 14.939584 32 1 0 5.478913 7.860731 0.503272 33 1 0 4.821115 5.044699 3.509834 34 1 0 1.144095 6.332385 3.136364 35 1 0 -0.281966 10.036601 1.560095 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614395 4.611564 9.978873 38 1 0 1.200915 5.356513 12.025066 39 1 0 0.594941 6.199628 14.246746 40 1 0 0.648806 10.238582 12.741188 41 1 0 1.257400 9.383459 10.496438 42 1 0 4.635619 8.596726 4.966890 43 1 0 4.951812 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781458 5.693052 4.232078 4.848581 7 N 6.535210 5.479215 3.689146 4.038282 4.715015 8 N 5.306316 5.533394 3.762737 2.876507 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605727 4.940633 4.634525 5.252147 12 C 5.562145 5.710924 5.041781 3.065601 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490219 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394725 6.340078 26 C 4.697688 10.929850 8.457949 7.343725 7.253727 27 C 6.079814 12.110976 9.474138 8.687084 8.590040 28 C 6.791823 12.325316 9.328918 9.182231 9.104396 29 C 6.343071 11.387060 8.119338 8.449462 8.401849 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524778 32 H 8.337909 5.911564 5.522701 5.652896 6.212154 33 H 4.987846 6.089047 5.627940 2.761433 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427481 9.267089 7.705294 5.243160 5.129185 38 H 4.404768 10.960996 8.844522 7.186478 7.080605 39 H 6.762143 12.963928 10.500012 9.468112 9.353798 40 H 7.178476 11.744763 8.248867 9.080057 9.046616 41 H 4.991981 9.460672 5.975849 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413805 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132023 16 C 4.560271 3.911295 3.607674 5.631027 12.997692 17 C 5.287343 4.542553 4.603621 6.676113 13.794626 18 C 5.985900 4.766269 5.095837 6.925848 13.779606 19 C 5.956203 4.300384 4.657749 6.205515 12.996920 20 C 5.277266 3.567313 3.633362 5.090812 12.186706 21 C 5.813021 4.648915 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311258 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208330 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818777 5.660300 6.103005 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664340 3.347441 7.724821 38 H 11.152601 10.589518 9.435350 4.086544 5.639627 39 H 13.423666 12.658926 11.586511 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880148 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655277 23 C 8.856054 7.184083 5.630653 4.760318 5.902262 24 C 9.063241 7.617460 5.678455 4.816679 5.815365 25 C 10.428733 9.044105 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782452 9.622236 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774233 9.610003 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129377 6.765889 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542051 5.707944 6.866739 38 H 11.501797 9.841123 8.166745 7.374747 8.443108 39 H 13.664601 12.114032 10.239141 9.476273 10.435230 40 H 12.512529 11.523824 9.152577 8.458813 9.015588 41 H 10.079262 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714189 24 C 6.612400 7.703791 8.076884 7.457411 6.354256 25 C 7.921763 8.924992 9.178727 8.497320 7.470783 26 C 9.045346 10.084799 10.431878 9.819793 8.784987 27 C 10.274673 11.252016 11.508874 10.852190 9.873022 28 C 10.517030 11.393840 11.480836 10.730046 9.831533 29 C 9.573851 10.386797 10.359668 9.538039 8.681083 30 C 8.245317 9.114856 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735161 11.964349 11.117829 32 H 5.087662 5.351758 5.605712 5.500787 5.184516 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873682 7.743908 38 H 9.086745 10.193733 10.677969 10.154981 9.078647 39 H 11.153715 12.155229 12.472555 11.858513 10.868314 40 H 9.988830 10.704915 10.538352 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706200 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459560 5.192565 5.362188 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025321 11.694500 33 H 9.529400 10.882534 11.446182 10.754743 9.384784 34 H 9.029299 10.313614 10.695878 9.865570 8.517191 35 H 11.285627 12.318084 12.237847 11.100069 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692821 8.944005 9.302256 8.487190 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085428 5.297137 3.913834 0.000000 35 H 13.449750 6.248121 7.400136 4.270771 0.000000 36 H 8.658571 6.852048 5.458623 4.524223 5.861569 37 H 6.614815 10.736787 7.233196 7.071233 10.193284 38 H 4.586665 12.542891 9.258092 8.942292 11.559316 39 H 2.679547 14.679765 11.596365 11.124737 13.283164 40 H 2.681472 13.369768 11.384309 10.380575 11.221585 41 H 4.602936 10.954599 8.963122 7.968224 9.091451 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401388 8.889886 43 H 3.311284 6.023456 7.659255 9.766448 9.016704 41 42 43 41 H 0.000000 42 H 6.527420 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859245375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000038 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2357 1577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3251 1013. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000521 -0.000000109 -0.000000255 2 9 -0.000000659 0.000001291 0.000000269 3 9 0.000000437 0.000000033 0.000000214 4 8 -0.000000644 0.000000051 -0.000000281 5 1 -0.000000708 0.000000339 -0.000000158 6 7 -0.000000986 -0.000000233 -0.000000512 7 7 -0.000000339 -0.000000216 -0.000000253 8 7 -0.000000492 -0.000000299 -0.000000362 9 7 0.000000232 -0.000000144 0.000000046 10 7 0.000001430 -0.000000444 0.000000445 11 6 -0.000000689 -0.000000182 -0.000000349 12 6 -0.000000877 -0.000000281 -0.000000514 13 6 -0.000000262 -0.000000341 -0.000000264 14 6 -0.000000276 0.000000056 -0.000000112 15 6 -0.000000157 0.000000352 0.000000107 16 6 -0.000000470 0.000000694 0.000000082 17 6 -0.000000397 0.000000953 0.000000249 18 6 -0.000000023 0.000000989 0.000000415 19 6 0.000000285 0.000000695 0.000000439 20 6 0.000000170 0.000000385 0.000000214 21 6 0.000000013 -0.000000028 -0.000000015 22 6 -0.000000036 -0.000000067 -0.000000036 23 6 -0.000000247 -0.000000157 -0.000000201 24 6 0.000000131 -0.000000196 -0.000000003 25 6 0.000000392 -0.000000243 0.000000057 26 6 0.000000291 -0.000000317 -0.000000009 27 6 0.000000542 -0.000000340 0.000000088 28 6 0.000000934 -0.000000346 0.000000270 29 6 0.000001063 -0.000000293 0.000000359 30 6 0.000000786 -0.000000224 0.000000252 31 6 0.000001239 -0.000000428 0.000000303 32 1 -0.000000654 -0.000000142 -0.000000344 33 1 -0.000001054 -0.000000309 -0.000000587 34 1 -0.000000759 0.000000691 -0.000000020 35 1 0.000000025 0.000001254 0.000000548 36 1 0.000000306 -0.000000053 0.000000111 37 1 -0.000000436 -0.000000201 -0.000000286 38 1 -0.000000015 -0.000000325 -0.000000142 39 1 0.000000465 -0.000000425 0.000000015 40 1 0.000001359 -0.000000271 0.000000469 41 1 0.000000881 -0.000000169 0.000000305 42 1 0.000000049 -0.000000425 -0.000000169 43 1 -0.000000329 -0.000000575 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 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 21 22 42 DE= 1.41D-11 DEPred=-2.64D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00057 0.00327 0.00483 0.00581 0.00855 Eigenvalues --- 0.01219 0.01473 0.01499 0.01619 0.01734 Eigenvalues --- 0.01757 0.01776 0.01948 0.02015 0.02018 Eigenvalues --- 0.02023 0.02077 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02166 0.02239 Eigenvalues --- 0.02261 0.02319 0.02360 0.02421 0.02446 Eigenvalues --- 0.02499 0.04103 0.04684 0.04828 0.05462 Eigenvalues --- 0.05774 0.06414 0.06511 0.07247 0.07599 Eigenvalues --- 0.07828 0.08209 0.09462 0.12181 0.12909 Eigenvalues --- 0.14866 0.15437 0.15808 0.15935 0.15983 Eigenvalues --- 0.15996 0.16004 0.16006 0.16029 0.16108 Eigenvalues --- 0.16212 0.17506 0.19233 0.19790 0.22033 Eigenvalues --- 0.22697 0.22921 0.23121 0.23266 0.23806 Eigenvalues --- 0.23950 0.24051 0.24309 0.24572 0.24945 Eigenvalues --- 0.25072 0.25095 0.25281 0.25749 0.25952 Eigenvalues --- 0.26694 0.28049 0.31170 0.33060 0.33481 Eigenvalues --- 0.34440 0.34708 0.35020 0.35059 0.35299 Eigenvalues --- 0.35386 0.35406 0.35486 0.35568 0.35709 Eigenvalues --- 0.35903 0.35965 0.36316 0.36910 0.38861 Eigenvalues --- 0.39196 0.39674 0.40492 0.41223 0.41922 Eigenvalues --- 0.42478 0.42564 0.44175 0.44743 0.44945 Eigenvalues --- 0.45426 0.45920 0.46093 0.46129 0.47907 Eigenvalues --- 0.48124 0.49725 0.50432 0.50598 0.50949 Eigenvalues --- 0.52478 0.53077 0.53449 0.54399 0.55348 Eigenvalues --- 0.58724 0.64739 1.25686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.40742302D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.73325691D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 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2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09448 D80 0.04736 -0.00000 0.00000 -0.00004 -0.00004 0.04732 D81 0.05652 -0.00000 0.00000 -0.00004 -0.00004 0.05647 D82 -3.08487 -0.00000 0.00000 -0.00004 -0.00004 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.119088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178117 5.331332 7.730136 2 9 0 -0.352827 7.444781 1.377616 3 9 0 2.907612 10.175720 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974038 6 7 0 5.251787 6.053668 1.657567 7 7 0 4.960967 8.133041 2.522914 8 7 0 4.759210 7.181691 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252192 7.403806 1.456850 12 6 0 4.934369 5.954328 2.939267 13 6 0 4.383984 7.547953 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980874 8.110977 4.082106 16 6 0 1.171940 7.413917 3.174356 17 6 0 0.426764 8.133824 2.247580 18 6 0 0.414290 9.532597 2.229130 19 6 0 1.242964 10.213558 3.107059 20 6 0 2.014223 9.506323 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080220 6.424617 12.164956 27 6 0 0.738671 6.893829 13.426691 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770168 9.173893 12.576470 30 6 0 1.111159 8.694468 11.319405 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478905 7.860741 0.503266 33 1 0 4.821126 5.044708 3.509832 34 1 0 1.144099 6.332375 3.136369 35 1 0 -0.281985 10.036583 1.560102 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614414 4.611563 9.978876 38 1 0 1.200832 5.356507 12.025048 39 1 0 0.594858 6.199624 14.246726 40 1 0 0.648881 10.238589 12.741202 41 1 0 1.257479 9.383464 10.496455 42 1 0 4.635617 8.596736 4.966885 43 1 0 4.951819 6.938784 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479217 3.689146 4.038282 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720960 11.618798 11.770279 11.680687 11 C 7.286919 5.605729 4.940633 4.634525 5.252147 12 C 5.562146 5.710924 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931406 4.900137 25 C 4.010475 9.852688 7.098530 6.394726 6.340076 26 C 4.697689 10.929825 8.457951 7.343726 7.253718 27 C 6.079815 12.110951 9.474138 8.687085 8.590032 28 C 6.791824 12.325306 9.328916 9.182231 9.104394 29 C 6.343072 11.387067 8.119333 8.449463 8.401852 30 C 5.033084 10.126408 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574950 10.609808 10.524776 32 H 8.337911 5.911566 5.522702 5.652895 6.212154 33 H 4.987847 6.089047 5.627939 2.761431 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404769 10.960956 8.844527 7.186479 7.080591 39 H 6.762144 12.963893 10.500013 9.468113 9.353786 40 H 7.178477 11.744781 8.248859 9.080057 9.046623 41 H 4.991981 9.460698 5.975841 6.636866 6.639391 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997686 17 C 5.287344 4.542555 4.603622 6.676109 13.794616 18 C 5.985901 4.766271 5.095838 6.925844 13.779595 19 C 5.956204 4.300386 4.657749 6.205512 12.996911 20 C 5.277266 3.567314 3.633363 5.090810 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311269 10.533181 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079093 2.596654 29 C 12.208324 10.941672 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660303 6.103006 7.856581 14.463837 36 H 6.325783 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664341 3.347441 7.724825 38 H 11.152620 10.589538 9.435372 4.086546 5.639626 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710125 11.288970 10.584215 4.868846 3.501103 41 H 10.255144 8.880132 8.145731 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533763 10.009444 8.122234 7.327448 8.305868 27 C 12.802697 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118898 10.980978 8.700752 7.966989 8.645798 30 C 10.774226 9.609996 7.357411 6.590907 7.312685 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898178 6.542053 5.707944 6.866737 38 H 11.501815 9.841144 8.166769 7.374752 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435220 40 H 12.512516 11.523812 9.152563 8.458809 9.015591 41 H 10.079247 9.076871 6.726585 5.981322 6.579240 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509806 7.708972 8.311268 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045331 10.084778 10.431857 9.819779 8.784980 27 C 10.274658 11.251996 11.508853 10.852176 9.873014 28 C 10.517024 11.393831 11.480826 10.730039 9.831528 29 C 9.573855 10.386802 10.359671 9.538039 8.681082 30 C 8.245322 9.114864 9.155392 8.352702 7.427915 31 C 11.879743 12.709085 12.735151 11.964340 11.117823 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363743 5.517820 6.418843 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086723 10.193702 10.677940 10.154962 9.078638 39 H 11.153695 12.155200 12.472527 11.858494 10.868304 40 H 9.988840 10.704928 10.538365 9.652475 8.885886 41 H 7.582847 8.384249 8.311551 7.435888 6.550051 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482924 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675925 5.288494 6.624133 7.230809 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930414 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362193 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546150 13.799263 14.025713 13.025315 11.694493 33 H 9.529412 10.882545 11.446185 10.754737 9.384777 34 H 9.029284 10.313599 10.695872 9.865574 8.517197 35 H 11.285602 12.318059 12.237835 11.100073 9.949177 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468601 9.579065 8.554566 7.265388 43 H 7.692843 8.944024 9.302261 8.487180 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913833 0.000000 35 H 13.449737 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679779 11.596382 11.124716 13.283129 40 H 2.681472 13.369756 11.384298 10.380586 11.221601 41 H 4.602936 10.954585 8.963107 7.968241 9.091475 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492025 10.401410 8.889868 43 H 3.311284 6.023460 7.659291 9.766476 9.016684 41 42 43 41 H 0.000000 42 H 6.527396 0.000000 43 H 6.649669 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859879087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000036 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000483 -0.000000097 -0.000000268 2 9 -0.000000662 0.000001294 0.000000271 3 9 0.000000435 0.000000038 0.000000197 4 8 -0.000000669 0.000000092 -0.000000227 5 1 -0.000000689 0.000000340 -0.000000164 6 7 -0.000000997 -0.000000200 -0.000000511 7 7 -0.000000359 -0.000000248 -0.000000272 8 7 -0.000000503 -0.000000295 -0.000000299 9 7 0.000000255 -0.000000129 0.000000044 10 7 0.000001442 -0.000000450 0.000000436 11 6 -0.000000652 -0.000000182 -0.000000403 12 6 -0.000000879 -0.000000282 -0.000000509 13 6 -0.000000236 -0.000000356 -0.000000244 14 6 -0.000000245 -0.000000023 -0.000000085 15 6 -0.000000209 0.000000425 0.000000063 16 6 -0.000000481 0.000000687 0.000000081 17 6 -0.000000386 0.000000959 0.000000251 18 6 -0.000000013 0.000001008 0.000000422 19 6 0.000000281 0.000000650 0.000000421 20 6 0.000000160 0.000000381 0.000000236 21 6 0.000000007 -0.000000053 -0.000000007 22 6 -0.000000054 -0.000000062 -0.000000082 23 6 -0.000000294 -0.000000169 -0.000000173 24 6 0.000000106 -0.000000184 -0.000000032 25 6 0.000000412 -0.000000244 0.000000084 26 6 0.000000292 -0.000000315 -0.000000019 27 6 0.000000570 -0.000000383 0.000000084 28 6 0.000000943 -0.000000343 0.000000256 29 6 0.000001044 -0.000000271 0.000000320 30 6 0.000000787 -0.000000226 0.000000244 31 6 0.000001205 -0.000000401 0.000000364 32 1 -0.000000652 -0.000000140 -0.000000344 33 1 -0.000001052 -0.000000303 -0.000000589 34 1 -0.000000754 0.000000700 -0.000000027 35 1 0.000000034 0.000001249 0.000000552 36 1 0.000000321 -0.000000060 0.000000105 37 1 -0.000000431 -0.000000211 -0.000000268 38 1 0.000000004 -0.000000329 -0.000000148 39 1 0.000000470 -0.000000422 0.000000022 40 1 0.000001349 -0.000000268 0.000000472 41 1 0.000000869 -0.000000173 0.000000305 42 1 0.000000045 -0.000000430 -0.000000162 43 1 -0.000000328 -0.000000571 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000012 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 21 22 43 DE= 2.27D-12 DEPred=-2.12D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00065 0.00318 0.00479 0.00581 0.00852 Eigenvalues --- 0.01216 0.01473 0.01501 0.01617 0.01734 Eigenvalues --- 0.01757 0.01780 0.01949 0.02015 0.02017 Eigenvalues --- 0.02022 0.02069 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02141 0.02159 0.02166 0.02240 Eigenvalues --- 0.02271 0.02320 0.02360 0.02420 0.02446 Eigenvalues --- 0.02500 0.04108 0.04677 0.04826 0.05461 Eigenvalues --- 0.05775 0.06411 0.06496 0.07226 0.07574 Eigenvalues --- 0.07817 0.08209 0.09461 0.12133 0.12876 Eigenvalues --- 0.14800 0.15423 0.15802 0.15933 0.15983 Eigenvalues --- 0.15996 0.16004 0.16006 0.16028 0.16107 Eigenvalues --- 0.16210 0.17497 0.19136 0.19773 0.22031 Eigenvalues --- 0.22695 0.22913 0.23114 0.23261 0.23807 Eigenvalues --- 0.23951 0.24050 0.24305 0.24577 0.24944 Eigenvalues --- 0.25073 0.25094 0.25272 0.25752 0.25970 Eigenvalues --- 0.26678 0.28062 0.31165 0.33072 0.33462 Eigenvalues --- 0.34440 0.34708 0.35020 0.35054 0.35299 Eigenvalues --- 0.35386 0.35406 0.35485 0.35568 0.35710 Eigenvalues --- 0.35901 0.35966 0.36313 0.36912 0.38833 Eigenvalues --- 0.39201 0.39684 0.40471 0.41229 0.41922 Eigenvalues --- 0.42463 0.42530 0.44177 0.44749 0.44941 Eigenvalues --- 0.45423 0.45915 0.46093 0.46129 0.47886 Eigenvalues --- 0.48092 0.49673 0.50430 0.50604 0.50950 Eigenvalues --- 0.52475 0.53071 0.53451 0.54410 0.55369 Eigenvalues --- 0.58711 0.64710 1.25686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.60345657D-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= 6.52798142D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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D82 -3.08491 0.00000 0.00000 0.00007 0.00007 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.031833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178092 5.331333 7.730131 2 9 0 -0.352817 7.444810 1.377599 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678578 5.922072 5.014923 5 1 0 1.729864 5.728167 4.974031 6 7 0 5.251782 6.053652 1.657574 7 7 0 4.960976 8.133027 2.522922 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058482 9.158443 15.995536 11 6 0 5.252199 7.403791 1.456859 12 6 0 4.934358 5.954313 2.939272 13 6 0 4.383978 7.547939 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980877 8.110984 4.082102 16 6 0 1.171942 7.413932 3.174347 17 6 0 0.426776 8.133846 2.247568 18 6 0 0.414314 9.532619 2.229119 19 6 0 1.242989 10.213572 3.107053 20 6 0 2.014238 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463633 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757058 5.490076 9.365800 24 6 0 1.630329 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080291 6.424621 12.164973 27 6 0 0.738746 6.893832 13.426710 28 6 0 0.581028 8.273688 13.639512 29 6 0 0.770101 9.173886 12.576459 30 6 0 1.111089 8.694463 11.319392 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478920 7.860726 0.503277 33 1 0 4.821105 5.044694 3.509835 34 1 0 1.144092 6.332390 3.136359 35 1 0 -0.281953 10.036611 1.560087 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614384 4.611565 9.978871 38 1 0 1.200963 5.356517 12.025077 39 1 0 0.594991 6.199630 14.246757 40 1 0 0.648762 10.238578 12.741180 41 1 0 1.257354 9.383457 10.496429 42 1 0 4.635619 8.596720 4.966893 43 1 0 4.951806 6.938765 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781455 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038283 4.715015 8 N 5.306314 5.533393 3.762737 2.876507 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274545 10 N 9.379017 14.720980 11.618803 11.770279 11.680691 11 C 7.286917 5.605726 4.940633 4.634526 5.252148 12 C 5.562143 5.710921 5.041781 3.065601 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401538 1.356238 4.108405 4.197714 3.862503 18 C 7.143029 2.381705 3.644191 5.091527 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718898 4.202480 2.886050 2.998013 23 C 1.696432 8.490224 6.637305 4.468328 4.398302 24 C 2.575641 8.621226 6.095162 4.931405 4.900141 25 C 4.010474 9.852703 7.098532 6.394725 6.340080 26 C 4.697687 10.929868 8.457949 7.343725 7.253732 27 C 6.079813 12.110993 9.474138 8.687084 8.590045 28 C 6.791822 12.325324 9.328920 9.182230 9.104397 29 C 6.343071 11.387059 8.119341 8.449462 8.401847 30 C 5.033084 10.126396 6.915318 7.063250 7.031742 31 C 8.218716 13.638180 10.574955 10.609807 10.524779 32 H 8.337908 5.911563 5.522702 5.652897 6.212155 33 H 4.987843 6.089044 5.627940 2.761432 3.488091 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140081 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267094 7.705295 5.243159 5.129187 38 H 4.404767 10.961021 8.844519 7.186477 7.080614 39 H 6.762142 12.963952 10.500011 9.468112 9.353805 40 H 7.178476 11.744755 8.248872 9.080056 9.046612 41 H 4.991981 9.460658 5.975853 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044815 0.000000 10 N 15.601788 14.413804 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363409 2.991039 4.691162 12.132026 16 C 4.560269 3.911295 3.607673 5.631030 12.997698 17 C 5.287341 4.542553 4.603620 6.676117 13.794633 18 C 5.985897 4.766268 5.095836 6.925852 13.779615 19 C 5.956202 4.300384 4.657748 6.205518 12.996927 20 C 5.277265 3.567313 3.633362 5.090814 12.186711 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533162 9.463165 3.728837 4.841880 27 C 12.632734 11.758206 10.733191 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374656 4.264645 3.729320 5.830941 13.220862 35 H 6.818775 5.660300 6.103004 7.856591 14.463862 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898963 7.664337 3.347441 7.724819 38 H 11.152589 10.589506 9.435337 4.086542 5.639627 39 H 13.423656 12.658916 11.586501 5.835935 3.498547 40 H 12.710143 11.288991 10.584236 4.868849 3.501102 41 H 10.255165 8.880158 8.145757 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999211 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427004 4.042465 3.616361 2.579148 1.401527 17 C 4.943977 5.054415 4.761765 3.851978 2.404427 18 C 5.341669 5.808562 5.144367 4.384468 2.812243 19 C 5.166408 5.638763 4.465621 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581084 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678452 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093479 26 C 11.533745 10.009424 8.122210 7.327445 8.305882 27 C 12.802681 11.334558 9.360019 8.589730 9.505054 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980986 8.700763 7.966992 8.645799 30 C 10.774237 9.610006 7.357425 6.590911 7.312684 31 C 14.452293 13.192345 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565650 3.814171 3.852872 2.806077 2.181292 35 H 6.129375 6.765886 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677547 7.898174 6.542048 5.707943 6.866741 38 H 11.501785 9.841109 8.166729 7.374744 8.443115 39 H 13.664592 12.114021 10.239129 9.476271 10.435237 40 H 12.512536 11.523830 9.152585 8.458815 9.015587 41 H 10.079270 9.076894 6.726616 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045357 10.084813 10.431892 9.819803 8.784993 27 C 10.274683 11.252030 11.508888 10.852201 9.873027 28 C 10.517035 11.393847 11.480844 10.730053 9.831537 29 C 9.573851 10.386797 10.359668 9.538040 8.681085 30 C 8.245315 9.114854 9.155385 8.352700 7.427916 31 C 11.879755 12.709101 12.735170 11.964356 11.117833 32 H 5.087662 5.351757 5.605711 5.500786 5.184516 33 H 4.363741 5.517817 6.418841 6.299401 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927052 2.710289 37 H 7.372283 8.578457 9.258272 8.873686 7.743910 38 H 9.086760 10.193753 10.677989 10.154993 9.078654 39 H 11.153729 12.155248 12.472574 11.858526 10.868321 40 H 9.988825 10.704909 10.538348 9.652468 8.885885 41 H 7.582823 8.384217 8.311521 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900277 4.641935 6.315944 6.646488 8.020032 35 H 6.056510 7.139850 9.260545 8.993843 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720079 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106368 5.912716 7.107873 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799248 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446179 10.754745 9.384786 34 H 9.029310 10.313624 10.695882 9.865569 8.517189 35 H 11.285644 12.318101 12.237857 11.100070 9.949168 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889890 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316893 9.468577 9.579059 8.554580 7.265404 43 H 7.692807 8.943993 9.302252 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085433 5.297137 3.913831 0.000000 35 H 13.449760 6.248119 7.400133 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861570 37 H 6.614813 10.736786 7.233193 7.071236 10.193289 38 H 4.586666 12.542880 9.258078 8.942307 11.559339 39 H 2.679547 14.679757 11.596354 11.124751 13.283187 40 H 2.681472 13.369775 11.384314 10.380570 11.221580 41 H 4.602936 10.954608 8.963129 7.968216 9.091440 42 H 10.904448 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777611 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080201 8.491980 10.401375 8.889897 43 H 3.311284 6.023452 7.659232 9.766430 9.016714 41 42 43 41 H 0.000000 42 H 6.527434 0.000000 43 H 6.649711 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858953813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000057 0.000032 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2881 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000541 -0.000000116 -0.000000227 2 9 -0.000000655 0.000001294 0.000000274 3 9 0.000000491 0.000000065 0.000000267 4 8 -0.000000647 0.000000052 -0.000000300 5 1 -0.000000704 0.000000333 -0.000000153 6 7 -0.000000974 -0.000000227 -0.000000502 7 7 -0.000000328 -0.000000221 -0.000000267 8 7 -0.000000493 -0.000000292 -0.000000347 9 7 0.000000234 -0.000000156 0.000000013 10 7 0.000001427 -0.000000445 0.000000441 11 6 -0.000000707 -0.000000185 -0.000000344 12 6 -0.000000873 -0.000000285 -0.000000550 13 6 -0.000000289 -0.000000349 -0.000000270 14 6 -0.000000260 0.000000110 -0.000000138 15 6 -0.000000136 0.000000275 0.000000147 16 6 -0.000000453 0.000000712 0.000000097 17 6 -0.000000405 0.000000972 0.000000224 18 6 -0.000000020 0.000000992 0.000000429 19 6 0.000000258 0.000000731 0.000000406 20 6 0.000000108 0.000000337 0.000000162 21 6 0.000000003 -0.000000034 -0.000000016 22 6 -0.000000032 -0.000000045 -0.000000010 23 6 -0.000000227 -0.000000158 -0.000000225 24 6 0.000000125 -0.000000203 0.000000003 25 6 0.000000386 -0.000000240 0.000000065 26 6 0.000000295 -0.000000318 -0.000000025 27 6 0.000000530 -0.000000334 0.000000106 28 6 0.000000929 -0.000000356 0.000000283 29 6 0.000001069 -0.000000284 0.000000361 30 6 0.000000794 -0.000000233 0.000000242 31 6 0.000001249 -0.000000432 0.000000298 32 1 -0.000000656 -0.000000143 -0.000000339 33 1 -0.000001057 -0.000000311 -0.000000577 34 1 -0.000000759 0.000000693 -0.000000008 35 1 0.000000032 0.000001240 0.000000559 36 1 0.000000305 -0.000000051 0.000000106 37 1 -0.000000434 -0.000000199 -0.000000289 38 1 -0.000000022 -0.000000324 -0.000000137 39 1 0.000000462 -0.000000422 0.000000010 40 1 0.000001362 -0.000000269 0.000000472 41 1 0.000000885 -0.000000169 0.000000308 42 1 0.000000058 -0.000000428 -0.000000169 43 1 -0.000000331 -0.000000576 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000486 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 0.000000018 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 21 22 44 DE= -5.91D-12 DEPred=-6.03D-12 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00056 0.00326 0.00484 0.00578 0.00855 Eigenvalues --- 0.01221 0.01473 0.01500 0.01619 0.01734 Eigenvalues --- 0.01757 0.01777 0.01948 0.02015 0.02018 Eigenvalues --- 0.02025 0.02077 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02138 0.02160 0.02166 0.02240 Eigenvalues --- 0.02258 0.02319 0.02364 0.02421 0.02446 Eigenvalues --- 0.02501 0.04114 0.04684 0.04831 0.05462 Eigenvalues --- 0.05771 0.06414 0.06517 0.07244 0.07597 Eigenvalues --- 0.07831 0.08209 0.09464 0.12206 0.12912 Eigenvalues --- 0.14843 0.15448 0.15813 0.15934 0.15983 Eigenvalues --- 0.15996 0.16004 0.16007 0.16029 0.16106 Eigenvalues --- 0.16216 0.17505 0.19253 0.19797 0.22032 Eigenvalues --- 0.22697 0.22924 0.23124 0.23252 0.23806 Eigenvalues --- 0.23954 0.24053 0.24314 0.24573 0.24945 Eigenvalues --- 0.25073 0.25097 0.25287 0.25750 0.25966 Eigenvalues --- 0.26701 0.28075 0.31173 0.33077 0.33495 Eigenvalues --- 0.34441 0.34712 0.35020 0.35065 0.35300 Eigenvalues --- 0.35386 0.35407 0.35487 0.35569 0.35713 Eigenvalues --- 0.35905 0.35966 0.36328 0.36927 0.38875 Eigenvalues --- 0.39217 0.39685 0.40481 0.41219 0.41923 Eigenvalues --- 0.42478 0.42563 0.44184 0.44752 0.44948 Eigenvalues --- 0.45423 0.45920 0.46093 0.46131 0.47906 Eigenvalues --- 0.48111 0.49732 0.50436 0.50603 0.50953 Eigenvalues --- 0.52486 0.53095 0.53460 0.54426 0.55373 Eigenvalues --- 0.58734 0.64789 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.68636814D-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: 0.47018 0.52982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002159 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 -0.00000 0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 0.00000 -0.00000 0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 -0.00000 0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 0.00000 1.91141 A6 2.11259 0.00000 -0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 -0.00000 0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 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-0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-5.904401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178106 5.331332 7.730134 2 9 0 -0.352823 7.444796 1.377609 3 9 0 2.907619 10.175719 4.807865 4 8 0 2.678589 5.922072 5.014924 5 1 0 1.729876 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657570 7 7 0 4.960970 8.133034 2.522917 8 7 0 4.759209 7.181684 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995531 11 6 0 5.252195 7.403798 1.456854 12 6 0 4.934365 5.954320 2.939270 13 6 0 4.383981 7.547947 4.830523 14 6 0 2.867210 7.325246 5.116054 15 6 0 1.980875 8.110981 4.082104 16 6 0 1.171941 7.413924 3.174352 17 6 0 0.426769 8.133835 2.247575 18 6 0 0.414301 9.532608 2.229126 19 6 0 1.242976 10.213565 3.107057 20 6 0 2.014230 9.506326 3.991425 21 6 0 2.512153 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757069 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080253 6.424619 12.164963 27 6 0 0.738706 6.893830 13.426700 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770136 9.173890 12.576465 30 6 0 1.111126 8.694466 11.319399 31 6 0 0.228223 8.761945 14.939582 32 1 0 5.478911 7.860732 0.503270 33 1 0 4.821118 5.044701 3.509834 34 1 0 1.144095 6.332383 3.136365 35 1 0 -0.281971 10.036597 1.560097 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614401 4.611564 9.978873 38 1 0 1.200894 5.356512 12.025061 39 1 0 0.594920 6.199627 14.246740 40 1 0 0.648824 10.238584 12.741191 41 1 0 1.257420 9.383461 10.496443 42 1 0 4.635618 8.596729 4.966888 43 1 0 4.951814 6.938775 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379018 14.720967 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490217 6.637305 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929844 8.457950 7.343725 7.253724 27 C 6.079814 12.110970 9.474138 8.687085 8.590037 28 C 6.791823 12.325313 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126401 6.915314 7.063251 7.031745 31 C 8.218716 13.638168 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705294 5.243160 5.129184 38 H 4.404768 10.960986 8.844523 7.186478 7.080602 39 H 6.762143 12.963919 10.500012 9.468112 9.353794 40 H 7.178476 11.744767 8.248865 9.080057 9.046617 41 H 4.991981 9.460678 5.975847 6.636865 6.639382 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560272 3.911296 3.607674 5.631026 12.997690 17 C 5.287344 4.542554 4.603622 6.676112 13.794623 18 C 5.985901 4.766270 5.095838 6.925847 13.779603 19 C 5.956205 4.300385 4.657749 6.205514 12.996917 20 C 5.277267 3.567314 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368626 8.378149 2.445863 5.401555 26 C 11.311260 10.533172 9.463176 3.728837 4.841880 27 C 12.632742 11.758215 10.733201 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941677 10.131300 4.231624 3.518079 30 C 10.838351 9.618451 8.778779 2.843843 4.842468 31 C 14.456238 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660302 6.103006 7.856585 14.463847 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664339 3.347441 7.724822 38 H 11.152605 10.589523 9.435356 4.086544 5.639627 39 H 13.423669 12.658930 11.586515 5.835936 3.498547 40 H 12.710134 11.288981 10.584225 4.868847 3.501103 41 H 10.255154 8.880145 8.145743 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630653 4.760318 5.902261 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533755 10.009435 8.122223 7.327447 8.305874 27 C 12.802690 11.334568 9.360030 8.589732 9.505046 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118903 10.980982 8.700758 7.966990 8.645798 30 C 10.774231 9.610001 7.357418 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707943 6.866739 38 H 11.501801 9.841127 8.166751 7.374748 8.443106 39 H 13.664605 12.114035 10.239146 9.476274 10.435227 40 H 12.512526 11.523821 9.152574 8.458812 9.015589 41 H 10.079259 9.076882 6.726600 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716472 6.141978 5.531509 4.326479 23 C 6.509809 7.708976 8.311272 7.857960 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924990 9.178725 8.497319 7.470782 26 C 9.045342 10.084793 10.431872 9.819789 8.784986 27 C 10.274669 11.252011 11.508869 10.852187 9.873020 28 C 10.517029 11.393837 11.480833 10.730044 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879748 12.709091 12.735158 11.964346 11.117827 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578452 9.258267 8.873682 7.743908 38 H 9.086740 10.193725 10.677962 10.154976 9.078645 39 H 11.153710 12.155222 12.472548 11.858508 10.868312 40 H 9.988832 10.704918 10.538355 9.652471 8.885885 41 H 7.582835 8.384233 8.311535 7.435879 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315940 6.646483 8.020027 35 H 6.056508 7.139846 9.260538 8.993835 10.036155 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107877 43 H 2.760519 3.459560 5.192565 5.362189 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546143 13.799256 14.025712 13.025320 11.694498 33 H 9.529402 10.882536 11.446182 10.754741 9.384781 34 H 9.029295 10.313610 10.695876 9.865571 8.517192 35 H 11.285621 12.318077 12.237843 11.100070 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316909 9.468590 9.579063 8.554573 7.265397 43 H 7.692827 8.944010 9.302257 8.487187 7.160047 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085426 5.297138 3.913835 0.000000 35 H 13.449746 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458623 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071232 10.193282 38 H 4.586665 12.542895 9.258096 8.942286 11.559307 39 H 2.679547 14.679769 11.596368 11.124732 13.283155 40 H 2.681472 13.369766 11.384305 10.380577 11.221589 41 H 4.602936 10.954596 8.963117 7.968228 9.091457 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562817 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492005 10.401394 8.889882 43 H 3.311284 6.023456 7.659264 9.766455 9.016699 41 42 43 41 H 0.000000 42 H 6.527415 0.000000 43 H 6.649689 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859320420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000030 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1798 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000103 -0.000000276 2 9 -0.000000659 0.000001295 0.000000273 3 9 0.000000429 0.000000034 0.000000200 4 8 -0.000000653 0.000000075 -0.000000250 5 1 -0.000000704 0.000000337 -0.000000161 6 7 -0.000000995 -0.000000224 -0.000000531 7 7 -0.000000353 -0.000000242 -0.000000248 8 7 -0.000000495 -0.000000290 -0.000000345 9 7 0.000000245 -0.000000133 0.000000046 10 7 0.000001442 -0.000000454 0.000000424 11 6 -0.000000667 -0.000000175 -0.000000369 12 6 -0.000000883 -0.000000269 -0.000000486 13 6 -0.000000238 -0.000000348 -0.000000261 14 6 -0.000000269 0.000000011 -0.000000101 15 6 -0.000000193 0.000000382 0.000000067 16 6 -0.000000480 0.000000691 0.000000078 17 6 -0.000000379 0.000000979 0.000000267 18 6 -0.000000016 0.000000988 0.000000421 19 6 0.000000265 0.000000651 0.000000410 20 6 0.000000183 0.000000394 0.000000243 21 6 0.000000014 -0.000000038 -0.000000006 22 6 -0.000000046 -0.000000069 -0.000000058 23 6 -0.000000277 -0.000000174 -0.000000181 24 6 0.000000125 -0.000000174 -0.000000022 25 6 0.000000401 -0.000000244 0.000000071 26 6 0.000000292 -0.000000314 -0.000000006 27 6 0.000000562 -0.000000381 0.000000077 28 6 0.000000945 -0.000000352 0.000000241 29 6 0.000001055 -0.000000274 0.000000327 30 6 0.000000783 -0.000000222 0.000000247 31 6 0.000001207 -0.000000395 0.000000383 32 1 -0.000000652 -0.000000141 -0.000000348 33 1 -0.000001052 -0.000000311 -0.000000591 34 1 -0.000000755 0.000000697 -0.000000026 35 1 0.000000036 0.000001252 0.000000553 36 1 0.000000312 -0.000000057 0.000000111 37 1 -0.000000435 -0.000000212 -0.000000273 38 1 -0.000000004 -0.000000330 -0.000000145 39 1 0.000000469 -0.000000423 0.000000023 40 1 0.000001351 -0.000000267 0.000000473 41 1 0.000000873 -0.000000171 0.000000305 42 1 0.000000044 -0.000000428 -0.000000165 43 1 -0.000000329 -0.000000573 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000006 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 21 22 45 DE= -1.96D-11 DEPred=-5.90D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00319 0.00480 0.00579 0.00850 Eigenvalues --- 0.01215 0.01473 0.01501 0.01617 0.01734 Eigenvalues --- 0.01757 0.01781 0.01949 0.02015 0.02018 Eigenvalues --- 0.02022 0.02068 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02140 0.02160 0.02166 0.02241 Eigenvalues --- 0.02273 0.02320 0.02364 0.02420 0.02446 Eigenvalues --- 0.02501 0.04119 0.04679 0.04828 0.05462 Eigenvalues --- 0.05774 0.06412 0.06489 0.07222 0.07573 Eigenvalues --- 0.07816 0.08209 0.09461 0.12136 0.12876 Eigenvalues --- 0.14791 0.15423 0.15802 0.15932 0.15983 Eigenvalues --- 0.15996 0.16004 0.16006 0.16028 0.16106 Eigenvalues --- 0.16212 0.17506 0.19158 0.19768 0.22030 Eigenvalues --- 0.22694 0.22914 0.23112 0.23253 0.23807 Eigenvalues --- 0.23954 0.24053 0.24306 0.24579 0.24945 Eigenvalues --- 0.25075 0.25096 0.25280 0.25753 0.25983 Eigenvalues --- 0.26684 0.28091 0.31163 0.33089 0.33475 Eigenvalues --- 0.34441 0.34712 0.35021 0.35058 0.35300 Eigenvalues --- 0.35386 0.35408 0.35487 0.35569 0.35716 Eigenvalues --- 0.35902 0.35968 0.36316 0.36930 0.38835 Eigenvalues --- 0.39215 0.39693 0.40457 0.41227 0.41923 Eigenvalues --- 0.42451 0.42537 0.44183 0.44758 0.44944 Eigenvalues --- 0.45418 0.45922 0.46094 0.46132 0.47896 Eigenvalues --- 0.48075 0.49676 0.50435 0.50605 0.50957 Eigenvalues --- 0.52480 0.53085 0.53477 0.54439 0.55398 Eigenvalues --- 0.58709 0.64736 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.91312746D-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= 6.31729013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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D82 -3.08488 0.00000 0.00000 0.00003 0.00003 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.635035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331333 7.730131 2 9 0 -0.352817 7.444811 1.377600 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014922 5 1 0 1.729864 5.728167 4.974032 6 7 0 5.251782 6.053651 1.657574 7 7 0 4.960976 8.133026 2.522922 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995536 11 6 0 5.252199 7.403790 1.456859 12 6 0 4.934359 5.954312 2.939273 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980877 8.110985 4.082102 16 6 0 1.171942 7.413932 3.174347 17 6 0 0.426776 8.133847 2.247568 18 6 0 0.414314 9.532620 2.229119 19 6 0 1.242989 10.213572 3.107053 20 6 0 2.014238 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463633 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080291 6.424621 12.164972 27 6 0 0.738746 6.893831 13.426710 28 6 0 0.581028 8.273688 13.639512 29 6 0 0.770101 9.173886 12.576459 30 6 0 1.111089 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860724 0.503276 33 1 0 4.821106 5.044693 3.509836 34 1 0 1.144092 6.332391 3.136360 35 1 0 -0.281954 10.036612 1.560088 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614385 4.611565 9.978871 38 1 0 1.200964 5.356517 12.025077 39 1 0 0.594991 6.199630 14.246757 40 1 0 0.648761 10.238578 12.741180 41 1 0 1.257353 9.383456 10.496429 42 1 0 4.635619 8.596721 4.966893 43 1 0 4.951806 6.938765 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781457 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306314 5.533393 3.762737 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274544 10 N 9.379017 14.720979 11.618803 11.770279 11.680690 11 C 7.286916 5.605727 4.940634 4.634525 5.252148 12 C 5.562142 5.710923 5.041781 3.065600 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490224 6.637305 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900140 25 C 4.010474 9.852702 7.098532 6.394725 6.340079 26 C 4.697687 10.929867 8.457949 7.343725 7.253732 27 C 6.079813 12.110992 9.474138 8.687084 8.590044 28 C 6.791822 12.325323 9.328920 9.182230 9.104397 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218716 13.638179 10.574955 10.609808 10.524779 32 H 8.337908 5.911563 5.522703 5.652896 6.212155 33 H 4.987842 6.089046 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961020 8.844520 7.186478 7.080614 39 H 6.762142 12.963951 10.500011 9.468112 9.353804 40 H 7.178476 11.744754 8.248871 9.080056 9.046611 41 H 4.991981 9.460657 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691162 12.132026 16 C 4.560270 3.911295 3.607673 5.631029 12.997697 17 C 5.287342 4.542553 4.603620 6.676117 13.794632 18 C 5.985899 4.766269 5.095836 6.925852 13.779614 19 C 5.956203 4.300384 4.657748 6.205518 12.996927 20 C 5.277266 3.567313 3.633362 5.090814 12.186710 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533162 9.463165 3.728837 4.841880 27 C 12.632733 11.758207 10.733191 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941683 10.131305 4.231625 3.518079 30 C 10.838355 9.618457 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374657 4.264645 3.729321 5.830940 13.220861 35 H 6.818776 5.660300 6.103004 7.856591 14.463860 36 H 6.325783 4.810592 4.210312 2.560215 9.754407 37 H 9.195339 8.898963 7.664337 3.347441 7.724820 38 H 11.152589 10.589506 9.435337 4.086543 5.639627 39 H 13.423656 12.658916 11.586501 5.835935 3.498547 40 H 12.710143 11.288992 10.584236 4.868849 3.501102 41 H 10.255166 8.880158 8.145757 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761765 3.851978 2.404427 18 C 5.341670 5.808563 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533745 10.009424 8.122210 7.327445 8.305882 27 C 12.802681 11.334558 9.360019 8.589730 9.505054 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980986 8.700763 7.966992 8.645798 30 C 10.774237 9.610006 7.357425 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565650 3.814172 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542048 5.707943 6.866741 38 H 11.501785 9.841109 8.166730 7.374745 8.443116 39 H 13.664592 12.114021 10.239130 9.476272 10.435237 40 H 12.512536 11.523830 9.152586 8.458815 9.015587 41 H 10.079271 9.076894 6.726616 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141981 5.531511 4.326481 23 C 6.509813 7.708982 8.311277 7.857964 6.714191 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045357 10.084812 10.431891 9.819802 8.784993 27 C 10.274682 11.252030 11.508888 10.852200 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681084 30 C 8.245314 9.114854 9.155384 8.352699 7.427915 31 C 11.879754 12.709101 12.735169 11.964355 11.117833 32 H 5.087662 5.351757 5.605712 5.500787 5.184516 33 H 4.363742 5.517819 6.418842 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086760 10.193753 10.677988 10.154993 9.078654 39 H 11.153729 12.155247 12.472573 11.858526 10.868321 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582823 8.384217 8.311521 7.435870 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993843 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799249 14.025711 13.025325 11.694504 33 H 9.529391 10.882525 11.446178 10.754744 9.384786 34 H 9.029309 10.313624 10.695881 9.865568 8.517188 35 H 11.285644 12.318101 12.237856 11.100069 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468577 9.579060 8.554580 7.265405 43 H 7.692808 8.943993 9.302252 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297137 3.913832 0.000000 35 H 13.449759 6.248120 7.400134 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614813 10.736785 7.233192 7.071236 10.193289 38 H 4.586666 12.542880 9.258077 8.942307 11.559339 39 H 2.679547 14.679757 11.596353 11.124751 13.283186 40 H 2.681472 13.369776 11.384314 10.380569 11.221578 41 H 4.602936 10.954608 8.963129 7.968215 9.091439 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080201 8.491981 10.401375 8.889897 43 H 3.311284 6.023452 7.659232 9.766430 9.016714 41 42 43 41 H 0.000000 42 H 6.527435 0.000000 43 H 6.649711 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858842548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000030 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3495 1192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000523 -0.000000102 -0.000000235 2 9 -0.000000662 0.000001288 0.000000267 3 9 0.000000477 0.000000063 0.000000248 4 8 -0.000000649 0.000000068 -0.000000273 5 1 -0.000000707 0.000000330 -0.000000159 6 7 -0.000000982 -0.000000223 -0.000000519 7 7 -0.000000340 -0.000000239 -0.000000258 8 7 -0.000000490 -0.000000288 -0.000000350 9 7 0.000000244 -0.000000146 0.000000016 10 7 0.000001434 -0.000000450 0.000000432 11 6 -0.000000690 -0.000000179 -0.000000357 12 6 -0.000000879 -0.000000275 -0.000000517 13 6 -0.000000275 -0.000000351 -0.000000263 14 6 -0.000000269 0.000000089 -0.000000127 15 6 -0.000000150 0.000000299 0.000000129 16 6 -0.000000449 0.000000700 0.000000107 17 6 -0.000000399 0.000000989 0.000000233 18 6 -0.000000022 0.000000988 0.000000424 19 6 0.000000252 0.000000726 0.000000397 20 6 0.000000130 0.000000334 0.000000190 21 6 0.000000007 -0.000000045 -0.000000015 22 6 -0.000000040 -0.000000060 -0.000000024 23 6 -0.000000244 -0.000000173 -0.000000220 24 6 0.000000116 -0.000000186 -0.000000010 25 6 0.000000395 -0.000000237 0.000000071 26 6 0.000000292 -0.000000317 -0.000000023 27 6 0.000000538 -0.000000346 0.000000100 28 6 0.000000935 -0.000000357 0.000000273 29 6 0.000001064 -0.000000281 0.000000353 30 6 0.000000797 -0.000000233 0.000000238 31 6 0.000001234 -0.000000418 0.000000327 32 1 -0.000000654 -0.000000143 -0.000000342 33 1 -0.000001054 -0.000000311 -0.000000583 34 1 -0.000000760 0.000000696 -0.000000018 35 1 0.000000036 0.000001244 0.000000559 36 1 0.000000308 -0.000000056 0.000000109 37 1 -0.000000432 -0.000000204 -0.000000281 38 1 -0.000000017 -0.000000329 -0.000000142 39 1 0.000000462 -0.000000423 0.000000014 40 1 0.000001360 -0.000000266 0.000000473 41 1 0.000000882 -0.000000171 0.000000309 42 1 0.000000053 -0.000000430 -0.000000168 43 1 -0.000000327 -0.000000575 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000486 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 0.000000012 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 21 22 46 DE= 2.36D-11 DEPred=-1.64D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00323 0.00483 0.00577 0.00853 Eigenvalues --- 0.01220 0.01473 0.01500 0.01618 0.01734 Eigenvalues --- 0.01757 0.01779 0.01949 0.02015 0.02018 Eigenvalues --- 0.02026 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02166 0.02240 Eigenvalues --- 0.02261 0.02320 0.02367 0.02421 0.02447 Eigenvalues --- 0.02502 0.04123 0.04681 0.04831 0.05462 Eigenvalues --- 0.05769 0.06414 0.06516 0.07239 0.07589 Eigenvalues --- 0.07829 0.08209 0.09464 0.12196 0.12900 Eigenvalues --- 0.14809 0.15449 0.15813 0.15932 0.15984 Eigenvalues --- 0.15996 0.16004 0.16007 0.16029 0.16105 Eigenvalues --- 0.16218 0.17506 0.19235 0.19801 0.22030 Eigenvalues --- 0.22696 0.22922 0.23118 0.23243 0.23805 Eigenvalues --- 0.23957 0.24055 0.24315 0.24575 0.24945 Eigenvalues --- 0.25074 0.25098 0.25286 0.25752 0.25983 Eigenvalues --- 0.26702 0.28102 0.31171 0.33096 0.33494 Eigenvalues --- 0.34441 0.34717 0.35021 0.35069 0.35301 Eigenvalues --- 0.35386 0.35408 0.35487 0.35570 0.35717 Eigenvalues --- 0.35904 0.35968 0.36331 0.36935 0.38872 Eigenvalues --- 0.39232 0.39690 0.40463 0.41221 0.41924 Eigenvalues --- 0.42474 0.42549 0.44190 0.44760 0.44949 Eigenvalues --- 0.45413 0.45927 0.46094 0.46134 0.47907 Eigenvalues --- 0.48100 0.49715 0.50437 0.50605 0.50957 Eigenvalues --- 0.52487 0.53105 0.53475 0.54452 0.55398 Eigenvalues --- 0.58733 0.64800 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.76879853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.77203270D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003875 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 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1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00006 -0.00006 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05654 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.834030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352827 7.444783 1.377615 3 9 0 2.907612 10.175720 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974038 6 7 0 5.251786 6.053666 1.657568 7 7 0 4.960968 8.133040 2.522914 8 7 0 4.759210 7.181690 3.479120 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158449 15.995529 11 6 0 5.252192 7.403805 1.456851 12 6 0 4.934369 5.954327 2.939268 13 6 0 4.383983 7.547952 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980874 8.110977 4.082106 16 6 0 1.171941 7.413918 3.174355 17 6 0 0.426765 8.133826 2.247579 18 6 0 0.414291 9.532599 2.229129 19 6 0 1.242965 10.213559 3.107059 20 6 0 2.014224 9.506323 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080223 6.424617 12.164957 27 6 0 0.738674 6.893829 13.426692 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770164 9.173893 12.576470 30 6 0 1.111155 8.694468 11.319405 31 6 0 0.228220 8.761947 14.939580 32 1 0 5.478906 7.860739 0.503267 33 1 0 4.821125 5.044708 3.509833 34 1 0 1.144099 6.332376 3.136369 35 1 0 -0.281984 10.036584 1.560101 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614413 4.611563 9.978875 38 1 0 1.200839 5.356508 12.025050 39 1 0 0.594864 6.199624 14.246727 40 1 0 0.648875 10.238588 12.741201 41 1 0 1.257473 9.383464 10.496454 42 1 0 4.635616 8.596735 4.966885 43 1 0 4.951819 6.938784 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232076 4.848580 7 N 6.535211 5.479217 3.689147 4.038281 4.715015 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720961 11.618798 11.770279 11.680687 11 C 7.286919 5.605729 4.940634 4.634524 5.252147 12 C 5.562146 5.710924 5.041781 3.065599 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867369 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910993 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202479 2.886051 2.998011 23 C 1.696432 8.490214 6.637304 4.468329 4.398298 24 C 2.575641 8.621214 6.095161 4.931406 4.900137 25 C 4.010475 9.852689 7.098530 6.394726 6.340076 26 C 4.697689 10.929827 8.457951 7.343726 7.253718 27 C 6.079815 12.110953 9.474138 8.687085 8.590032 28 C 6.791824 12.325307 9.328916 9.182231 9.104394 29 C 6.343072 11.387067 8.119333 8.449463 8.401852 30 C 5.033084 10.126408 6.915311 7.063251 7.031749 31 C 8.218717 13.638161 10.574950 10.609808 10.524776 32 H 8.337910 5.911566 5.522703 5.652895 6.212154 33 H 4.987846 6.089047 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460082 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705294 5.243160 5.129183 38 H 4.404769 10.960960 8.844526 7.186479 7.080592 39 H 6.762144 12.963896 10.500013 9.468113 9.353786 40 H 7.178477 11.744780 8.248859 9.080057 9.046623 41 H 4.991981 9.460696 5.975841 6.636866 6.639390 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601791 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631024 12.997686 17 C 5.287344 4.542555 4.603622 6.676110 13.794617 18 C 5.985901 4.766271 5.095838 6.925844 13.779596 19 C 5.956205 4.300386 4.657750 6.205512 12.996911 20 C 5.277267 3.567314 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482188 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533180 9.463185 3.728838 4.841880 27 C 12.632749 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838346 9.618446 8.778773 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022345 34 H 4.374658 4.264646 3.729321 5.830935 13.220852 35 H 6.818779 5.660303 6.103007 7.856582 14.463838 36 H 6.325783 4.810592 4.210312 2.560215 9.754403 37 H 9.195342 8.898966 7.664341 3.347441 7.724825 38 H 11.152618 10.589537 9.435370 4.086546 5.639626 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710126 11.288971 10.584216 4.868846 3.501103 41 H 10.255145 8.880134 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856055 7.184084 5.630655 4.760318 5.902260 24 C 9.063243 7.617461 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533762 10.009443 8.122233 7.327448 8.305869 27 C 12.802696 11.334575 9.360038 8.589733 9.505041 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774227 9.609996 7.357412 6.590908 7.312685 31 C 14.452295 13.192349 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129380 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501814 9.841141 8.166767 7.374751 8.443099 39 H 13.664615 12.114046 10.239158 9.476275 10.435220 40 H 12.512517 11.523813 9.152564 8.458809 9.015591 41 H 10.079249 9.076872 6.726586 5.981323 6.579239 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531508 4.326479 23 C 6.509807 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045332 10.084780 10.431859 9.819780 8.784981 27 C 10.274659 11.251998 11.508855 10.852177 9.873014 28 C 10.517025 11.393832 11.480827 10.730039 9.831528 29 C 9.573855 10.386802 10.359671 9.538039 8.681082 30 C 8.245322 9.114863 9.155391 8.352702 7.427915 31 C 11.879744 12.709086 12.735152 11.964341 11.117824 32 H 5.087663 5.351759 5.605715 5.500789 5.184517 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086724 10.193705 10.677942 10.154963 9.078639 39 H 11.153697 12.155203 12.472529 11.858496 10.868305 40 H 9.988839 10.704928 10.538364 9.652475 8.885886 41 H 7.582846 8.384248 8.311549 7.435888 6.550050 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657932 7.857741 9.900334 10.063748 11.410332 33 H 4.675925 5.288494 6.624132 7.230808 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139845 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529411 10.882544 11.446184 10.754737 9.384777 34 H 9.029285 10.313601 10.695873 9.865574 8.517196 35 H 11.285604 12.318061 12.237836 11.100073 9.949176 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468600 9.579065 8.554567 7.265389 43 H 7.692841 8.944022 9.302260 8.487180 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085423 5.297138 3.913833 0.000000 35 H 13.449738 6.248124 7.400136 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233196 7.071230 10.193279 38 H 4.586665 12.542907 9.258111 8.942270 11.559283 39 H 2.679547 14.679778 11.596380 11.124718 13.283132 40 H 2.681472 13.369757 11.384298 10.380585 11.221600 41 H 4.602936 10.954587 8.963108 7.968239 9.091473 42 H 10.904453 4.601817 3.843737 4.546296 6.153221 43 H 10.678937 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492023 10.401408 8.889869 43 H 3.311284 6.023459 7.659288 9.766473 9.016685 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649671 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859787915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000054 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2237 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2335 1656. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000475 -0.000000098 -0.000000278 2 9 -0.000000661 0.000001295 0.000000272 3 9 0.000000430 0.000000035 0.000000188 4 8 -0.000000673 0.000000090 -0.000000219 5 1 -0.000000681 0.000000345 -0.000000164 6 7 -0.000000998 -0.000000199 -0.000000504 7 7 -0.000000363 -0.000000254 -0.000000271 8 7 -0.000000506 -0.000000296 -0.000000293 9 7 0.000000249 -0.000000124 0.000000060 10 7 0.000001441 -0.000000444 0.000000450 11 6 -0.000000646 -0.000000173 -0.000000419 12 6 -0.000000882 -0.000000285 -0.000000503 13 6 -0.000000228 -0.000000359 -0.000000247 14 6 -0.000000240 -0.000000043 -0.000000080 15 6 -0.000000220 0.000000458 0.000000048 16 6 -0.000000493 0.000000691 0.000000068 17 6 -0.000000385 0.000000944 0.000000258 18 6 -0.000000004 0.000001017 0.000000421 19 6 0.000000298 0.000000616 0.000000440 20 6 0.000000155 0.000000397 0.000000236 21 6 0.000000009 -0.000000052 -0.000000017 22 6 -0.000000058 -0.000000067 -0.000000094 23 6 -0.000000303 -0.000000162 -0.000000156 24 6 0.000000112 -0.000000193 -0.000000034 25 6 0.000000412 -0.000000250 0.000000086 26 6 0.000000287 -0.000000317 -0.000000012 27 6 0.000000572 -0.000000366 0.000000086 28 6 0.000000942 -0.000000337 0.000000259 29 6 0.000001039 -0.000000281 0.000000336 30 6 0.000000785 -0.000000221 0.000000254 31 6 0.000001212 -0.000000417 0.000000322 32 1 -0.000000652 -0.000000138 -0.000000347 33 1 -0.000001053 -0.000000301 -0.000000591 34 1 -0.000000753 0.000000701 -0.000000028 35 1 0.000000028 0.000001250 0.000000548 36 1 0.000000324 -0.000000057 0.000000105 37 1 -0.000000432 -0.000000210 -0.000000269 38 1 0.000000009 -0.000000329 -0.000000150 39 1 0.000000471 -0.000000421 0.000000019 40 1 0.000001349 -0.000000275 0.000000469 41 1 0.000000869 -0.000000171 0.000000300 42 1 0.000000044 -0.000000430 -0.000000160 43 1 -0.000000329 -0.000000571 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000485 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 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 21 22 47 DE= -7.73D-12 DEPred=-4.83D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00314 0.00478 0.00578 0.00850 Eigenvalues --- 0.01215 0.01472 0.01502 0.01617 0.01734 Eigenvalues --- 0.01757 0.01783 0.01949 0.02015 0.02018 Eigenvalues --- 0.02024 0.02066 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02141 0.02160 0.02166 0.02241 Eigenvalues --- 0.02275 0.02320 0.02366 0.02421 0.02447 Eigenvalues --- 0.02503 0.04124 0.04673 0.04829 0.05461 Eigenvalues --- 0.05770 0.06413 0.06497 0.07214 0.07560 Eigenvalues --- 0.07816 0.08209 0.09463 0.12130 0.12859 Eigenvalues --- 0.14742 0.15428 0.15804 0.15930 0.15983 Eigenvalues --- 0.15996 0.16004 0.16006 0.16029 0.16105 Eigenvalues --- 0.16215 0.17496 0.19123 0.19784 0.22029 Eigenvalues --- 0.22694 0.22912 0.23107 0.23246 0.23806 Eigenvalues --- 0.23956 0.24055 0.24311 0.24579 0.24944 Eigenvalues --- 0.25076 0.25097 0.25276 0.25754 0.26002 Eigenvalues --- 0.26686 0.28116 0.31168 0.33105 0.33482 Eigenvalues --- 0.34441 0.34713 0.35021 0.35061 0.35300 Eigenvalues --- 0.35386 0.35408 0.35487 0.35570 0.35717 Eigenvalues --- 0.35903 0.35969 0.36322 0.36936 0.38842 Eigenvalues --- 0.39233 0.39703 0.40467 0.41214 0.41923 Eigenvalues --- 0.42464 0.42525 0.44190 0.44761 0.44944 Eigenvalues --- 0.45410 0.45923 0.46096 0.46134 0.47889 Eigenvalues --- 0.48067 0.49661 0.50437 0.50607 0.50959 Eigenvalues --- 0.52481 0.53090 0.53484 0.54467 0.55418 Eigenvalues --- 0.58714 0.64761 1.25698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.50823195D-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= 6.73040518D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004719 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.408446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178087 5.331333 7.730130 2 9 0 -0.352814 7.444816 1.377595 3 9 0 2.907629 10.175718 4.807867 4 8 0 2.678573 5.922072 5.014922 5 1 0 1.729859 5.728169 4.974030 6 7 0 5.251780 6.053649 1.657575 7 7 0 4.960978 8.133024 2.522925 8 7 0 4.759206 7.181674 3.479127 9 7 0 1.858163 7.717756 8.755143 10 7 0 -0.058478 9.158442 15.995538 11 6 0 5.252201 7.403788 1.456862 12 6 0 4.934355 5.954310 2.939273 13 6 0 4.383977 7.547937 4.830528 14 6 0 2.867202 7.325245 5.116053 15 6 0 1.980877 8.110986 4.082101 16 6 0 1.171942 7.413934 3.174345 17 6 0 0.426779 8.133850 2.247564 18 6 0 0.414319 9.532623 2.229115 19 6 0 1.242995 10.213575 3.107051 20 6 0 2.014240 9.506331 3.991422 21 6 0 2.512145 7.838987 6.463632 22 6 0 2.175576 7.115837 7.593915 23 6 0 1.757054 5.490076 9.365799 24 6 0 1.630327 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080306 6.424622 12.164976 27 6 0 0.738762 6.893832 13.426714 28 6 0 0.581030 8.273687 13.639513 29 6 0 0.770088 9.173885 12.576457 30 6 0 1.111075 8.694462 11.319389 31 6 0 0.228232 8.761941 14.939588 32 1 0 5.478925 7.860723 0.503280 33 1 0 4.821099 5.044691 3.509835 34 1 0 1.144091 6.332393 3.136357 35 1 0 -0.281946 10.036617 1.560083 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614378 4.611566 9.978870 38 1 0 1.200990 5.356519 12.025082 39 1 0 0.595019 6.199631 14.246764 40 1 0 0.648737 10.238576 12.741175 41 1 0 1.257328 9.383455 10.496424 42 1 0 4.635619 8.596717 4.966895 43 1 0 4.951803 6.938761 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973752 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781453 5.693052 4.232078 4.848581 7 N 6.535208 5.479215 3.689147 4.038283 4.715016 8 N 5.306313 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706564 4.766964 4.229279 4.274545 10 N 9.379016 14.720985 11.618805 11.770278 11.680692 11 C 7.286916 5.605725 4.940633 4.634527 5.252149 12 C 5.562142 5.710919 5.041780 3.065601 3.802653 13 C 4.264619 5.862641 3.014192 2.363437 3.221256 14 C 3.359161 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109280 2.356723 3.648076 2.807724 2.528229 17 C 6.401540 1.356238 4.108405 4.197714 3.862503 18 C 7.143030 2.381705 3.644191 5.091527 4.872276 19 C 6.788486 3.633682 2.380172 4.910993 4.882777 20 C 5.606728 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718900 4.202480 2.886050 2.998013 23 C 1.696432 8.490227 6.637305 4.468327 4.398303 24 C 2.575641 8.621229 6.095162 4.931404 4.900142 25 C 4.010474 9.852707 7.098532 6.394725 6.340081 26 C 4.697687 10.929878 8.457948 7.343724 7.253735 27 C 6.079813 12.111003 9.474138 8.687084 8.590047 28 C 6.791822 12.325329 9.328920 9.182230 9.104398 29 C 6.343071 11.387058 8.119343 8.449462 8.401846 30 C 5.033084 10.126394 6.915320 7.063250 7.031741 31 C 8.218715 13.638185 10.574956 10.609807 10.524780 32 H 8.337908 5.911563 5.522702 5.652897 6.212156 33 H 4.987842 6.089041 5.627939 2.761431 3.488090 34 H 4.813941 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126590 2.217386 3.386423 3.658141 37 H 2.427481 9.267097 7.705295 5.243159 5.129188 38 H 4.404766 10.961035 8.844518 7.186477 7.080619 39 H 6.762142 12.963965 10.500010 9.468112 9.353809 40 H 7.178476 11.744750 8.248874 9.080056 9.046610 41 H 4.991981 9.460651 5.975856 6.636864 6.639370 42 H 4.933322 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760032 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601787 14.413803 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123802 14 C 4.389105 3.429391 2.505956 3.796735 11.414175 15 C 4.561772 3.363409 2.991038 4.691163 12.132028 16 C 4.560268 3.911296 3.607672 5.631032 12.997701 17 C 5.287339 4.542553 4.603619 6.676120 13.794638 18 C 5.985895 4.766268 5.095835 6.925855 13.779620 19 C 5.956200 4.300383 4.657747 6.205520 12.996931 20 C 5.277264 3.567313 3.633361 5.090815 12.186713 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769889 5.874357 4.859110 1.345923 8.930314 23 C 8.482184 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058383 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378144 2.445864 5.401555 26 C 11.311246 10.533158 9.463160 3.728836 4.841880 27 C 12.632730 11.758203 10.733187 4.873960 3.516092 28 C 13.050338 11.949154 11.040067 5.079094 2.596654 29 C 12.208334 10.941684 10.131306 4.231626 3.518079 30 C 10.838357 9.618459 8.778787 2.843845 4.842468 31 C 14.456235 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012413 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374655 4.264645 3.729320 5.830943 13.220865 35 H 6.818772 5.660299 6.103003 7.856594 14.463868 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898962 7.664336 3.347441 7.724818 38 H 11.152583 10.589499 9.435329 4.086542 5.639627 39 H 13.423651 12.658910 11.586495 5.835935 3.498547 40 H 12.710146 11.288995 10.584240 4.868850 3.501102 41 H 10.255170 8.880163 8.145762 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999210 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042464 3.616360 2.579148 1.401527 17 C 4.943976 5.054414 4.761765 3.851978 2.404427 18 C 5.341668 5.808560 5.144366 4.384468 2.812243 19 C 5.166407 5.638761 4.465620 3.875124 2.432298 20 C 4.618341 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455183 22 C 6.871096 5.534049 3.563713 2.581084 3.655279 23 C 8.856051 7.184079 5.630648 4.760317 5.902265 24 C 9.063239 7.617456 5.678451 4.816678 5.815368 25 C 10.428730 9.044101 6.999565 6.188548 7.093480 26 C 11.533742 10.009420 8.122205 7.327444 8.305885 27 C 12.802678 11.334554 9.360014 8.589730 9.505057 28 C 13.076451 11.782448 9.622232 8.875556 9.660754 29 C 12.118910 10.980987 8.700765 7.966993 8.645799 30 C 10.774239 9.610008 7.357427 6.590912 7.312684 31 C 14.452292 13.192343 10.997141 10.272784 11.017283 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218592 34 H 4.565650 3.814170 3.852872 2.806077 2.181292 35 H 6.129374 6.765884 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898173 6.542047 5.707943 6.866742 38 H 11.501779 9.841102 8.166721 7.374743 8.443119 39 H 13.664587 12.114015 10.239123 9.476271 10.435241 40 H 12.512539 11.523833 9.152590 8.458816 9.015587 41 H 10.079275 9.076899 6.726622 5.981330 6.579228 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141983 5.531512 4.326482 23 C 6.509815 7.708984 8.311280 7.857966 6.714192 24 C 6.612406 7.703799 8.076892 7.457417 6.354260 25 C 7.921770 8.925002 9.178737 8.497328 7.470788 26 C 9.045363 10.084821 10.431900 9.819808 8.784996 27 C 10.274689 11.252038 11.508896 10.852206 9.873030 28 C 10.517039 11.393851 11.480849 10.730057 9.831539 29 C 9.573851 10.386797 10.359669 9.538041 8.681086 30 C 8.245314 9.114853 9.155384 8.352700 7.427916 31 C 11.879758 12.709106 12.735175 11.964360 11.117835 32 H 5.087662 5.351757 5.605710 5.500785 5.184515 33 H 4.363739 5.517815 6.418839 6.299399 5.293073 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879740 4.877886 3.927052 2.710290 37 H 7.372285 8.578460 9.258275 8.873687 7.743911 38 H 9.086768 10.193764 10.677999 10.155001 9.078657 39 H 11.153737 12.155258 12.472585 11.858534 10.868325 40 H 9.988823 10.704906 10.538346 9.652467 8.885886 41 H 7.582819 8.384212 8.311516 7.435868 6.550043 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247255 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280511 2.804901 29 C 6.494870 5.571057 4.985265 3.769285 2.428571 30 C 5.125740 4.183824 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713339 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410328 33 H 4.675925 5.288492 6.624127 7.230802 8.677641 34 H 3.900277 4.641936 6.315946 6.646491 8.020035 35 H 6.056510 7.139852 9.260548 8.993847 10.036170 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866237 2.720079 2.752464 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211041 5.930411 4.636519 3.411703 41 H 4.497039 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912715 7.107871 43 H 2.760518 3.459557 5.192558 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546131 13.799245 14.025710 13.025327 11.694505 33 H 9.529387 10.882522 11.446177 10.754746 9.384788 34 H 9.029316 10.313630 10.695885 9.865569 8.517188 35 H 11.285654 12.318112 12.237863 11.100071 9.949168 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226472 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316887 9.468571 9.579057 8.554582 7.265407 43 H 7.692800 8.943986 9.302249 8.487197 7.160059 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085436 5.297138 3.913829 0.000000 35 H 13.449767 6.248118 7.400130 4.270772 0.000000 36 H 8.658572 6.852049 5.458622 4.524224 5.861571 37 H 6.614812 10.736785 7.233192 7.071238 10.193292 38 H 4.586666 12.542874 9.258070 8.942316 11.559353 39 H 2.679547 14.679752 11.596347 11.124759 13.283200 40 H 2.681471 13.369779 11.384317 10.380567 11.221577 41 H 4.602936 10.954612 8.963134 7.968211 9.091434 42 H 10.904446 4.601816 3.843738 4.546295 6.153221 43 H 10.678926 5.144807 2.777611 4.542113 7.266838 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628500 2.216490 0.000000 39 H 8.348202 4.666472 2.452327 0.000000 40 H 6.562825 6.342400 4.965103 4.310772 0.000000 41 H 4.130478 4.813135 4.307689 4.963914 2.478008 42 H 2.690881 7.080199 8.491971 10.401367 8.889902 43 H 3.311284 6.023450 7.659220 9.766420 9.016720 41 42 43 41 H 0.000000 42 H 6.527442 0.000000 43 H 6.649719 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098735 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858871588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000066 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2610 1225. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000546 -0.000000136 -0.000000243 2 9 -0.000000649 0.000001301 0.000000281 3 9 0.000000489 0.000000054 0.000000268 4 8 -0.000000653 0.000000038 -0.000000319 5 1 -0.000000693 0.000000340 -0.000000146 6 7 -0.000000961 -0.000000245 -0.000000493 7 7 -0.000000322 -0.000000225 -0.000000271 8 7 -0.000000494 -0.000000294 -0.000000346 9 7 0.000000232 -0.000000173 0.000000015 10 7 0.000001431 -0.000000452 0.000000423 11 6 -0.000000721 -0.000000163 -0.000000344 12 6 -0.000000876 -0.000000287 -0.000000558 13 6 -0.000000289 -0.000000352 -0.000000277 14 6 -0.000000236 0.000000103 -0.000000138 15 6 -0.000000137 0.000000300 0.000000158 16 6 -0.000000469 0.000000717 0.000000076 17 6 -0.000000408 0.000000941 0.000000214 18 6 -0.000000006 0.000001025 0.000000444 19 6 0.000000288 0.000000671 0.000000441 20 6 0.000000078 0.000000381 0.000000128 21 6 -0.000000005 -0.000000026 -0.000000014 22 6 -0.000000031 -0.000000016 -0.000000000 23 6 -0.000000223 -0.000000142 -0.000000206 24 6 0.000000117 -0.000000203 0.000000013 25 6 0.000000383 -0.000000245 0.000000069 26 6 0.000000307 -0.000000316 -0.000000059 27 6 0.000000539 -0.000000404 0.000000098 28 6 0.000000938 -0.000000365 0.000000243 29 6 0.000001077 -0.000000240 0.000000302 30 6 0.000000797 -0.000000254 0.000000230 31 6 0.000001220 -0.000000388 0.000000424 32 1 -0.000000655 -0.000000145 -0.000000340 33 1 -0.000001059 -0.000000307 -0.000000574 34 1 -0.000000758 0.000000692 0.000000002 35 1 0.000000024 0.000001237 0.000000555 36 1 0.000000305 -0.000000046 0.000000100 37 1 -0.000000433 -0.000000203 -0.000000291 38 1 -0.000000023 -0.000000316 -0.000000130 39 1 0.000000461 -0.000000422 0.000000025 40 1 0.000001358 -0.000000264 0.000000480 41 1 0.000000882 -0.000000171 0.000000313 42 1 0.000000062 -0.000000429 -0.000000169 43 1 -0.000000340 -0.000000573 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000487 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 0.000000019 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 21 22 48 DE= -2.73D-12 DEPred=-8.41D-12 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00318 0.00485 0.00576 0.00853 Eigenvalues --- 0.01221 0.01473 0.01501 0.01617 0.01734 Eigenvalues --- 0.01758 0.01780 0.01949 0.02015 0.02018 Eigenvalues --- 0.02027 0.02073 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02167 0.02240 Eigenvalues --- 0.02262 0.02320 0.02370 0.02422 0.02447 Eigenvalues --- 0.02504 0.04129 0.04680 0.04833 0.05462 Eigenvalues --- 0.05765 0.06414 0.06522 0.07235 0.07585 Eigenvalues --- 0.07824 0.08209 0.09466 0.12185 0.12885 Eigenvalues --- 0.14785 0.15457 0.15817 0.15932 0.15984 Eigenvalues --- 0.15996 0.16004 0.16006 0.16030 0.16104 Eigenvalues --- 0.16221 0.17498 0.19233 0.19808 0.22029 Eigenvalues --- 0.22694 0.22924 0.23113 0.23239 0.23804 Eigenvalues --- 0.23960 0.24059 0.24323 0.24575 0.24945 Eigenvalues --- 0.25075 0.25099 0.25295 0.25752 0.25994 Eigenvalues --- 0.26707 0.28127 0.31179 0.33110 0.33506 Eigenvalues --- 0.34441 0.34716 0.35021 0.35069 0.35301 Eigenvalues --- 0.35387 0.35409 0.35488 0.35571 0.35718 Eigenvalues --- 0.35905 0.35970 0.36339 0.36944 0.38882 Eigenvalues --- 0.39248 0.39705 0.40439 0.41235 0.41925 Eigenvalues --- 0.42490 0.42533 0.44198 0.44769 0.44948 Eigenvalues --- 0.45400 0.45930 0.46097 0.46136 0.47917 Eigenvalues --- 0.48093 0.49703 0.50443 0.50619 0.50960 Eigenvalues --- 0.52485 0.53098 0.53486 0.54485 0.55419 Eigenvalues --- 0.58742 0.64850 1.25690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.16256091D-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: 0.57584 0.42416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002000 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 -0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 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0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-4.226707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331333 7.730132 2 9 0 -0.352821 7.444803 1.377605 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678584 5.922073 5.014923 5 1 0 1.729870 5.728165 4.974034 6 7 0 5.251784 6.053655 1.657572 7 7 0 4.960973 8.133030 2.522918 8 7 0 4.759208 7.181680 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403793 1.456856 12 6 0 4.934363 5.954316 2.939272 13 6 0 4.383980 7.547943 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413928 3.174350 17 6 0 0.426772 8.133841 2.247572 18 6 0 0.414307 9.532614 2.229123 19 6 0 1.242982 10.213569 3.107056 20 6 0 2.014234 9.506329 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080271 6.424620 12.164968 27 6 0 0.738725 6.893831 13.426704 28 6 0 0.581025 8.273688 13.639510 29 6 0 0.770119 9.173888 12.576462 30 6 0 1.111108 8.694464 11.319395 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860727 0.503273 33 1 0 4.821113 5.044697 3.509836 34 1 0 1.144093 6.332387 3.136363 35 1 0 -0.281964 10.036604 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614394 4.611565 9.978872 38 1 0 1.200927 5.356514 12.025068 39 1 0 0.594953 6.199628 14.246748 40 1 0 0.648794 10.238581 12.741186 41 1 0 1.257389 9.383459 10.496436 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951810 6.938771 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715014 8 N 5.306315 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706558 4.766964 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637305 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340078 26 C 4.697688 10.929854 8.457949 7.343725 7.253727 27 C 6.079814 12.110980 9.474138 8.687085 8.590040 28 C 6.791823 12.325317 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119339 8.449462 8.401847 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638172 10.574954 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987843 6.089049 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705294 5.243160 5.129185 38 H 4.404768 10.961001 8.844522 7.186478 7.080607 39 H 6.762143 12.963934 10.500011 9.468112 9.353799 40 H 7.178476 11.744760 8.248868 9.080057 9.046614 41 H 4.991981 9.460668 5.975850 6.636865 6.639378 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911295 3.607674 5.631027 12.997693 17 C 5.287345 4.542553 4.603621 6.676114 13.794627 18 C 5.985901 4.766269 5.095838 6.925849 13.779607 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482185 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058386 7.012671 1.343980 6.877137 25 C 10.320427 9.368626 8.378147 2.445863 5.401555 26 C 11.311255 10.533168 9.463171 3.728837 4.841880 27 C 12.632738 11.758212 10.733196 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231625 3.518079 30 C 10.838353 9.618454 8.778782 2.843844 4.842468 31 C 14.456237 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856587 14.463852 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152597 10.589515 9.435347 4.086544 5.639627 39 H 13.423663 12.658924 11.586509 5.835936 3.498547 40 H 12.710138 11.288986 10.584231 4.868848 3.501103 41 H 10.255160 8.880151 8.145750 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531236 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184081 5.630652 4.760317 5.902262 24 C 9.063241 7.617458 5.678455 4.816679 5.815365 25 C 10.428732 9.044103 6.999569 6.188548 7.093477 26 C 11.533750 10.009429 8.122217 7.327446 8.305878 27 C 12.802686 11.334563 9.360025 8.589731 9.505049 28 C 13.076453 11.782450 9.622235 8.875556 9.660749 29 C 12.118906 10.980983 8.700761 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312683 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542050 5.707943 6.866740 38 H 11.501793 9.841118 8.166741 7.374747 8.443110 39 H 13.664599 12.114028 10.239138 9.476273 10.435232 40 H 12.512531 11.523825 9.152579 8.458813 9.015588 41 H 10.079264 9.076888 6.726608 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045349 10.084802 10.431881 9.819795 8.784989 27 C 10.274675 11.252019 11.508877 10.852193 9.873023 28 C 10.517031 11.393841 11.480837 10.730048 9.831534 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114855 9.155385 8.352700 7.427915 31 C 11.879750 12.709095 12.735163 11.964350 11.117830 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363745 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873684 7.743909 38 H 9.086749 10.193738 10.677974 10.154984 9.078649 39 H 11.153718 12.155233 12.472559 11.858516 10.868316 40 H 9.988828 10.704912 10.538351 9.652468 8.885885 41 H 7.582829 8.384225 8.311528 7.435875 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410330 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641933 6.315942 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760518 3.459559 5.192563 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025323 11.694501 33 H 9.529396 10.882531 11.446180 10.754742 9.384783 34 H 9.029301 10.313616 10.695878 9.865569 8.517189 35 H 11.285631 12.318088 12.237848 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316902 9.468585 9.579062 8.554577 7.265401 43 H 7.692818 8.944002 9.302255 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085429 5.297137 3.913835 0.000000 35 H 13.449751 6.248122 7.400137 4.270772 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736785 7.233193 7.071234 10.193285 38 H 4.586665 12.542888 9.258086 8.942295 11.559321 39 H 2.679547 14.679763 11.596360 11.124740 13.283169 40 H 2.681472 13.369771 11.384309 10.380573 11.221583 41 H 4.602936 10.954602 8.963122 7.968221 9.091448 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562820 6.342403 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491994 10.401386 8.889890 43 H 3.311284 6.023454 7.659249 9.766443 9.016706 41 42 43 41 H 0.000000 42 H 6.527425 0.000000 43 H 6.649699 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858998092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000027 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2871 1384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 3 cycles NFock= 3 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 -0.000000479 -0.000000108 -0.000000343 2 9 -0.000000640 0.000001319 0.000000302 3 9 0.000000470 0.000000058 0.000000228 4 8 -0.000000631 0.000000094 -0.000000247 5 1 -0.000000729 0.000000329 -0.000000158 6 7 -0.000000990 -0.000000214 -0.000000564 7 7 -0.000000358 -0.000000273 -0.000000227 8 7 -0.000000491 -0.000000258 -0.000000353 9 7 0.000000246 0.000000000 0.000000024 10 7 0.000001430 -0.000000437 0.000000472 11 6 -0.000000665 -0.000000181 -0.000000369 12 6 -0.000000887 -0.000000250 -0.000000468 13 6 -0.000000245 -0.000000361 -0.000000289 14 6 -0.000000236 0.000000020 -0.000000189 15 6 -0.000000249 0.000000387 0.000000021 16 6 -0.000000483 0.000000704 0.000000078 17 6 -0.000000330 0.000001110 0.000000291 18 6 0.000000085 0.000001149 0.000000536 19 6 0.000000180 0.000000161 0.000000324 20 6 0.000000072 0.000000547 0.000000149 21 6 0.000000042 -0.000000019 -0.000000079 22 6 -0.000000060 -0.000000143 -0.000000029 23 6 -0.000000289 -0.000000220 -0.000000131 24 6 0.000000111 -0.000000250 0.000000042 25 6 0.000000400 -0.000000226 0.000000075 26 6 0.000000275 -0.000000334 0.000000072 27 6 0.000000542 -0.000000239 0.000000116 28 6 0.000000927 -0.000000339 0.000000314 29 6 0.000001031 -0.000000351 0.000000446 30 6 0.000000774 -0.000000167 0.000000271 31 6 0.000001274 -0.000000485 0.000000136 32 1 -0.000000652 -0.000000143 -0.000000345 33 1 -0.000001054 -0.000000324 -0.000000586 34 1 -0.000000753 0.000000702 -0.000000023 35 1 0.000000064 0.000001217 0.000000586 36 1 0.000000308 -0.000000007 0.000000122 37 1 -0.000000442 -0.000000246 -0.000000248 38 1 0.000000007 -0.000000352 -0.000000158 39 1 0.000000481 -0.000000421 -0.000000004 40 1 0.000001352 -0.000000280 0.000000453 41 1 0.000000873 -0.000000165 0.000000284 42 1 0.000000043 -0.000000423 -0.000000158 43 1 -0.000000323 -0.000000582 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000046 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 21 22 49 DE= 2.82D-11 DEPred=-4.23D-12 R=-6.67D+00 Trust test=-6.67D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00306 0.00481 0.00581 0.00850 Eigenvalues --- 0.01216 0.01473 0.01502 0.01615 0.01734 Eigenvalues --- 0.01757 0.01784 0.01949 0.02015 0.02018 Eigenvalues --- 0.02026 0.02064 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02142 0.02160 0.02166 0.02241 Eigenvalues --- 0.02278 0.02322 0.02369 0.02421 0.02447 Eigenvalues --- 0.02504 0.04135 0.04675 0.04829 0.05464 Eigenvalues --- 0.05766 0.06417 0.06499 0.07210 0.07572 Eigenvalues --- 0.07808 0.08209 0.09464 0.12005 0.12824 Eigenvalues --- 0.14765 0.15451 0.15806 0.15928 0.15984 Eigenvalues --- 0.15996 0.16005 0.16006 0.16029 0.16106 Eigenvalues --- 0.16215 0.17476 0.19198 0.19792 0.22027 Eigenvalues --- 0.22688 0.22900 0.23088 0.23239 0.23810 Eigenvalues --- 0.23958 0.24054 0.24319 0.24580 0.24945 Eigenvalues --- 0.25078 0.25099 0.25285 0.25754 0.26008 Eigenvalues --- 0.26692 0.28143 0.31180 0.33131 0.33485 Eigenvalues --- 0.34440 0.34706 0.35020 0.35079 0.35299 Eigenvalues --- 0.35387 0.35409 0.35494 0.35571 0.35726 Eigenvalues --- 0.35900 0.35970 0.36328 0.36962 0.38862 Eigenvalues --- 0.39251 0.39717 0.40510 0.41170 0.41918 Eigenvalues --- 0.42422 0.42495 0.44200 0.44766 0.44938 Eigenvalues --- 0.45402 0.45919 0.46093 0.46137 0.48030 Eigenvalues --- 0.48240 0.49700 0.50441 0.50603 0.50967 Eigenvalues --- 0.52458 0.53094 0.53486 0.54576 0.55435 Eigenvalues --- 0.58719 0.64790 1.25714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.42259093D-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= 6.75872241D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23782 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08723 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.507396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178078 5.331333 7.730129 2 9 0 -0.352809 7.444827 1.377588 3 9 0 2.907635 10.175718 4.807868 4 8 0 2.678565 5.922073 5.014921 5 1 0 1.729850 5.728172 4.974028 6 7 0 5.251778 6.053643 1.657578 7 7 0 4.960983 8.133019 2.522929 8 7 0 4.759205 7.181668 3.479130 9 7 0 1.858161 7.717756 8.755143 10 7 0 -0.058473 9.158440 15.995540 11 6 0 5.252205 7.403782 1.456865 12 6 0 4.934350 5.954304 2.939275 13 6 0 4.383974 7.547932 4.830530 14 6 0 2.867199 7.325245 5.116053 15 6 0 1.980878 8.110989 4.082099 16 6 0 1.171943 7.413941 3.174341 17 6 0 0.426784 8.133859 2.247559 18 6 0 0.414329 9.532632 2.229111 19 6 0 1.243004 10.213579 3.107048 20 6 0 2.014246 9.506334 3.991421 21 6 0 2.512142 7.838987 6.463632 22 6 0 2.175571 7.115837 7.593914 23 6 0 1.757047 5.490076 9.365798 24 6 0 1.630325 6.838447 9.745692 25 6 0 1.269881 7.315619 11.094900 26 6 0 1.080333 6.424624 12.164983 27 6 0 0.738791 6.893833 13.426722 28 6 0 0.581032 8.273686 13.639515 29 6 0 0.770063 9.173882 12.576452 30 6 0 1.111048 8.694460 11.319384 31 6 0 0.228237 8.761940 14.939590 32 1 0 5.478932 7.860717 0.503284 33 1 0 4.821089 5.044685 3.509836 34 1 0 1.144088 6.332400 3.136352 35 1 0 -0.281933 10.036628 1.560077 36 1 0 2.512605 8.915723 6.589207 37 1 0 1.614369 4.611566 9.978869 38 1 0 1.201041 5.356522 12.025094 39 1 0 0.595071 6.199633 14.246777 40 1 0 0.648691 10.238571 12.741166 41 1 0 1.257280 9.383451 10.496414 42 1 0 4.635620 8.596711 4.966898 43 1 0 4.951797 6.938754 5.537284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157306 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820369 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781451 5.693052 4.232078 4.848582 7 N 6.535207 5.479215 3.689147 4.038284 4.715018 8 N 5.306312 5.533391 3.762737 2.876507 3.677548 9 N 2.616872 7.706569 4.766965 4.229280 4.274546 10 N 9.379016 14.720993 11.618806 11.770279 11.680692 11 C 7.286915 5.605724 4.940633 4.634527 5.252150 12 C 5.562140 5.710917 5.041781 3.065600 3.802653 13 C 4.264617 5.862640 3.014192 2.363437 3.221256 14 C 3.359162 4.935470 2.867370 1.419402 1.965801 15 C 4.590588 3.633765 2.376705 2.479572 2.556632 16 C 5.109282 2.356723 3.648076 2.807724 2.528230 17 C 6.401543 1.356238 4.108405 4.197714 3.862505 18 C 7.143033 2.381705 3.644191 5.091527 4.872277 19 C 6.788488 3.633681 2.380172 4.910992 4.882777 20 C 5.606729 4.084714 1.383042 3.786265 3.914193 21 C 2.829124 5.850739 2.891069 2.408531 2.699340 22 C 1.789697 6.718902 4.202481 2.886050 2.998013 23 C 1.696432 8.490233 6.637306 4.468328 4.398304 24 C 2.575641 8.621235 6.095163 4.931405 4.900143 25 C 4.010474 9.852714 7.098533 6.394725 6.340081 26 C 4.697687 10.929896 8.457948 7.343725 7.253741 27 C 6.079813 12.111021 9.474138 8.687084 8.590052 28 C 6.791822 12.325337 9.328922 9.182230 9.104399 29 C 6.343071 11.387056 8.119346 8.449462 8.401843 30 C 5.033084 10.126390 6.915323 7.063250 7.031737 31 C 8.218715 13.638193 10.574958 10.609807 10.524781 32 H 8.337907 5.911562 5.522702 5.652898 6.212158 33 H 4.987839 6.089038 5.627939 2.761430 3.488090 34 H 4.813944 2.563484 4.546995 2.460083 2.021203 35 H 8.140086 2.599184 4.554211 6.134335 5.853642 36 H 3.776435 6.126590 2.217387 3.386423 3.658140 37 H 2.427482 9.267103 7.705296 5.243160 5.129189 38 H 4.404766 10.961061 8.844516 7.186478 7.080629 39 H 6.762142 12.963989 10.500010 9.468113 9.353816 40 H 7.178476 11.744740 8.248879 9.080056 9.046604 41 H 4.991981 9.460636 5.975861 6.636864 6.639362 42 H 4.933320 6.252552 2.346164 3.314522 4.083144 43 H 3.884055 6.760032 3.897254 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041228 6.974270 6.044813 0.000000 10 N 15.601785 14.413802 13.556481 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054997 15.577394 12 C 1.324152 2.218299 1.352236 6.811536 14.340879 13 C 3.612977 2.449549 1.449561 4.670242 12.123800 14 C 4.389105 3.429391 2.505956 3.796736 11.414176 15 C 4.561772 3.363410 2.991038 4.691165 12.132032 16 C 4.560267 3.911296 3.607671 5.631035 12.997706 17 C 5.287338 4.542553 4.603618 6.676124 13.794645 18 C 5.985894 4.766268 5.095834 6.925859 13.779628 19 C 5.956198 4.300383 4.657746 6.205524 12.996938 20 C 5.277264 3.567313 3.633361 5.090817 12.186717 21 C 5.813021 4.648916 3.793232 2.386087 9.960236 22 C 6.769889 5.874357 4.859110 1.345923 8.930314 23 C 8.482182 8.004700 6.821092 2.312074 7.791437 24 C 8.896541 8.058382 7.012667 1.343980 6.877136 25 C 10.320423 9.368621 8.378143 2.445864 5.401554 26 C 11.311240 10.533151 9.463153 3.728836 4.841880 27 C 12.632724 11.758197 10.733180 4.873960 3.516092 28 C 13.050336 11.949152 11.040065 5.079095 2.596654 29 C 12.208336 10.941688 10.131310 4.231626 3.518078 30 C 10.838360 9.618464 8.778791 2.843846 4.842468 31 C 14.456233 13.302928 12.424535 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012413 16.503240 33 H 2.152755 3.245206 2.138100 6.590713 14.022336 34 H 4.374653 4.264646 3.729319 5.830946 13.220869 35 H 6.818771 5.660299 6.103002 7.856599 14.463878 36 H 6.325783 4.810592 4.210313 2.560215 9.754408 37 H 9.195337 8.898961 7.664335 3.347441 7.724817 38 H 11.152571 10.589488 9.435316 4.086541 5.639627 39 H 13.423642 12.658901 11.586484 5.835935 3.498547 40 H 12.710152 11.289003 10.584247 4.868850 3.501102 41 H 10.255177 8.880173 8.145772 2.483470 5.658819 42 H 4.218821 2.508757 2.056958 4.778874 11.999208 43 H 3.990681 3.242328 2.081369 4.531230 11.806987 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300144 1.559397 0.000000 15 C 4.253654 3.831492 2.579158 1.572265 0.000000 16 C 4.427004 4.042462 3.616360 2.579148 1.401527 17 C 4.943975 5.054412 4.761764 3.851978 2.404426 18 C 5.341667 5.808559 5.144366 4.384468 2.812243 19 C 5.166406 5.638759 4.465620 3.875123 2.432297 20 C 4.618341 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455183 22 C 6.871096 5.534048 3.563712 2.581085 3.655281 23 C 8.856050 7.184076 5.630646 4.760317 5.902268 24 C 9.063238 7.617454 5.678449 4.816679 5.815371 25 C 10.428729 9.044099 6.999563 6.188548 7.093483 26 C 11.533735 10.009412 8.122196 7.327444 8.305891 27 C 12.802672 11.334547 9.360006 8.589730 9.505063 28 C 13.076450 11.782446 9.622230 8.875556 9.660757 29 C 12.118913 10.980990 8.700769 7.966994 8.645799 30 C 10.774243 9.610011 7.357432 6.590913 7.312683 31 C 14.452291 13.192341 10.997139 10.272784 11.017286 32 H 1.081439 3.140865 4.474575 5.327806 5.010682 33 H 3.156880 1.079711 2.863834 3.405668 4.218590 34 H 4.565650 3.814168 3.852871 2.806077 2.181292 35 H 6.129373 6.765883 6.217730 5.469332 3.897306 36 H 6.011015 5.287424 2.909609 2.196711 2.686246 37 H 9.677545 7.898171 6.542045 5.707944 6.866745 38 H 11.501768 9.841090 8.166707 7.374741 8.443128 39 H 13.664579 12.114005 10.239112 9.476270 10.435249 40 H 12.512546 11.523840 9.152598 8.458818 9.015585 41 H 10.079283 9.076907 6.726633 5.981332 6.579224 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801349 2.393778 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577182 4.712848 5.020002 4.303028 3.023206 22 C 4.541890 5.716479 6.141985 5.531514 4.326483 23 C 6.509819 7.708989 8.311285 7.857969 6.714195 24 C 6.612410 7.703805 8.076898 7.457421 6.354263 25 C 7.921775 8.925008 9.178744 8.497333 7.470791 26 C 9.045374 10.084836 10.431915 9.819818 8.785002 27 C 10.274699 11.252053 11.508911 10.852217 9.873036 28 C 10.517043 11.393858 11.480856 10.730063 9.831543 29 C 9.573850 10.386795 10.359668 9.538042 8.681087 30 C 8.245312 9.114850 9.155382 8.352700 7.427917 31 C 11.879763 12.709113 12.735183 11.964366 11.117839 32 H 5.087662 5.351757 5.605710 5.500785 5.184516 33 H 4.363737 5.517813 6.418837 6.299397 5.293072 34 H 1.082566 2.133011 3.405455 3.882551 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879740 4.877886 3.927053 2.710290 37 H 7.372289 8.578465 9.258280 8.873691 7.743913 38 H 9.086785 10.193786 10.678020 10.155014 9.078665 39 H 11.153751 12.155278 12.472604 11.858547 10.868332 40 H 9.988818 10.704898 10.538339 9.652464 8.885885 41 H 7.582810 8.384200 8.311506 7.435862 6.550040 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482923 5.720691 6.185534 5.512320 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561197 1.475796 0.000000 26 C 6.046148 4.750999 3.027665 2.515295 1.405304 27 C 7.247255 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234133 4.280511 2.804901 29 C 6.494871 5.571058 4.985265 3.769285 2.428571 30 C 5.125742 4.183824 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641499 5.713339 4.237748 32 H 6.657932 7.857739 9.900329 10.063743 11.410327 33 H 4.675925 5.288490 6.624124 7.230800 8.677639 34 H 3.900278 4.641938 6.315950 6.646495 8.020039 35 H 6.056511 7.139855 9.260554 8.993853 10.036178 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503475 1.080737 2.239113 2.945522 38 H 6.229886 4.866236 2.720080 2.752464 2.169807 39 H 8.181686 6.899130 5.067308 4.662574 3.411029 40 H 6.974087 6.211041 5.930411 4.636519 3.411703 41 H 4.497041 3.796029 4.084903 2.679514 2.152736 42 H 2.706200 3.891791 6.106364 5.912712 7.107869 43 H 2.760518 3.459555 5.192554 5.362177 6.677247 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432847 2.459206 3.726902 32 H 12.546125 13.799240 14.025709 13.025330 11.694509 33 H 9.529378 10.882514 11.446175 10.754748 9.384791 34 H 9.029327 10.313641 10.695889 9.865567 8.517185 35 H 11.285672 12.318129 12.237871 11.100070 9.949165 36 H 6.272660 7.347521 7.338258 6.241010 4.938410 37 H 2.889891 4.226472 5.280079 5.317426 4.326700 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316878 9.468563 9.579055 8.554587 7.265414 43 H 7.692786 8.943973 9.302245 8.487201 7.160065 31 32 33 34 35 31 C 0.000000 32 H 15.387947 0.000000 33 H 12.866683 4.171588 0.000000 34 H 12.085440 5.297138 3.913826 0.000000 35 H 13.449776 6.248117 7.400128 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524224 5.861571 37 H 6.614810 10.736784 7.233190 7.071243 10.193298 38 H 4.586666 12.542864 9.258056 8.942333 11.559377 39 H 2.679547 14.679744 11.596337 11.124774 13.283223 40 H 2.681471 13.369786 11.384323 10.380561 11.221569 41 H 4.602936 10.954620 8.963141 7.968202 9.091421 42 H 10.904444 4.601816 3.843738 4.546295 6.153220 43 H 10.678922 5.144807 2.777612 4.542113 7.266838 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628498 2.216492 0.000000 39 H 8.348201 4.666472 2.452327 0.000000 40 H 6.562828 6.342398 4.965104 4.310772 0.000000 41 H 4.130482 4.813134 4.307689 4.963914 2.478008 42 H 2.690882 7.080197 8.491954 10.401354 8.889913 43 H 3.311285 6.023447 7.659198 9.766403 9.016731 41 42 43 41 H 0.000000 42 H 6.527456 0.000000 43 H 6.649735 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098736 0.0578064 0.0546324 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5857947318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000049 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000564 -0.000000089 -0.000000155 2 9 -0.000000688 0.000001257 0.000000236 3 9 0.000000532 0.000000082 0.000000312 4 8 -0.000000679 0.000000068 -0.000000316 5 1 -0.000000671 0.000000331 -0.000000151 6 7 -0.000000962 -0.000000229 -0.000000456 7 7 -0.000000322 -0.000000190 -0.000000290 8 7 -0.000000482 -0.000000323 -0.000000357 9 7 0.000000242 -0.000000256 0.000000011 10 7 0.000001433 -0.000000458 0.000000410 11 6 -0.000000719 -0.000000187 -0.000000360 12 6 -0.000000876 -0.000000315 -0.000000579 13 6 -0.000000315 -0.000000349 -0.000000223 14 6 -0.000000257 0.000000112 -0.000000093 15 6 -0.000000061 0.000000276 0.000000239 16 6 -0.000000437 0.000000689 0.000000109 17 6 -0.000000454 0.000000847 0.000000175 18 6 -0.000000080 0.000000955 0.000000347 19 6 0.000000367 0.000001056 0.000000523 20 6 0.000000058 0.000000202 0.000000122 21 6 -0.000000035 -0.000000048 0.000000060 22 6 -0.000000019 0.000000005 -0.000000037 23 6 -0.000000210 -0.000000119 -0.000000264 24 6 0.000000112 -0.000000159 -0.000000054 25 6 0.000000385 -0.000000251 0.000000083 26 6 0.000000322 -0.000000316 -0.000000129 27 6 0.000000545 -0.000000491 0.000000084 28 6 0.000000936 -0.000000370 0.000000249 29 6 0.000001094 -0.000000181 0.000000227 30 6 0.000000815 -0.000000294 0.000000190 31 6 0.000001192 -0.000000345 0.000000536 32 1 -0.000000658 -0.000000140 -0.000000338 33 1 -0.000001054 -0.000000286 -0.000000581 34 1 -0.000000765 0.000000694 0.000000001 35 1 -0.000000006 0.000001253 0.000000530 36 1 0.000000312 -0.000000097 0.000000090 37 1 -0.000000423 -0.000000167 -0.000000310 38 1 -0.000000032 -0.000000298 -0.000000128 39 1 0.000000449 -0.000000427 0.000000035 40 1 0.000001363 -0.000000254 0.000000490 41 1 0.000000886 -0.000000181 0.000000335 42 1 0.000000066 -0.000000442 -0.000000178 43 1 -0.000000342 -0.000000565 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000046 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 21 22 50 DE= -2.36D-11 DEPred=-5.51D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00319 0.00485 0.00572 0.00854 Eigenvalues --- 0.01221 0.01472 0.01500 0.01618 0.01735 Eigenvalues --- 0.01758 0.01780 0.01949 0.02015 0.02018 Eigenvalues --- 0.02029 0.02074 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02167 0.02241 Eigenvalues --- 0.02259 0.02320 0.02374 0.02422 0.02447 Eigenvalues --- 0.02504 0.04132 0.04679 0.04834 0.05463 Eigenvalues --- 0.05762 0.06418 0.06532 0.07236 0.07591 Eigenvalues --- 0.07831 0.08209 0.09467 0.12166 0.12874 Eigenvalues --- 0.14773 0.15456 0.15823 0.15929 0.15984 Eigenvalues --- 0.15996 0.16005 0.16006 0.16029 0.16103 Eigenvalues --- 0.16222 0.17485 0.19273 0.19832 0.22028 Eigenvalues --- 0.22693 0.22915 0.23096 0.23243 0.23806 Eigenvalues --- 0.23962 0.24060 0.24324 0.24576 0.24943 Eigenvalues --- 0.25077 0.25102 0.25299 0.25751 0.25997 Eigenvalues --- 0.26711 0.28140 0.31165 0.33120 0.33507 Eigenvalues --- 0.34442 0.34722 0.35021 0.35073 0.35301 Eigenvalues --- 0.35387 0.35411 0.35488 0.35571 0.35720 Eigenvalues --- 0.35908 0.35970 0.36352 0.36963 0.38895 Eigenvalues --- 0.39265 0.39716 0.40451 0.41273 0.41929 Eigenvalues --- 0.42498 0.42622 0.44222 0.44780 0.44954 Eigenvalues --- 0.45395 0.45930 0.46117 0.46140 0.47912 Eigenvalues --- 0.48140 0.49720 0.50444 0.50607 0.50965 Eigenvalues --- 0.52465 0.53112 0.53483 0.54557 0.55429 Eigenvalues --- 0.58749 0.64905 1.25694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.15767993D-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: 0.35131 0.64869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 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 3.38204 -0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 0.00000 -0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 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0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.063722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178094 5.331333 7.730131 2 9 0 -0.352818 7.444813 1.377601 3 9 0 2.907628 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014921 5 1 0 1.729864 5.728168 4.974032 6 7 0 5.251782 6.053649 1.657574 7 7 0 4.960975 8.133025 2.522921 8 7 0 4.759207 7.181675 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403788 1.456858 12 6 0 4.934359 5.954311 2.939273 13 6 0 4.383978 7.547939 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980877 8.110985 4.082102 16 6 0 1.171941 7.413933 3.174348 17 6 0 0.426775 8.133848 2.247569 18 6 0 0.414313 9.532621 2.229120 19 6 0 1.242990 10.213573 3.107054 20 6 0 2.014238 9.506331 3.991424 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080293 6.424621 12.164973 27 6 0 0.738748 6.893832 13.426710 28 6 0 0.581027 8.273687 13.639511 29 6 0 0.770099 9.173886 12.576458 30 6 0 1.111087 8.694463 11.319391 31 6 0 0.228228 8.761942 14.939585 32 1 0 5.478920 7.860721 0.503276 33 1 0 4.821107 5.044693 3.509837 34 1 0 1.144091 6.332392 3.136360 35 1 0 -0.281954 10.036614 1.560090 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614386 4.611565 9.978871 38 1 0 1.200967 5.356517 12.025078 39 1 0 0.594994 6.199630 14.246758 40 1 0 0.648757 10.238577 12.741178 41 1 0 1.257350 9.383456 10.496428 42 1 0 4.635620 8.596720 4.966892 43 1 0 4.951806 6.938765 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848581 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274543 10 N 9.379017 14.720977 11.618804 11.770279 11.680689 11 C 7.286916 5.605727 4.940635 4.634524 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490224 6.637305 4.468329 4.398301 24 C 2.575641 8.621225 6.095163 4.931405 4.900139 25 C 4.010474 9.852702 7.098532 6.394726 6.340078 26 C 4.697688 10.929867 8.457949 7.343726 7.253731 27 C 6.079814 12.110992 9.474138 8.687085 8.590044 28 C 6.791822 12.325322 9.328920 9.182231 9.104396 29 C 6.343071 11.387056 8.119342 8.449462 8.401845 30 C 5.033084 10.126393 6.915319 7.063250 7.031740 31 C 8.218716 13.638177 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554211 6.134334 5.853642 36 H 3.776436 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705295 5.243160 5.129186 38 H 4.404768 10.961022 8.844520 7.186479 7.080614 39 H 6.762143 12.963952 10.500011 9.468113 9.353804 40 H 7.178476 11.744751 8.248872 9.080056 9.046609 41 H 4.991981 9.460655 5.975854 6.636865 6.639371 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991040 4.691162 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676117 13.794631 18 C 5.985901 4.766269 5.095838 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277268 3.567314 3.633363 5.090814 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482184 8.004702 6.821095 2.312074 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445864 5.401555 26 C 11.311250 10.533163 9.463165 3.728837 4.841880 27 C 12.632733 11.758207 10.733191 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208332 10.941684 10.131305 4.231625 3.518078 30 C 10.838356 9.618458 8.778785 2.843844 4.842468 31 C 14.456236 13.302932 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264644 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856590 14.463858 36 H 6.325784 4.810593 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152588 10.589506 9.435337 4.086543 5.639627 39 H 13.423656 12.658917 11.586501 5.835935 3.498547 40 H 12.710143 11.288993 10.584237 4.868849 3.501102 41 H 10.255166 8.880160 8.145758 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465620 3.875123 2.432297 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760318 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428732 9.044102 6.999567 6.188549 7.093478 26 C 11.533745 10.009423 8.122211 7.327445 8.305882 27 C 12.802681 11.334557 9.360019 8.589731 9.505054 28 C 13.076452 11.782449 9.622234 8.875556 9.660752 29 C 12.118909 10.980986 8.700764 7.966992 8.645798 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898172 6.542049 5.707944 6.866742 38 H 11.501785 9.841108 8.166730 7.374745 8.443116 39 H 13.664592 12.114020 10.239130 9.476272 10.435237 40 H 12.512537 11.523830 9.152587 8.458815 9.015586 41 H 10.079272 9.076895 6.726617 5.981329 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801349 2.393778 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141981 5.531511 4.326481 23 C 6.509814 7.708982 8.311278 7.857964 6.714192 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045357 10.084813 10.431892 9.819802 8.784993 27 C 10.274683 11.252030 11.508887 10.852200 9.873027 28 C 10.517034 11.393845 11.480842 10.730052 9.831536 29 C 9.573849 10.386794 10.359665 9.538039 8.681084 30 C 8.245313 9.114852 9.155382 8.352698 7.427915 31 C 11.879753 12.709099 12.735168 11.964354 11.117832 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882551 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258272 8.873686 7.743910 38 H 9.086761 10.193754 10.677989 10.154994 9.078654 39 H 11.153729 12.155248 12.472574 11.858526 10.868321 40 H 9.988823 10.704905 10.538344 9.652465 8.885884 41 H 7.582821 8.384214 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675925 5.288492 6.624126 7.230802 8.677642 34 H 3.900276 4.641934 6.315944 6.646488 8.020031 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432847 2.459206 3.726902 32 H 12.546134 13.799249 14.025712 13.025326 11.694505 33 H 9.529390 10.882525 11.446178 10.754744 9.384786 34 H 9.029310 10.313624 10.695881 9.865567 8.517186 35 H 11.285644 12.318100 12.237854 11.100066 9.949165 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226474 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316895 9.468578 9.579061 8.554582 7.265407 43 H 7.692807 8.943992 9.302252 8.487195 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297137 3.913835 0.000000 35 H 13.449757 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233191 7.071236 10.193289 38 H 4.586665 12.542880 9.258076 8.942308 11.559340 39 H 2.679547 14.679757 11.596352 11.124751 13.283186 40 H 2.681471 13.369777 11.384314 10.380567 11.221575 41 H 4.602936 10.954609 8.963129 7.968213 9.091436 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216491 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491981 10.401376 8.889899 43 H 3.311284 6.023452 7.659232 9.766430 9.016715 41 42 43 41 H 0.000000 42 H 6.527437 0.000000 43 H 6.649712 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858282835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2359 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2862 2613. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000509 -0.000000075 -0.000000217 2 9 -0.000000695 0.000001255 0.000000230 3 9 0.000000443 0.000000049 0.000000220 4 8 -0.000000671 0.000000085 -0.000000246 5 1 -0.000000687 0.000000334 -0.000000165 6 7 -0.000000998 -0.000000191 -0.000000522 7 7 -0.000000350 -0.000000211 -0.000000264 8 7 -0.000000493 -0.000000302 -0.000000333 9 7 0.000000245 -0.000000207 0.000000061 10 7 0.000001448 -0.000000461 0.000000407 11 6 -0.000000664 -0.000000222 -0.000000379 12 6 -0.000000879 -0.000000287 -0.000000509 13 6 -0.000000251 -0.000000340 -0.000000220 14 6 -0.000000309 0.000000019 -0.000000061 15 6 -0.000000144 0.000000353 0.000000111 16 6 -0.000000448 0.000000679 0.000000110 17 6 -0.000000397 0.000000934 0.000000263 18 6 -0.000000087 0.000000900 0.000000343 19 6 0.000000312 0.000000980 0.000000456 20 6 0.000000207 0.000000244 0.000000266 21 6 -0.000000001 -0.000000052 0.000000048 22 6 -0.000000032 -0.000000050 -0.000000095 23 6 -0.000000267 -0.000000155 -0.000000225 24 6 0.000000131 -0.000000124 -0.000000072 25 6 0.000000403 -0.000000250 0.000000070 26 6 0.000000301 -0.000000307 -0.000000048 27 6 0.000000566 -0.000000430 0.000000064 28 6 0.000000950 -0.000000363 0.000000221 29 6 0.000001066 -0.000000245 0.000000283 30 6 0.000000793 -0.000000253 0.000000226 31 6 0.000001183 -0.000000360 0.000000475 32 1 -0.000000656 -0.000000138 -0.000000340 33 1 -0.000001051 -0.000000304 -0.000000592 34 1 -0.000000762 0.000000696 -0.000000031 35 1 0.000000018 0.000001269 0.000000533 36 1 0.000000314 -0.000000098 0.000000105 37 1 -0.000000428 -0.000000188 -0.000000289 38 1 -0.000000011 -0.000000318 -0.000000141 39 1 0.000000461 -0.000000427 0.000000032 40 1 0.000001355 -0.000000259 0.000000481 41 1 0.000000876 -0.000000177 0.000000320 42 1 0.000000046 -0.000000434 -0.000000172 43 1 -0.000000328 -0.000000568 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000027 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 21 22 51 DE= -1.14D-11 DEPred=-1.06D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00317 0.00482 0.00575 0.00847 Eigenvalues --- 0.01213 0.01472 0.01503 0.01617 0.01734 Eigenvalues --- 0.01757 0.01783 0.01950 0.02015 0.02018 Eigenvalues --- 0.02025 0.02066 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02141 0.02160 0.02167 0.02241 Eigenvalues --- 0.02277 0.02321 0.02373 0.02421 0.02447 Eigenvalues --- 0.02505 0.04133 0.04681 0.04832 0.05463 Eigenvalues --- 0.05770 0.06419 0.06489 0.07219 0.07565 Eigenvalues --- 0.07820 0.08209 0.09463 0.12155 0.12870 Eigenvalues --- 0.14746 0.15430 0.15809 0.15926 0.15984 Eigenvalues --- 0.15996 0.16004 0.16006 0.16028 0.16104 Eigenvalues --- 0.16218 0.17509 0.19198 0.19780 0.22026 Eigenvalues --- 0.22693 0.22913 0.23090 0.23256 0.23809 Eigenvalues --- 0.23962 0.24060 0.24316 0.24579 0.24943 Eigenvalues --- 0.25079 0.25101 0.25291 0.25754 0.26018 Eigenvalues --- 0.26701 0.28162 0.31149 0.33128 0.33521 Eigenvalues --- 0.34441 0.34721 0.35021 0.35069 0.35301 Eigenvalues --- 0.35387 0.35411 0.35489 0.35571 0.35723 Eigenvalues --- 0.35906 0.35972 0.36328 0.36967 0.38853 Eigenvalues --- 0.39267 0.39730 0.40464 0.41240 0.41927 Eigenvalues --- 0.42466 0.42603 0.44220 0.44766 0.44955 Eigenvalues --- 0.45389 0.45927 0.46108 0.46140 0.47911 Eigenvalues --- 0.48094 0.49680 0.50449 0.50606 0.50966 Eigenvalues --- 0.52457 0.53108 0.53530 0.54552 0.55455 Eigenvalues --- 0.58719 0.64844 1.25711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.64419347D-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= 6.14683223D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 0.00000 0.00000 -1.90981 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87319 0.00000 0.00000 0.00000 0.00000 -0.87319 D51 -3.11130 0.00000 0.00000 -0.00000 -0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01317 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00000 -0.00000 -3.09442 D80 0.04739 -0.00000 0.00000 -0.00000 -0.00000 0.04738 D81 0.05654 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.146595D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178094 5.331333 7.730131 2 9 0 -0.352818 7.444811 1.377600 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014922 5 1 0 1.729864 5.728168 4.974032 6 7 0 5.251783 6.053650 1.657575 7 7 0 4.960975 8.133025 2.522921 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995535 11 6 0 5.252199 7.403788 1.456859 12 6 0 4.934359 5.954312 2.939274 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413932 3.174347 17 6 0 0.426775 8.133847 2.247568 18 6 0 0.414313 9.532620 2.229120 19 6 0 1.242988 10.213573 3.107054 20 6 0 2.014237 9.506331 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080290 6.424621 12.164972 27 6 0 0.738745 6.893831 13.426709 28 6 0 0.581027 8.273687 13.639512 29 6 0 0.770102 9.173886 12.576459 30 6 0 1.111090 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860722 0.503276 33 1 0 4.821107 5.044693 3.509838 34 1 0 1.144091 6.332391 3.136360 35 1 0 -0.281955 10.036612 1.560089 36 1 0 2.512607 8.915724 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200961 5.356516 12.025076 39 1 0 0.594989 6.199629 14.246756 40 1 0 0.648763 10.238578 12.741180 41 1 0 1.257356 9.383456 10.496429 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938767 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844358 5.781458 5.693054 4.232077 4.848581 7 N 6.535208 5.479215 3.689149 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274544 10 N 9.379017 14.720978 11.618803 11.770279 11.680690 11 C 7.286915 5.605727 4.940635 4.634524 5.252148 12 C 5.562141 5.710924 5.041782 3.065600 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900140 25 C 4.010474 9.852702 7.098531 6.394725 6.340079 26 C 4.697688 10.929866 8.457948 7.343725 7.253731 27 C 6.079814 12.110992 9.474138 8.687084 8.590043 28 C 6.791822 12.325322 9.328919 9.182230 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218716 13.638178 10.574954 10.609808 10.524778 32 H 8.337907 5.911564 5.522705 5.652895 6.212155 33 H 4.987841 6.089047 5.627940 2.761431 3.488092 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140081 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961019 8.844520 7.186478 7.080613 39 H 6.762142 12.963950 10.500010 9.468112 9.353803 40 H 7.178476 11.744754 8.248871 9.080056 9.046611 41 H 4.991981 9.460658 5.975853 6.636865 6.639373 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560271 3.911295 3.607674 5.631029 12.997697 17 C 5.287344 4.542553 4.603621 6.676117 13.794632 18 C 5.985901 4.766269 5.095837 6.925852 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996926 20 C 5.277268 3.567315 3.633363 5.090813 12.186710 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769889 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320425 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533163 9.463165 3.728837 4.841880 27 C 12.632733 11.758207 10.733191 4.873960 3.516092 28 C 13.050338 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941683 10.131304 4.231625 3.518079 30 C 10.838355 9.618458 8.778784 2.843844 4.842468 31 C 14.456236 13.302932 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590714 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103005 7.856590 14.463860 36 H 6.325784 4.810593 4.210313 2.560215 9.754406 37 H 9.195337 8.898962 7.664336 3.347441 7.724820 38 H 11.152588 10.589507 9.435337 4.086543 5.639627 39 H 13.423656 12.658917 11.586501 5.835935 3.498547 40 H 12.710142 11.288992 10.584236 4.868849 3.501103 41 H 10.255165 8.880158 8.145757 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534048 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630650 4.760317 5.902264 24 C 9.063239 7.617456 5.678453 4.816679 5.815367 25 C 10.428731 9.044101 6.999567 6.188548 7.093478 26 C 11.533745 10.009423 8.122211 7.327445 8.305881 27 C 12.802681 11.334557 9.360019 8.589731 9.505053 28 C 13.076452 11.782448 9.622233 8.875556 9.660752 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774237 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542048 5.707943 6.866741 38 H 11.501785 9.841109 8.166731 7.374745 8.443115 39 H 13.664592 12.114020 10.239130 9.476272 10.435236 40 H 12.512536 11.523829 9.152585 8.458815 9.015587 41 H 10.079271 9.076893 6.726615 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141981 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612403 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045356 10.084812 10.431891 9.819802 8.784992 27 C 10.274682 11.252029 11.508887 10.852200 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831536 29 C 9.573850 10.386796 10.359667 9.538040 8.681084 30 C 8.245314 9.114854 9.155384 8.352699 7.427915 31 C 11.879754 12.709100 12.735169 11.964354 11.117832 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578458 9.258272 8.873686 7.743910 38 H 9.086759 10.193752 10.677987 10.154993 9.078653 39 H 11.153728 12.155246 12.472573 11.858525 10.868321 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582823 8.384217 8.311521 7.435870 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675925 5.288491 6.624125 7.230802 8.677641 34 H 3.900276 4.641934 6.315944 6.646488 8.020031 35 H 6.056509 7.139850 9.260545 8.993842 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459557 5.192559 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799249 14.025711 13.025326 11.694504 33 H 9.529389 10.882524 11.446177 10.754743 9.384784 34 H 9.029309 10.313623 10.695881 9.865568 8.517188 35 H 11.285643 12.318100 12.237855 11.100069 9.949167 36 H 6.272662 7.347522 7.338257 6.241006 4.938407 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316895 9.468579 9.579060 8.554581 7.265405 43 H 7.692808 8.943993 9.302251 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085432 5.297137 3.913834 0.000000 35 H 13.449759 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524223 5.861569 37 H 6.614813 10.736784 7.233190 7.071236 10.193289 38 H 4.586665 12.542880 9.258076 8.942306 11.559338 39 H 2.679547 14.679757 11.596352 11.124750 13.283185 40 H 2.681472 13.369776 11.384312 10.380569 11.221578 41 H 4.602936 10.954608 8.963127 7.968215 9.091439 42 H 10.904449 4.601817 3.843737 4.546295 6.153220 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491982 10.401376 8.889897 43 H 3.311284 6.023451 7.659233 9.766431 9.016713 41 42 43 41 H 0.000000 42 H 6.527435 0.000000 43 H 6.649710 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858685161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2606 1774. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000529 -0.000000089 -0.000000150 2 9 -0.000000648 0.000001305 0.000000291 3 9 0.000000473 0.000000075 0.000000225 4 8 -0.000000646 0.000000066 -0.000000259 5 1 -0.000000716 0.000000341 -0.000000159 6 7 -0.000001000 -0.000000247 -0.000000522 7 7 -0.000000365 -0.000000260 -0.000000235 8 7 -0.000000493 -0.000000287 -0.000000361 9 7 0.000000237 -0.000000174 0.000000099 10 7 0.000001442 -0.000000457 0.000000384 11 6 -0.000000675 -0.000000138 -0.000000366 12 6 -0.000000879 -0.000000262 -0.000000470 13 6 -0.000000225 -0.000000358 -0.000000295 14 6 -0.000000241 -0.000000006 -0.000000088 15 6 -0.000000122 0.000000259 0.000000159 16 6 -0.000000519 0.000000660 0.000000040 17 6 -0.000000426 0.000000967 0.000000217 18 6 -0.000000082 0.000000859 0.000000381 19 6 0.000000222 0.000000979 0.000000345 20 6 0.000000235 0.000000321 0.000000285 21 6 0.000000007 -0.000000042 0.000000000 22 6 -0.000000063 -0.000000120 -0.000000008 23 6 -0.000000269 -0.000000108 -0.000000252 24 6 0.000000149 -0.000000243 -0.000000084 25 6 0.000000412 -0.000000259 0.000000050 26 6 0.000000344 -0.000000295 -0.000000028 27 6 0.000000611 -0.000000406 0.000000078 28 6 0.000000949 -0.000000369 0.000000230 29 6 0.000001014 -0.000000261 0.000000290 30 6 0.000000745 -0.000000255 0.000000229 31 6 0.000001195 -0.000000376 0.000000458 32 1 -0.000000652 -0.000000138 -0.000000358 33 1 -0.000001049 -0.000000314 -0.000000594 34 1 -0.000000754 0.000000691 -0.000000024 35 1 0.000000041 0.000001267 0.000000559 36 1 0.000000312 -0.000000035 0.000000108 37 1 -0.000000428 -0.000000144 -0.000000320 38 1 0.000000023 -0.000000307 -0.000000126 39 1 0.000000495 -0.000000416 0.000000035 40 1 0.000001320 -0.000000261 0.000000474 41 1 0.000000844 -0.000000173 0.000000306 42 1 0.000000047 -0.000000416 -0.000000159 43 1 -0.000000333 -0.000000576 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000057 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 21 22 52 Trust test= 0.00D+00 RLast= 6.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00281 0.00494 0.00600 0.00849 Eigenvalues --- 0.01216 0.01476 0.01503 0.01609 0.01734 Eigenvalues --- 0.01758 0.01794 0.01949 0.02015 0.02018 Eigenvalues --- 0.02027 0.02050 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02144 0.02160 0.02167 0.02241 Eigenvalues --- 0.02309 0.02355 0.02375 0.02421 0.02449 Eigenvalues --- 0.02521 0.04132 0.04666 0.04830 0.05452 Eigenvalues --- 0.05751 0.06414 0.06531 0.07168 0.07513 Eigenvalues --- 0.07795 0.08209 0.09468 0.12163 0.12803 Eigenvalues --- 0.14458 0.15443 0.15815 0.15930 0.15983 Eigenvalues --- 0.15996 0.16004 0.16007 0.16029 0.16104 Eigenvalues --- 0.16226 0.17532 0.18937 0.19800 0.22023 Eigenvalues --- 0.22687 0.22899 0.23069 0.23243 0.23803 Eigenvalues --- 0.23957 0.24055 0.24311 0.24580 0.24928 Eigenvalues --- 0.25080 0.25105 0.25235 0.25753 0.26036 Eigenvalues --- 0.26671 0.28155 0.31178 0.33116 0.33472 Eigenvalues --- 0.34440 0.34728 0.35021 0.35059 0.35303 Eigenvalues --- 0.35387 0.35411 0.35481 0.35570 0.35711 Eigenvalues --- 0.35913 0.35973 0.36334 0.36970 0.38822 Eigenvalues --- 0.39269 0.39728 0.40407 0.41239 0.41922 Eigenvalues --- 0.42337 0.42500 0.44225 0.44754 0.44946 Eigenvalues --- 0.45382 0.45931 0.46115 0.46142 0.47799 Eigenvalues --- 0.48077 0.49621 0.50432 0.50589 0.50949 Eigenvalues --- 0.52456 0.53068 0.53487 0.54543 0.55425 Eigenvalues --- 0.58724 0.64830 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.92850974D-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: 0.00252 0.99748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 -0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 -0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 -0.00000 0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 -0.00000 0.00000 -0.00000 2.64314 R25 2.62697 0.00000 -0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 R27 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 -0.00000 0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 -0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 -0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 -0.00000 0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 -0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A18 1.91766 0.00000 -0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 -0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 -0.00000 0.00000 0.00000 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0.06090 D59 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 -0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 0.00000 0.05447 D62 -3.13782 0.00000 -0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 -0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 -0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 -0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 0.00000 -0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 -0.00000 0.00000 0.00444 D76 3.13716 -0.00000 -0.00000 0.00000 -0.00000 3.13716 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.514516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331333 7.730131 2 9 0 -0.352817 7.444812 1.377599 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678577 5.922073 5.014922 5 1 0 1.729863 5.728168 4.974032 6 7 0 5.251782 6.053649 1.657575 7 7 0 4.960976 8.133025 2.522921 8 7 0 4.759207 7.181675 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158442 15.995536 11 6 0 5.252199 7.403788 1.456859 12 6 0 4.934359 5.954311 2.939274 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413933 3.174347 17 6 0 0.426776 8.133848 2.247568 18 6 0 0.414314 9.532621 2.229119 19 6 0 1.242989 10.213573 3.107054 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080293 6.424621 12.164973 27 6 0 0.738748 6.893831 13.426710 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770099 9.173886 12.576458 30 6 0 1.111087 8.694463 11.319391 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860721 0.503276 33 1 0 4.821106 5.044693 3.509838 34 1 0 1.144091 6.332392 3.136359 35 1 0 -0.281954 10.036613 1.560088 36 1 0 2.512607 8.915724 6.589206 37 1 0 1.614387 4.611565 9.978871 38 1 0 1.200967 5.356517 12.025077 39 1 0 0.594994 6.199630 14.246758 40 1 0 0.648758 10.238577 12.741179 41 1 0 1.257350 9.383456 10.496428 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938766 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781458 5.693054 4.232077 4.848581 7 N 6.535208 5.479215 3.689149 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274544 10 N 9.379017 14.720979 11.618803 11.770279 11.680690 11 C 7.286915 5.605727 4.940635 4.634525 5.252148 12 C 5.562141 5.710924 5.041782 3.065600 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490225 6.637304 4.468328 4.398301 24 C 2.575641 8.621226 6.095162 4.931405 4.900140 25 C 4.010474 9.852703 7.098531 6.394725 6.340079 26 C 4.697687 10.929868 8.457948 7.343725 7.253732 27 C 6.079813 12.110993 9.474137 8.687084 8.590044 28 C 6.791822 12.325323 9.328919 9.182230 9.104397 29 C 6.343071 11.387057 8.119341 8.449462 8.401845 30 C 5.033084 10.126394 6.915318 7.063250 7.031741 31 C 8.218716 13.638179 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987840 6.089047 5.627940 2.761431 3.488092 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140081 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961022 8.844519 7.186478 7.080614 39 H 6.762142 12.963952 10.500010 9.468112 9.353804 40 H 7.178476 11.744753 8.248871 9.080056 9.046610 41 H 4.991981 9.460656 5.975853 6.636865 6.639372 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560271 3.911295 3.607673 5.631029 12.997697 17 C 5.287344 4.542553 4.603621 6.676117 13.794633 18 C 5.985901 4.766269 5.095837 6.925852 13.779614 19 C 5.956205 4.300385 4.657749 6.205518 12.996927 20 C 5.277268 3.567314 3.633363 5.090814 12.186710 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769889 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378146 2.445863 5.401555 26 C 11.311249 10.533162 9.463164 3.728837 4.841880 27 C 12.632732 11.758206 10.733190 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208332 10.941684 10.131305 4.231625 3.518079 30 C 10.838355 9.618458 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590714 14.022339 34 H 4.374657 4.264645 3.729321 5.830940 13.220861 35 H 6.818778 5.660301 6.103005 7.856591 14.463861 36 H 6.325784 4.810593 4.210313 2.560215 9.754406 37 H 9.195337 8.898962 7.664336 3.347441 7.724820 38 H 11.152587 10.589506 9.435336 4.086542 5.639627 39 H 13.423655 12.658916 11.586500 5.835935 3.498547 40 H 12.710143 11.288993 10.584237 4.868849 3.501103 41 H 10.255166 8.880159 8.145758 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534048 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999567 6.188548 7.093479 26 C 11.533745 10.009422 8.122210 7.327445 8.305882 27 C 12.802681 11.334556 9.360018 8.589730 9.505054 28 C 13.076452 11.782448 9.622233 8.875556 9.660752 29 C 12.118909 10.980985 8.700764 7.966992 8.645798 30 C 10.774237 9.610005 7.357425 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765889 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542048 5.707943 6.866741 38 H 11.501784 9.841107 8.166729 7.374745 8.443116 39 H 13.664592 12.114019 10.239129 9.476272 10.435237 40 H 12.512537 11.523830 9.152586 8.458815 9.015587 41 H 10.079272 9.076894 6.726617 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708982 8.311278 7.857964 6.714191 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045357 10.084813 10.431892 9.819803 8.784993 27 C 10.274683 11.252030 11.508888 10.852201 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681084 30 C 8.245314 9.114853 9.155384 8.352699 7.427915 31 C 11.879754 12.709101 12.735169 11.964355 11.117833 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363743 5.517820 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086761 10.193754 10.677989 10.154994 9.078654 39 H 11.153729 12.155248 12.472574 11.858526 10.868321 40 H 9.988824 10.704907 10.538346 9.652466 8.885885 41 H 7.582822 8.384216 8.311520 7.435870 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675925 5.288491 6.624125 7.230801 8.677641 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260546 8.993843 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107874 43 H 2.760518 3.459557 5.192559 5.362182 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799248 14.025711 13.025326 11.694504 33 H 9.529389 10.882524 11.446177 10.754743 9.384785 34 H 9.029310 10.313624 10.695881 9.865568 8.517187 35 H 11.285645 12.318101 12.237856 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468577 9.579060 8.554581 7.265406 43 H 7.692806 8.943991 9.302251 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085432 5.297137 3.913834 0.000000 35 H 13.449759 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524223 5.861569 37 H 6.614813 10.736784 7.233190 7.071237 10.193289 38 H 4.586666 12.542879 9.258074 8.942308 11.559340 39 H 2.679547 14.679756 11.596351 11.124751 13.283187 40 H 2.681472 13.369777 11.384313 10.380568 11.221577 41 H 4.602936 10.954609 8.963128 7.968214 9.091438 42 H 10.904449 4.601817 3.843737 4.546295 6.153220 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491980 10.401375 8.889898 43 H 3.311284 6.023451 7.659231 9.766429 9.016714 41 42 43 41 H 0.000000 42 H 6.527436 0.000000 43 H 6.649711 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858679346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000507 -0.000000100 -0.000000233 2 9 -0.000000646 0.000001304 0.000000285 3 9 0.000000441 0.000000051 0.000000212 4 8 -0.000000645 0.000000065 -0.000000251 5 1 -0.000000712 0.000000337 -0.000000162 6 7 -0.000000997 -0.000000233 -0.000000513 7 7 -0.000000357 -0.000000249 -0.000000249 8 7 -0.000000496 -0.000000292 -0.000000348 9 7 0.000000239 -0.000000139 0.000000045 10 7 0.000001443 -0.000000457 0.000000413 11 6 -0.000000671 -0.000000157 -0.000000368 12 6 -0.000000880 -0.000000269 -0.000000491 13 6 -0.000000242 -0.000000351 -0.000000281 14 6 -0.000000254 0.000000031 -0.000000099 15 6 -0.000000167 0.000000331 0.000000106 16 6 -0.000000487 0.000000682 0.000000074 17 6 -0.000000404 0.000000984 0.000000237 18 6 -0.000000034 0.000000954 0.000000418 19 6 0.000000237 0.000000747 0.000000379 20 6 0.000000193 0.000000369 0.000000243 21 6 0.000000010 -0.000000044 -0.000000022 22 6 -0.000000052 -0.000000087 -0.000000031 23 6 -0.000000266 -0.000000166 -0.000000214 24 6 0.000000129 -0.000000196 -0.000000028 25 6 0.000000402 -0.000000244 0.000000067 26 6 0.000000285 -0.000000309 -0.000000014 27 6 0.000000551 -0.000000375 0.000000082 28 6 0.000000945 -0.000000356 0.000000245 29 6 0.000001063 -0.000000276 0.000000333 30 6 0.000000793 -0.000000230 0.000000250 31 6 0.000001210 -0.000000397 0.000000382 32 1 -0.000000651 -0.000000139 -0.000000352 33 1 -0.000001052 -0.000000312 -0.000000591 34 1 -0.000000754 0.000000695 -0.000000027 35 1 0.000000045 0.000001251 0.000000562 36 1 0.000000311 -0.000000044 0.000000110 37 1 -0.000000432 -0.000000196 -0.000000283 38 1 -0.000000012 -0.000000329 -0.000000142 39 1 0.000000461 -0.000000421 0.000000020 40 1 0.000001358 -0.000000265 0.000000478 41 1 0.000000881 -0.000000168 0.000000307 42 1 0.000000046 -0.000000424 -0.000000162 43 1 -0.000000328 -0.000000576 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000486 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 0.000000010 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 21 22 53 DE= 9.55D-12 DEPred=-2.51D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 5.65D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00272 0.00483 0.00575 0.00856 Eigenvalues --- 0.01231 0.01467 0.01499 0.01618 0.01735 Eigenvalues --- 0.01757 0.01781 0.01947 0.02015 0.02018 Eigenvalues --- 0.02033 0.02075 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02167 0.02238 Eigenvalues --- 0.02244 0.02320 0.02377 0.02424 0.02448 Eigenvalues --- 0.02509 0.04127 0.04651 0.04835 0.05462 Eigenvalues --- 0.05732 0.06389 0.06560 0.07220 0.07571 Eigenvalues --- 0.07835 0.08209 0.09472 0.12266 0.12886 Eigenvalues --- 0.14718 0.15446 0.15850 0.15930 0.15987 Eigenvalues --- 0.15997 0.16004 0.16007 0.16033 0.16101 Eigenvalues --- 0.16238 0.17442 0.19224 0.19877 0.22027 Eigenvalues --- 0.22679 0.22930 0.23101 0.23248 0.23808 Eigenvalues --- 0.23967 0.24065 0.24367 0.24574 0.24936 Eigenvalues --- 0.25078 0.25113 0.25295 0.25754 0.26025 Eigenvalues --- 0.26723 0.28143 0.31182 0.33153 0.33562 Eigenvalues --- 0.34444 0.34720 0.35021 0.35098 0.35304 Eigenvalues --- 0.35387 0.35412 0.35488 0.35571 0.35726 Eigenvalues --- 0.35905 0.35974 0.36375 0.36971 0.38958 Eigenvalues --- 0.39286 0.39741 0.40443 0.41235 0.41927 Eigenvalues --- 0.42513 0.42546 0.44228 0.44783 0.44959 Eigenvalues --- 0.45370 0.45940 0.46107 0.46143 0.48006 Eigenvalues --- 0.48145 0.49730 0.50448 0.50605 0.50975 Eigenvalues --- 0.52471 0.53115 0.53483 0.54551 0.55411 Eigenvalues --- 0.58790 0.65003 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.53747412D-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: 0.89188 0.10812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000220 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 -0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 -0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 -0.00000 0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 -0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 -0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 -0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 0.00000 0.00000 1.95225 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0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.143731D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352820 7.444813 1.377604 3 9 0 2.907630 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728168 4.974032 6 7 0 5.251782 6.053649 1.657574 7 7 0 4.960974 8.133024 2.522919 8 7 0 4.759208 7.181675 3.479125 9 7 0 1.858167 7.717756 8.755143 10 7 0 -0.058487 9.158443 15.995534 11 6 0 5.252197 7.403787 1.456857 12 6 0 4.934360 5.954311 2.939273 13 6 0 4.383980 7.547940 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980877 8.110985 4.082103 16 6 0 1.171941 7.413933 3.174349 17 6 0 0.426774 8.133848 2.247571 18 6 0 0.414312 9.532621 2.229123 19 6 0 1.242989 10.213574 3.107056 20 6 0 2.014239 9.506331 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365799 24 6 0 1.630331 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080292 6.424621 12.164972 27 6 0 0.738746 6.893832 13.426709 28 6 0 0.581026 8.273688 13.639511 29 6 0 0.770099 9.173886 12.576457 30 6 0 1.111088 8.694463 11.319391 31 6 0 0.228226 8.761942 14.939584 32 1 0 5.478916 7.860720 0.503274 33 1 0 4.821110 5.044693 3.509837 34 1 0 1.144091 6.332392 3.136361 35 1 0 -0.281956 10.036614 1.560093 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614387 4.611565 9.978871 38 1 0 1.200965 5.356517 12.025077 39 1 0 0.594991 6.199630 14.246757 40 1 0 0.648758 10.238578 12.741178 41 1 0 1.257352 9.383456 10.496428 42 1 0 4.635621 8.596721 4.966891 43 1 0 4.951808 6.938766 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781461 5.693054 4.232076 4.848580 7 N 6.535208 5.479214 3.689148 4.038280 4.715013 8 N 5.306314 5.533395 3.762738 2.876506 3.677546 9 N 2.616872 7.706559 4.766964 4.229280 4.274543 10 N 9.379017 14.720973 11.618803 11.770279 11.680689 11 C 7.286915 5.605728 4.940635 4.634524 5.252146 12 C 5.562142 5.710927 5.041782 3.065600 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633683 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490222 6.637304 4.468328 4.398301 24 C 2.575641 8.621222 6.095162 4.931405 4.900140 25 C 4.010474 9.852699 7.098531 6.394725 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253731 27 C 6.079814 12.110988 9.474138 8.687085 8.590043 28 C 6.791822 12.325318 9.328919 9.182230 9.104396 29 C 6.343071 11.387052 8.119341 8.449462 8.401845 30 C 5.033084 10.126390 6.915318 7.063250 7.031740 31 C 8.218716 13.638173 10.574955 10.609808 10.524778 32 H 8.337907 5.911563 5.522704 5.652894 6.212153 33 H 4.987842 6.089052 5.627941 2.761433 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126587 2.217386 3.386423 3.658140 37 H 2.427481 9.267092 7.705294 5.243160 5.129186 38 H 4.404767 10.961018 8.844520 7.186478 7.080614 39 H 6.762142 12.963947 10.500010 9.468113 9.353804 40 H 7.178476 11.744748 8.248871 9.080056 9.046610 41 H 4.991981 9.460652 5.975853 6.636864 6.639372 42 H 4.933324 6.252553 2.346162 3.314522 4.083144 43 H 3.884061 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601789 14.413806 13.556485 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429389 2.505956 3.796735 11.414175 15 C 4.561775 3.363408 2.991040 4.691161 12.132024 16 C 4.560273 3.911294 3.607674 5.631028 12.997694 17 C 5.287346 4.542553 4.603622 6.676115 13.794628 18 C 5.985903 4.766269 5.095838 6.925849 13.779609 19 C 5.956207 4.300385 4.657750 6.205516 12.996923 20 C 5.277268 3.567314 3.633363 5.090813 12.186708 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378147 2.445863 5.401555 26 C 11.311250 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949156 11.040070 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231625 3.518079 30 C 10.838356 9.618459 8.778786 2.843844 4.842468 31 C 14.456237 13.302933 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374659 4.264644 3.729322 5.830939 13.220858 35 H 6.818781 5.660301 6.103007 7.856588 14.463854 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152588 10.589507 9.435337 4.086543 5.639627 39 H 13.423656 12.658917 11.586501 5.835935 3.498547 40 H 12.710144 11.288994 10.584238 4.868849 3.501102 41 H 10.255166 8.880160 8.145758 2.483467 5.658819 42 H 4.218821 2.508758 2.056958 4.778879 11.999215 43 H 3.990680 3.242329 2.081369 4.531235 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300146 1.559397 0.000000 15 C 4.253655 3.831497 2.579158 1.572265 0.000000 16 C 4.427005 4.042469 3.616361 2.579148 1.401527 17 C 4.943978 5.054421 4.761766 3.851978 2.404427 18 C 5.341672 5.808567 5.144367 4.384468 2.812243 19 C 5.166411 5.638767 4.465621 3.875124 2.432298 20 C 4.618343 4.717095 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856051 7.184079 5.630651 4.760317 5.902263 24 C 9.063240 7.617457 5.678454 4.816679 5.815366 25 C 10.428732 9.044102 6.999568 6.188548 7.093477 26 C 11.533746 10.009424 8.122211 7.327445 8.305880 27 C 12.802682 11.334558 9.360020 8.589731 9.505052 28 C 13.076453 11.782450 9.622235 8.875556 9.660750 29 C 12.118909 10.980986 8.700765 7.966992 8.645796 30 C 10.774238 9.610006 7.357426 6.590911 7.312681 31 C 14.452294 13.192345 10.997144 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218597 34 H 4.565650 3.814176 3.852873 2.806077 2.181292 35 H 6.129379 6.765892 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542049 5.707943 6.866740 38 H 11.501785 9.841109 8.166731 7.374745 8.443115 39 H 13.664593 12.114021 10.239131 9.476272 10.435236 40 H 12.512537 11.523831 9.152587 8.458815 9.015585 41 H 10.079272 9.076895 6.726617 5.981329 6.579227 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509812 7.708980 8.311275 7.857962 6.714191 24 C 6.612402 7.703793 8.076886 7.457413 6.354258 25 C 7.921765 8.924995 9.178729 8.497322 7.470785 26 C 9.045355 10.084810 10.431888 9.819800 8.784991 27 C 10.274680 11.252026 11.508884 10.852197 9.873026 28 C 10.517032 11.393842 11.480839 10.730049 9.831535 29 C 9.573847 10.386792 10.359662 9.538036 8.681082 30 C 8.245311 9.114850 9.155379 8.352696 7.427914 31 C 11.879751 12.709096 12.735164 11.964351 11.117831 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363747 5.517824 6.418847 6.299406 5.293077 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877883 3.927050 2.710289 37 H 7.372282 8.578455 9.258270 8.873684 7.743909 38 H 9.086759 10.193751 10.677986 10.154992 9.078653 39 H 11.153726 12.155244 12.472570 11.858523 10.868320 40 H 9.988821 10.704903 10.538341 9.652463 8.885883 41 H 7.582819 8.384212 8.311516 7.435867 6.550042 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857739 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641933 6.315942 6.646486 8.020030 35 H 6.056508 7.139848 9.260542 8.993839 10.036161 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912719 7.107875 43 H 2.760518 3.459558 5.192561 5.362184 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025712 13.025326 11.694505 33 H 9.529390 10.882525 11.446178 10.754744 9.384786 34 H 9.029307 10.313621 10.695879 9.865565 8.517185 35 H 11.285640 12.318096 12.237850 11.100063 9.949162 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579062 8.554583 7.265407 43 H 7.692809 8.943994 9.302254 8.487196 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085429 5.297136 3.913838 0.000000 35 H 13.449753 6.248122 7.400140 4.270771 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233192 7.071235 10.193286 38 H 4.586665 12.542880 9.258076 8.942306 11.559336 39 H 2.679547 14.679757 11.596353 11.124748 13.283182 40 H 2.681472 13.369777 11.384314 10.380566 11.221572 41 H 4.602936 10.954609 8.963129 7.968212 9.091433 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777609 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491983 10.401377 8.889900 43 H 3.311284 6.023453 7.659234 9.766432 9.016716 41 42 43 41 H 0.000000 42 H 6.527437 0.000000 43 H 6.649713 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858831579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2867 1381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 1 cycles NFock= 1 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 -0.000000489 -0.000000133 -0.000000321 2 9 -0.000000637 0.000001293 0.000000252 3 9 0.000000389 0.000000027 0.000000208 4 8 -0.000000639 0.000000064 -0.000000249 5 1 -0.000000717 0.000000335 -0.000000161 6 7 -0.000001006 -0.000000177 -0.000000518 7 7 -0.000000263 -0.000000204 -0.000000258 8 7 -0.000000541 -0.000000286 -0.000000309 9 7 0.000000225 -0.000000111 0.000000063 10 7 0.000001486 -0.000000458 0.000000458 11 6 -0.000000610 -0.000000229 -0.000000353 12 6 -0.000000935 -0.000000308 -0.000000579 13 6 -0.000000272 -0.000000339 -0.000000240 14 6 -0.000000290 0.000000048 -0.000000147 15 6 -0.000000251 0.000000431 0.000000027 16 6 -0.000000446 0.000000720 0.000000125 17 6 -0.000000367 0.000001005 0.000000283 18 6 0.000000046 0.000001062 0.000000425 19 6 0.000000264 0.000000450 0.000000414 20 6 0.000000154 0.000000419 0.000000238 21 6 0.000000014 -0.000000033 -0.000000046 22 6 -0.000000053 -0.000000056 -0.000000058 23 6 -0.000000275 -0.000000168 -0.000000124 24 6 0.000000118 -0.000000190 0.000000007 25 6 0.000000391 -0.000000248 0.000000078 26 6 0.000000293 -0.000000297 -0.000000034 27 6 0.000000577 -0.000000406 0.000000072 28 6 0.000000945 -0.000000343 0.000000255 29 6 0.000001061 -0.000000260 0.000000314 30 6 0.000000774 -0.000000244 0.000000235 31 6 0.000001181 -0.000000390 0.000000364 32 1 -0.000000637 -0.000000141 -0.000000326 33 1 -0.000001077 -0.000000313 -0.000000590 34 1 -0.000000754 0.000000695 -0.000000029 35 1 0.000000050 0.000001245 0.000000545 36 1 0.000000303 -0.000000043 0.000000118 37 1 -0.000000428 -0.000000222 -0.000000266 38 1 -0.000000003 -0.000000333 -0.000000145 39 1 0.000000475 -0.000000425 0.000000031 40 1 0.000001352 -0.000000264 0.000000479 41 1 0.000000867 -0.000000169 0.000000306 42 1 0.000000043 -0.000000423 -0.000000166 43 1 -0.000000320 -0.000000581 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000065 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 21 22 54 Trust test= 0.00D+00 RLast= 5.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00194 0.00488 0.00585 0.00852 Eigenvalues --- 0.01217 0.01468 0.01517 0.01622 0.01735 Eigenvalues --- 0.01759 0.01833 0.01949 0.02012 0.02018 Eigenvalues --- 0.02034 0.02074 0.02084 0.02090 0.02129 Eigenvalues --- 0.02131 0.02156 0.02161 0.02168 0.02245 Eigenvalues --- 0.02288 0.02329 0.02378 0.02422 0.02448 Eigenvalues --- 0.02510 0.04124 0.04701 0.04883 0.05475 Eigenvalues --- 0.05770 0.06434 0.06550 0.07211 0.07493 Eigenvalues --- 0.07819 0.08209 0.09470 0.12082 0.12929 Eigenvalues --- 0.14719 0.15489 0.15811 0.15922 0.15983 Eigenvalues --- 0.15997 0.16005 0.16006 0.16030 0.16107 Eigenvalues --- 0.16227 0.17399 0.19258 0.19869 0.22026 Eigenvalues --- 0.22751 0.22919 0.23079 0.23270 0.23810 Eigenvalues --- 0.23976 0.24067 0.24364 0.24591 0.24946 Eigenvalues --- 0.25084 0.25108 0.25325 0.25759 0.26045 Eigenvalues --- 0.26730 0.28213 0.31173 0.33153 0.33521 Eigenvalues --- 0.34443 0.34702 0.35021 0.35084 0.35299 Eigenvalues --- 0.35387 0.35413 0.35492 0.35574 0.35732 Eigenvalues --- 0.35907 0.35976 0.36349 0.36964 0.38926 Eigenvalues --- 0.39293 0.39749 0.40495 0.41254 0.41931 Eigenvalues --- 0.42501 0.42649 0.44239 0.44789 0.44955 Eigenvalues --- 0.45382 0.45923 0.46111 0.46145 0.48036 Eigenvalues --- 0.48117 0.49724 0.50447 0.50610 0.50979 Eigenvalues --- 0.52470 0.53108 0.53548 0.54598 0.55470 Eigenvalues --- 0.58722 0.64842 1.25734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.13256567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16500 0.83500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 -0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.335973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178091 5.331333 7.730132 2 9 0 -0.352802 7.444800 1.377579 3 9 0 2.907610 10.175719 4.807867 4 8 0 2.678571 5.922073 5.014923 5 1 0 1.729857 5.728166 4.974030 6 7 0 5.251784 6.053660 1.657579 7 7 0 4.960986 8.133034 2.522934 8 7 0 4.759204 7.181681 3.479132 9 7 0 1.858156 7.717755 8.755143 10 7 0 -0.058462 9.158443 15.995543 11 6 0 5.252211 7.403800 1.456870 12 6 0 4.934351 5.954318 2.939276 13 6 0 4.383969 7.547942 4.830532 14 6 0 2.867195 7.325246 5.116053 15 6 0 1.980871 8.110982 4.082097 16 6 0 1.171944 7.413927 3.174337 17 6 0 0.426783 8.133839 2.247552 18 6 0 0.414317 9.532612 2.229101 19 6 0 1.242985 10.213567 3.107041 20 6 0 2.014229 9.506328 3.991417 21 6 0 2.512134 7.838987 6.463631 22 6 0 2.175569 7.115837 7.593915 23 6 0 1.757060 5.490075 9.365802 24 6 0 1.630326 6.838446 9.745694 25 6 0 1.269882 7.315619 11.094901 26 6 0 1.080281 6.424620 12.164972 27 6 0 0.738741 6.893830 13.426711 28 6 0 0.581037 8.273687 13.639517 29 6 0 0.770120 9.173887 12.576466 30 6 0 1.111103 8.694463 11.319397 31 6 0 0.228245 8.761942 14.939592 32 1 0 5.478942 7.860736 0.503291 33 1 0 4.821088 5.044698 3.509834 34 1 0 1.144097 6.332386 3.136350 35 1 0 -0.281946 10.036602 1.560064 36 1 0 2.512588 8.915724 6.589205 37 1 0 1.614394 4.611565 9.978874 38 1 0 1.200941 5.356514 12.025073 39 1 0 0.594978 6.199628 14.246756 40 1 0 0.648791 10.238579 12.741190 41 1 0 1.257375 9.383457 10.496437 42 1 0 4.635608 8.596724 4.966900 43 1 0 4.951795 6.938769 5.537287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157311 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820370 4.496529 4.603851 0.969190 0.000000 6 N 6.844358 5.781440 5.693051 4.232079 4.848583 7 N 6.535208 5.479220 3.689151 4.038289 4.715024 8 N 5.306311 5.533387 3.762738 2.876508 3.677549 9 N 2.616872 7.706575 4.766962 4.229279 4.274546 10 N 9.379017 14.721009 11.618801 11.770279 11.680695 11 C 7.286917 5.605724 4.940635 4.634531 5.252156 12 C 5.562139 5.710904 5.041779 3.065598 3.802650 13 C 4.264615 5.862638 3.014193 2.363437 3.221256 14 C 3.359161 4.935470 2.867370 1.419402 1.965801 15 C 4.590589 3.633765 2.376705 2.479572 2.556632 16 C 5.109286 2.356723 3.648076 2.807724 2.528232 17 C 6.401547 1.356238 4.108405 4.197714 3.862506 18 C 7.143037 2.381705 3.644191 5.091526 4.872278 19 C 6.788491 3.633682 2.380172 4.910992 4.882778 20 C 5.606730 4.084714 1.383042 3.786265 3.914193 21 C 2.829124 5.850741 2.891068 2.408531 2.699340 22 C 1.789697 6.718907 4.202479 2.886050 2.998013 23 C 1.696432 8.490240 6.637303 4.468327 4.398304 24 C 2.575641 8.621242 6.095161 4.931404 4.900143 25 C 4.010474 9.852723 7.098530 6.394725 6.340082 26 C 4.697688 10.929884 8.457948 7.343724 7.253733 27 C 6.079814 12.111012 9.474136 8.687084 8.590046 28 C 6.791823 12.325349 9.328918 9.182230 9.104401 29 C 6.343071 11.387088 8.119339 8.449462 8.401852 30 C 5.033084 10.126423 6.915316 7.063250 7.031747 31 C 8.218716 13.638207 10.574953 10.609808 10.524783 32 H 8.337910 5.911567 5.522705 5.652904 6.212166 33 H 4.987836 6.089019 5.627936 2.761423 3.488080 34 H 4.813947 2.563484 4.546995 2.460082 2.021204 35 H 8.140091 2.599184 4.554212 6.134334 5.853643 36 H 3.776435 6.126592 2.217385 3.386423 3.658139 37 H 2.427481 9.267112 7.705293 5.243159 5.129190 38 H 4.404767 10.961031 8.844520 7.186477 7.080613 39 H 6.762142 12.963968 10.500010 9.468112 9.353805 40 H 7.178476 11.744788 8.248868 9.080057 9.046618 41 H 4.991981 9.460689 5.975850 6.636865 6.639380 42 H 4.933317 6.252551 2.346166 3.314522 4.083144 43 H 3.884051 6.760030 3.897255 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041227 6.974270 6.044811 0.000000 10 N 15.601782 14.413796 13.556476 7.627083 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577389 12 C 1.324152 2.218299 1.352236 6.811534 14.340876 13 C 3.612977 2.449549 1.449561 4.670240 12.123795 14 C 4.389104 3.429395 2.505957 3.796735 11.414175 15 C 4.561768 3.363415 2.991037 4.691167 12.132035 16 C 4.560260 3.911301 3.607669 5.631039 12.997714 17 C 5.287328 4.542558 4.603615 6.676129 13.794656 18 C 5.985885 4.766272 5.095831 6.925864 13.779639 19 C 5.956193 4.300387 4.657744 6.205527 12.996943 20 C 5.277260 3.567318 3.633360 5.090819 12.186719 21 C 5.813021 4.648918 3.793232 2.386087 9.960234 22 C 6.769888 5.874358 4.859109 1.345923 8.930314 23 C 8.482182 8.004699 6.821090 2.312073 7.791439 24 C 8.896541 8.058382 7.012666 1.343980 6.877137 25 C 10.320422 9.368620 8.378140 2.445863 5.401555 26 C 11.311249 10.533160 9.463162 3.728837 4.841880 27 C 12.632731 11.758203 10.733187 4.873960 3.516092 28 C 13.050334 11.949148 11.040062 5.079094 2.596654 29 C 12.208325 10.941674 10.131295 4.231625 3.518079 30 C 10.838349 9.618450 8.778776 2.843844 4.842468 31 C 14.456230 13.302923 12.424530 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503235 33 H 2.152755 3.245206 2.138100 6.590711 14.022333 34 H 4.374647 4.264651 3.729316 5.830949 13.220878 35 H 6.818760 5.660302 6.102998 7.856605 14.463892 36 H 6.325782 4.810594 4.210313 2.560215 9.754405 37 H 9.195336 8.898959 7.664331 3.347441 7.724821 38 H 11.152590 10.589507 9.435337 4.086543 5.639627 39 H 13.423655 12.658914 11.586498 5.835936 3.498547 40 H 12.710134 11.288981 10.584225 4.868848 3.501103 41 H 10.255157 8.880149 8.145746 2.483466 5.658819 42 H 4.218820 2.508755 2.056957 4.778872 11.999200 43 H 3.990682 3.242326 2.081370 4.531228 11.806979 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368535 3.300142 1.559398 0.000000 15 C 4.253656 3.831486 2.579157 1.572265 0.000000 16 C 4.427005 4.042452 3.616359 2.579148 1.401527 17 C 4.943976 5.054400 4.761763 3.851978 2.404427 18 C 5.341666 5.808548 5.144365 4.384468 2.812243 19 C 5.166406 5.638752 4.465620 3.875124 2.432298 20 C 4.618342 4.717084 3.186700 2.597975 1.398687 21 C 5.724078 4.673350 2.501098 1.485249 2.455184 22 C 6.871096 5.534046 3.563710 2.581084 3.655282 23 C 8.856050 7.184075 5.630643 4.760317 5.902269 24 C 9.063238 7.617453 5.678446 4.816679 5.815373 25 C 10.428728 9.044097 6.999560 6.188548 7.093485 26 C 11.533744 10.009421 8.122206 7.327445 8.305887 27 C 12.802678 11.334554 9.360013 8.589730 9.505060 28 C 13.076446 11.782443 9.622225 8.875556 9.660760 29 C 12.118901 10.980978 8.700753 7.966991 8.645808 30 C 10.774230 9.609998 7.357414 6.590910 7.312692 31 C 14.452287 13.192338 10.997134 10.272783 11.017289 32 H 1.081439 3.140865 4.474575 5.327809 5.010686 33 H 3.156880 1.079711 2.863834 3.405663 4.218580 34 H 4.565652 3.814157 3.852869 2.806076 2.181292 35 H 6.129371 6.765871 6.217728 5.469332 3.897306 36 H 6.011015 5.287423 2.909609 2.196711 2.686247 37 H 9.677544 7.898168 6.542041 5.707943 6.866747 38 H 11.501786 9.841110 8.166729 7.374745 8.443119 39 H 13.664591 12.114019 10.239125 9.476272 10.435242 40 H 12.512526 11.523820 9.152573 8.458814 9.015597 41 H 10.079262 9.076884 6.726603 5.981328 6.579240 42 H 3.758135 3.344071 1.087134 2.183160 2.840150 43 H 4.117804 2.778329 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577184 4.712850 5.020004 4.303030 3.023206 22 C 4.541893 5.716483 6.141989 5.531517 4.326484 23 C 6.509823 7.708995 8.311290 7.857972 6.714196 24 C 6.612414 7.703810 8.076903 7.457425 6.354264 25 C 7.921780 8.925015 9.178750 8.497337 7.470793 26 C 9.045366 10.084826 10.431905 9.819812 8.784998 27 C 10.274694 11.252046 11.508904 10.852212 9.873033 28 C 10.517050 11.393867 11.480865 10.730067 9.831544 29 C 9.573868 10.386821 10.359692 9.538057 8.681093 30 C 8.245331 9.114877 9.155407 8.352716 7.427924 31 C 11.879770 12.709123 12.735193 11.964371 11.117841 32 H 5.087667 5.351761 5.605712 5.500787 5.184519 33 H 4.363721 5.517796 6.418822 6.299387 5.293064 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405598 2.143698 1.089219 2.179419 3.386013 36 H 3.964094 4.879742 4.877888 3.927054 2.710291 37 H 7.372294 8.578472 9.258286 8.873695 7.743915 38 H 9.086766 10.193762 10.677998 10.155000 9.078657 39 H 11.153739 12.155261 12.472588 11.858536 10.868326 40 H 9.988845 10.704936 10.538376 9.652487 8.885895 41 H 7.582842 8.384243 8.311548 7.435890 6.550054 42 H 4.075446 5.032229 5.117687 4.193227 2.941186 43 H 4.482922 5.720690 6.185533 5.512320 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571057 4.985267 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657934 7.857741 9.900330 10.063743 11.410326 33 H 4.675921 5.288487 6.624121 7.230798 8.677637 34 H 3.900279 4.641941 6.315954 6.646499 8.020044 35 H 6.056514 7.139860 9.260561 8.993860 10.036186 36 H 1.084034 2.088688 4.473855 3.880321 4.940238 37 H 4.855834 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796027 4.084905 2.679513 2.152736 42 H 2.706199 3.891789 6.106361 5.912709 7.107865 43 H 2.760518 3.459552 5.192549 5.362174 6.677243 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799246 14.025706 13.025318 11.694498 33 H 9.529388 10.882522 11.446172 10.754736 9.384778 34 H 9.029319 10.313635 10.695897 9.865586 8.517204 35 H 11.285661 12.318121 12.237883 11.100100 9.949196 36 H 6.272662 7.347522 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316888 9.468570 9.579049 8.554566 7.265392 43 H 7.692801 8.943984 9.302239 8.487178 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387943 0.000000 33 H 12.866681 4.171588 0.000000 34 H 12.085448 5.297144 3.913808 0.000000 35 H 13.449789 6.248119 7.400112 4.270772 0.000000 36 H 8.658571 6.852051 5.458620 4.524225 5.861573 37 H 6.614814 10.736784 7.233185 7.071248 10.193306 38 H 4.586665 12.542882 9.258077 8.942313 11.559351 39 H 2.679547 14.679756 11.596351 11.124760 13.283205 40 H 2.681472 13.369767 11.384304 10.380589 11.221615 41 H 4.602936 10.954601 8.963119 7.968234 9.091472 42 H 10.904437 4.601814 3.843739 4.546294 6.153220 43 H 10.678915 5.144806 2.777616 4.542110 7.266837 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562820 6.342402 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080192 8.491979 10.401370 8.889881 43 H 3.311286 6.023440 7.659230 9.766424 9.016696 41 42 43 41 H 0.000000 42 H 6.527418 0.000000 43 H 6.649693 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098738 0.0578063 0.0546324 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5857585567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000012 -0.000008 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000547 -0.000000117 -0.000000212 2 9 -0.000000625 0.000001335 0.000000325 3 9 0.000000503 0.000000054 0.000000241 4 8 -0.000000634 0.000000074 -0.000000286 5 1 -0.000000723 0.000000334 -0.000000153 6 7 -0.000000962 -0.000000267 -0.000000480 7 7 -0.000000362 -0.000000269 -0.000000243 8 7 -0.000000511 -0.000000286 -0.000000358 9 7 0.000000237 -0.000000113 0.000000006 10 7 0.000001412 -0.000000441 0.000000448 11 6 -0.000000714 -0.000000119 -0.000000390 12 6 -0.000000853 -0.000000264 -0.000000503 13 6 -0.000000269 -0.000000371 -0.000000293 14 6 -0.000000143 0.000000025 -0.000000130 15 6 -0.000000140 0.000000364 0.000000159 16 6 -0.000000525 0.000000677 0.000000018 17 6 -0.000000447 0.000000891 0.000000177 18 6 0.000000026 0.000001056 0.000000462 19 6 0.000000277 0.000000633 0.000000423 20 6 0.000000067 0.000000435 0.000000150 21 6 -0.000000001 -0.000000031 -0.000000033 22 6 -0.000000024 -0.000000069 0.000000023 23 6 -0.000000233 -0.000000123 -0.000000207 24 6 0.000000116 -0.000000315 -0.000000006 25 6 0.000000404 -0.000000244 0.000000065 26 6 0.000000296 -0.000000327 0.000000002 27 6 0.000000543 -0.000000303 0.000000114 28 6 0.000000924 -0.000000352 0.000000280 29 6 0.000001048 -0.000000303 0.000000380 30 6 0.000000785 -0.000000202 0.000000268 31 6 0.000001270 -0.000000452 0.000000251 32 1 -0.000000662 -0.000000144 -0.000000355 33 1 -0.000001053 -0.000000301 -0.000000584 34 1 -0.000000755 0.000000692 -0.000000002 35 1 0.000000018 0.000001237 0.000000567 36 1 0.000000307 -0.000000021 0.000000089 37 1 -0.000000449 -0.000000178 -0.000000298 38 1 -0.000000007 -0.000000325 -0.000000144 39 1 0.000000467 -0.000000419 0.000000004 40 1 0.000001349 -0.000000279 0.000000463 41 1 0.000000871 -0.000000168 0.000000297 42 1 0.000000058 -0.000000430 -0.000000164 43 1 -0.000000339 -0.000000575 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001412 RMS 0.000000486 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 0.000000031 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 21 22 55 DE= -2.32D-11 DEPred=-1.34D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00278 0.00487 0.00580 0.00853 Eigenvalues --- 0.01215 0.01471 0.01511 0.01617 0.01735 Eigenvalues --- 0.01760 0.01804 0.01947 0.02015 0.02018 Eigenvalues --- 0.02042 0.02077 0.02085 0.02090 0.02127 Eigenvalues --- 0.02131 0.02137 0.02160 0.02167 0.02240 Eigenvalues --- 0.02281 0.02321 0.02379 0.02425 0.02448 Eigenvalues --- 0.02512 0.04136 0.04613 0.04832 0.05462 Eigenvalues --- 0.05740 0.06364 0.06544 0.07200 0.07585 Eigenvalues --- 0.07834 0.08210 0.09470 0.12202 0.12885 Eigenvalues --- 0.14686 0.15379 0.15842 0.15932 0.15984 Eigenvalues --- 0.15996 0.16005 0.16006 0.16035 0.16107 Eigenvalues --- 0.16226 0.17481 0.19180 0.19706 0.22027 Eigenvalues --- 0.22730 0.22936 0.23097 0.23242 0.23806 Eigenvalues --- 0.23963 0.24069 0.24367 0.24566 0.24944 Eigenvalues --- 0.25083 0.25115 0.25290 0.25751 0.26025 Eigenvalues --- 0.26755 0.28177 0.31182 0.33135 0.33558 Eigenvalues --- 0.34444 0.34725 0.35021 0.35083 0.35302 Eigenvalues --- 0.35388 0.35413 0.35492 0.35572 0.35723 Eigenvalues --- 0.35909 0.35976 0.36374 0.36945 0.38929 Eigenvalues --- 0.39248 0.39761 0.40457 0.41215 0.41926 Eigenvalues --- 0.42499 0.42523 0.44226 0.44776 0.44957 Eigenvalues --- 0.45391 0.45950 0.46103 0.46146 0.47961 Eigenvalues --- 0.48152 0.49710 0.50445 0.50610 0.50983 Eigenvalues --- 0.52472 0.53120 0.53493 0.54601 0.55440 Eigenvalues --- 0.58766 0.64976 1.25699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.69807263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.88749354D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23208 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00001 0.00001 -2.91126 D6 -0.81181 0.00000 0.00000 0.00001 0.00001 -0.81180 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79103 -0.00000 0.00000 -0.00002 -0.00002 1.79101 D21 -0.32497 -0.00000 0.00000 -0.00002 -0.00002 -0.32499 D22 -2.39977 -0.00000 0.00000 -0.00002 -0.00002 -2.39979 D23 -1.32129 -0.00000 0.00000 -0.00001 -0.00001 -1.32130 D24 2.84589 -0.00000 0.00000 -0.00002 -0.00002 2.84588 D25 0.77110 -0.00000 0.00000 -0.00002 -0.00002 0.77108 D26 0.01019 -0.00000 0.00000 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0.00000 1.00913 D45 0.12437 -0.00000 0.00000 -0.00001 -0.00001 0.12436 D46 -3.01622 0.00000 0.00000 -0.00001 -0.00001 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 0.00000 0.00000 -0.00001 -0.00001 1.23278 D49 2.26740 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87319 -0.00000 0.00000 -0.00001 -0.00001 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06768 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05132 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06636 0.00000 0.00000 0.00001 0.00001 0.06637 D72 -3.12743 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 0.00002 0.00002 -3.09441 D80 0.04737 0.00000 0.00000 0.00002 0.00002 0.04739 D81 0.05652 0.00000 0.00000 0.00002 0.00002 0.05654 D82 -3.08486 0.00000 0.00000 0.00002 0.00002 -3.08484 D83 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000021 0.000004 NO Predicted change in Energy=-5.951542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331333 7.730131 2 9 0 -0.352830 7.444815 1.377618 3 9 0 2.907638 10.175718 4.807866 4 8 0 2.678586 5.922072 5.014922 5 1 0 1.729872 5.728167 4.974032 6 7 0 5.251782 6.053647 1.657569 7 7 0 4.960967 8.133023 2.522912 8 7 0 4.759210 7.181675 3.479120 9 7 0 1.858172 7.717756 8.755143 10 7 0 -0.058496 9.158444 15.995530 11 6 0 5.252189 7.403785 1.456850 12 6 0 4.934367 5.954310 2.939270 13 6 0 4.383986 7.547939 4.830521 14 6 0 2.867214 7.325245 5.116053 15 6 0 1.980881 8.110985 4.082107 16 6 0 1.171939 7.413934 3.174357 17 6 0 0.426769 8.133849 2.247582 18 6 0 0.414308 9.532623 2.229134 19 6 0 1.242989 10.213574 3.107063 20 6 0 2.014243 9.506331 3.991428 21 6 0 2.512159 7.838986 6.463633 22 6 0 2.175587 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365798 24 6 0 1.630332 6.838447 9.745691 25 6 0 1.269882 7.315620 11.094897 26 6 0 1.080288 6.424622 12.164970 27 6 0 0.738740 6.893832 13.426707 28 6 0 0.581020 8.273688 13.639508 29 6 0 0.770095 9.173887 12.576455 30 6 0 1.111087 8.694463 11.319389 31 6 0 0.228218 8.761943 14.939581 32 1 0 5.478902 7.860717 0.503265 33 1 0 4.821123 5.044692 3.509837 34 1 0 1.144088 6.332393 3.136369 35 1 0 -0.281965 10.036615 1.560109 36 1 0 2.512622 8.915723 6.589208 37 1 0 1.614382 4.611565 9.978869 38 1 0 1.200962 5.356517 12.025075 39 1 0 0.594984 6.199631 14.246754 40 1 0 0.648754 10.238578 12.741175 41 1 0 1.257352 9.383456 10.496426 42 1 0 4.635627 8.596720 4.966887 43 1 0 4.951816 6.938765 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157291 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973752 4.264837 0.000000 5 H 2.820366 4.496523 4.603852 0.969190 0.000000 6 N 6.844361 5.781470 5.693053 4.232076 4.848578 7 N 6.535209 5.479212 3.689143 4.038277 4.715007 8 N 5.306317 5.533399 3.762736 2.876505 3.677544 9 N 2.616872 7.706549 4.766965 4.229280 4.274544 10 N 9.379017 14.720954 11.618805 11.770279 11.680688 11 C 7.286917 5.605729 4.940632 4.634521 5.252141 12 C 5.562146 5.710938 5.041782 3.065602 3.802654 13 C 4.264625 5.862644 3.014189 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109272 2.356723 3.648076 2.807725 2.528226 17 C 6.401530 1.356238 4.108405 4.197715 3.862501 18 C 7.143021 2.381706 3.644191 5.091527 4.872274 19 C 6.788480 3.633683 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850734 2.891070 2.408531 2.699342 22 C 1.789697 6.718889 4.202481 2.886050 2.998012 23 C 1.696432 8.490209 6.637306 4.468328 4.398300 24 C 2.575640 8.621210 6.095163 4.931405 4.900139 25 C 4.010474 9.852684 7.098533 6.394725 6.340078 26 C 4.697688 10.929848 8.457950 7.343725 7.253731 27 C 6.079814 12.110972 9.474139 8.687084 8.590043 28 C 6.791822 12.325301 9.328921 9.182230 9.104395 29 C 6.343071 11.387036 8.119343 8.449462 8.401844 30 C 5.033084 10.126375 6.915319 7.063250 7.031740 31 C 8.218716 13.638155 10.574956 10.609807 10.524777 32 H 8.337907 5.911562 5.522700 5.652890 6.212146 33 H 4.987848 6.089067 5.627942 2.761438 3.488099 34 H 4.813932 2.563484 4.546995 2.460084 2.021197 35 H 8.140071 2.599184 4.554211 6.134335 5.853638 36 H 3.776435 6.126586 2.217387 3.386423 3.658142 37 H 2.427481 9.267078 7.705295 5.243160 5.129184 38 H 4.404767 10.961003 8.844521 7.186478 7.080613 39 H 6.762142 12.963930 10.500012 9.468112 9.353803 40 H 7.178476 11.744731 8.248873 9.080056 9.046609 41 H 4.991980 9.460638 5.975855 6.636864 6.639371 42 H 4.933328 6.252555 2.346160 3.314522 4.083143 43 H 3.884067 6.760036 3.897250 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044818 0.000000 10 N 15.601793 14.413810 13.556490 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577401 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123811 14 C 4.389105 3.429386 2.505956 3.796736 11.414175 15 C 4.561778 3.363405 2.991041 4.691157 12.132018 16 C 4.560279 3.911292 3.607677 5.631021 12.997683 17 C 5.287354 4.542550 4.603625 6.676106 13.794613 18 C 5.985910 4.766267 5.095841 6.925841 13.779593 19 C 5.956211 4.300382 4.657752 6.205510 12.996912 20 C 5.277271 3.567310 3.633364 5.090809 12.186703 21 C 5.813022 4.648914 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859113 1.345923 8.930313 23 C 8.482187 8.004704 6.821099 2.312073 7.791438 24 C 8.896546 8.058387 7.012674 1.343980 6.877137 25 C 10.320429 9.368628 8.378151 2.445863 5.401555 26 C 11.311254 10.533166 9.463170 3.728837 4.841880 27 C 12.632737 11.758211 10.733197 4.873960 3.516092 28 C 13.050343 11.949160 11.040074 5.079094 2.596654 29 C 12.208336 10.941687 10.131310 4.231625 3.518079 30 C 10.838359 9.618461 8.778789 2.843844 4.842468 31 C 14.456240 13.302936 12.424544 6.480305 1.163807 32 H 2.156272 2.102708 3.136044 9.012415 16.503247 33 H 2.152755 3.245206 2.138100 6.590719 14.022345 34 H 4.374666 4.264641 3.729325 5.830932 13.220847 35 H 6.818790 5.660299 6.103010 7.856577 14.463834 36 H 6.325783 4.810590 4.210312 2.560215 9.754407 37 H 9.195341 8.898965 7.664342 3.347441 7.724820 38 H 11.152592 10.589510 9.435342 4.086543 5.639627 39 H 13.423660 12.658921 11.586506 5.835935 3.498547 40 H 12.710147 11.288996 10.584241 4.868849 3.501102 41 H 10.255169 8.880162 8.145762 2.483467 5.658819 42 H 4.218821 2.508759 2.056958 4.778883 11.999221 43 H 3.990679 3.242331 2.081369 4.531241 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368529 3.300147 1.559397 0.000000 15 C 4.253654 3.831502 2.579159 1.572265 0.000000 16 C 4.427005 4.042478 3.616363 2.579148 1.401527 17 C 4.943979 5.054430 4.761767 3.851978 2.404427 18 C 5.341673 5.808575 5.144368 4.384468 2.812243 19 C 5.166411 5.638772 4.465621 3.875124 2.432298 20 C 4.618342 4.717098 3.186700 2.597975 1.398687 21 C 5.724076 4.673353 2.501099 1.485249 2.455180 22 C 6.871097 5.534052 3.563718 2.581085 3.655274 23 C 8.856053 7.184084 5.630656 4.760317 5.902259 24 C 9.063242 7.617461 5.678458 4.816679 5.815361 25 C 10.428734 9.044106 6.999573 6.188548 7.093472 26 C 11.533749 10.009428 8.122217 7.327445 8.305875 27 C 12.802685 11.334563 9.360026 8.589731 9.505047 28 C 13.076456 11.782454 9.622240 8.875556 9.660745 29 C 12.118912 10.980990 8.700770 7.966992 8.645791 30 C 10.774240 9.610010 7.357431 6.590911 7.312676 31 C 14.452298 13.192350 10.997149 10.272784 11.017273 32 H 1.081439 3.140865 4.474575 5.327801 5.010679 33 H 3.156880 1.079711 2.863833 3.405674 4.218604 34 H 4.565650 3.814185 3.852875 2.806077 2.181292 35 H 6.129382 6.765901 6.217732 5.469332 3.897306 36 H 6.011014 5.287424 2.909607 2.196711 2.686244 37 H 9.677548 7.898177 6.542055 5.707944 6.866736 38 H 11.501788 9.841114 8.166736 7.374745 8.443110 39 H 13.664597 12.114025 10.239136 9.476272 10.435230 40 H 12.512540 11.523835 9.152592 8.458815 9.015579 41 H 10.079274 9.076898 6.726622 5.981329 6.579222 42 H 3.758138 3.344070 1.087134 2.183160 2.840150 43 H 4.117806 2.778323 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390132 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577178 4.712843 5.019997 4.303025 3.023203 22 C 4.541879 5.716467 6.141973 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857956 6.714187 24 C 6.612393 7.703783 8.076876 7.457406 6.354254 25 C 7.921756 8.924983 9.178717 8.497314 7.470780 26 C 9.045345 10.084797 10.431876 9.819792 8.784987 27 C 10.274670 11.252013 11.508870 10.852188 9.873021 28 C 10.517022 11.393828 11.480824 10.730039 9.831530 29 C 9.573837 10.386778 10.359648 9.538026 8.681077 30 C 8.245302 9.114837 9.155366 8.352687 7.427909 31 C 11.879740 12.709081 12.735149 11.964341 11.117825 32 H 5.087659 5.351756 5.605712 5.500787 5.184515 33 H 4.363759 5.517837 6.418858 6.299413 5.293083 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964090 4.879736 4.877882 3.927049 2.710288 37 H 7.372273 8.578444 9.258259 8.873677 7.743905 38 H 9.086750 10.193739 10.677974 10.154984 9.078649 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988811 10.704889 10.538327 9.652453 8.885877 41 H 7.582810 8.384200 8.311503 7.435858 6.550037 42 H 4.075449 5.032232 5.117689 4.193227 2.941185 43 H 4.482926 5.720694 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440867 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808135 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657930 7.857739 9.900331 10.063746 11.410331 33 H 4.675929 5.288497 6.624133 7.230808 8.677647 34 H 3.900274 4.641928 6.315934 6.646478 8.020021 35 H 6.056505 7.139841 9.260531 8.993827 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229890 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706202 3.891798 6.106375 5.912724 7.107881 43 H 2.760519 3.459563 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432847 2.459206 3.726902 32 H 12.546137 13.799252 14.025715 13.025329 11.694507 33 H 9.529396 10.882531 11.446183 10.754749 9.384791 34 H 9.029298 10.313611 10.695869 9.865555 8.517176 35 H 11.285624 12.318079 12.237832 11.100045 9.949146 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226474 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316902 9.468585 9.579068 8.554588 7.265413 43 H 7.692817 8.944003 9.302262 8.487204 7.160065 31 32 33 34 35 31 C 0.000000 32 H 15.387953 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085419 5.297134 3.913852 0.000000 35 H 13.449734 6.248123 7.400151 4.270771 0.000000 36 H 8.658572 6.852048 5.458624 4.524221 5.861566 37 H 6.614813 10.736786 7.233198 7.071226 10.193273 38 H 4.586665 12.542883 9.258082 8.942297 11.559321 39 H 2.679547 14.679760 11.596358 11.124738 13.283164 40 H 2.681472 13.369779 11.384319 10.380556 11.221553 41 H 4.602936 10.954610 8.963134 7.968203 9.091418 42 H 10.904457 4.601819 3.843736 4.546298 6.153222 43 H 10.678939 5.144809 2.777605 4.542117 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216491 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080208 8.491988 10.401383 8.889905 43 H 3.311283 6.023462 7.659242 9.766440 9.016724 41 42 43 41 H 0.000000 42 H 6.527442 0.000000 43 H 6.649720 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860103996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000012 0.000008 -0.000003 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1747. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000513 -0.000000127 -0.000000300 2 9 -0.000000687 0.000001278 0.000000250 3 9 0.000000450 0.000000075 0.000000243 4 8 -0.000000633 0.000000041 -0.000000294 5 1 -0.000000714 0.000000347 -0.000000133 6 7 -0.000000981 -0.000000185 -0.000000570 7 7 -0.000000280 -0.000000196 -0.000000282 8 7 -0.000000510 -0.000000262 -0.000000311 9 7 0.000000263 -0.000000192 0.000000062 10 7 0.000001441 -0.000000455 0.000000417 11 6 -0.000000718 -0.000000248 -0.000000298 12 6 -0.000000862 -0.000000304 -0.000000575 13 6 -0.000000244 -0.000000330 -0.000000202 14 6 -0.000000424 0.000000121 -0.000000134 15 6 -0.000000170 0.000000248 0.000000037 16 6 -0.000000411 0.000000751 0.000000144 17 6 -0.000000323 0.000001078 0.000000316 18 6 -0.000000066 0.000000903 0.000000384 19 6 0.000000233 0.000000711 0.000000373 20 6 0.000000177 0.000000287 0.000000255 21 6 0.000000025 -0.000000065 0.000000007 22 6 -0.000000023 0.000000025 -0.000000101 23 6 -0.000000257 -0.000000192 -0.000000170 24 6 0.000000069 -0.000000090 0.000000007 25 6 0.000000399 -0.000000249 0.000000068 26 6 0.000000295 -0.000000289 -0.000000048 27 6 0.000000552 -0.000000401 0.000000055 28 6 0.000000939 -0.000000356 0.000000255 29 6 0.000001070 -0.000000265 0.000000304 30 6 0.000000799 -0.000000264 0.000000219 31 6 0.000001208 -0.000000378 0.000000430 32 1 -0.000000649 -0.000000151 -0.000000326 33 1 -0.000001063 -0.000000329 -0.000000579 34 1 -0.000000753 0.000000703 -0.000000028 35 1 0.000000048 0.000001261 0.000000548 36 1 0.000000300 -0.000000083 0.000000128 37 1 -0.000000422 -0.000000227 -0.000000253 38 1 -0.000000005 -0.000000337 -0.000000146 39 1 0.000000459 -0.000000432 0.000000037 40 1 0.000001362 -0.000000253 0.000000484 41 1 0.000000888 -0.000000171 0.000000315 42 1 0.000000033 -0.000000423 -0.000000178 43 1 -0.000000300 -0.000000574 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000487 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 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 21 22 56 DE= 3.41D-11 DEPred=-5.95D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00308 0.00482 0.00572 0.00854 Eigenvalues --- 0.01216 0.01472 0.01500 0.01618 0.01735 Eigenvalues --- 0.01759 0.01799 0.01949 0.02014 0.02018 Eigenvalues --- 0.02039 0.02067 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02167 0.02249 Eigenvalues --- 0.02262 0.02320 0.02377 0.02422 0.02448 Eigenvalues --- 0.02506 0.04144 0.04689 0.04852 0.05461 Eigenvalues --- 0.05741 0.06430 0.06514 0.07225 0.07558 Eigenvalues --- 0.07834 0.08209 0.09470 0.12183 0.12844 Eigenvalues --- 0.14709 0.15473 0.15823 0.15925 0.15983 Eigenvalues --- 0.15997 0.16005 0.16006 0.16032 0.16109 Eigenvalues --- 0.16228 0.17491 0.19260 0.19877 0.22024 Eigenvalues --- 0.22724 0.22934 0.23087 0.23248 0.23811 Eigenvalues --- 0.23974 0.24066 0.24356 0.24580 0.24949 Eigenvalues --- 0.25080 0.25112 0.25301 0.25754 0.26034 Eigenvalues --- 0.26735 0.28216 0.31182 0.33163 0.33524 Eigenvalues --- 0.34447 0.34719 0.35021 0.35084 0.35300 Eigenvalues --- 0.35387 0.35414 0.35488 0.35573 0.35733 Eigenvalues --- 0.35908 0.35973 0.36369 0.36984 0.38924 Eigenvalues --- 0.39298 0.39799 0.40468 0.41252 0.41927 Eigenvalues --- 0.42466 0.42559 0.44254 0.44777 0.44961 Eigenvalues --- 0.45397 0.45933 0.46107 0.46148 0.47961 Eigenvalues --- 0.48128 0.49749 0.50468 0.50592 0.51021 Eigenvalues --- 0.52497 0.53142 0.53508 0.54615 0.55449 Eigenvalues --- 0.58744 0.64914 1.25715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.29043230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.49107175D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003552 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 -0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91126 -0.00000 0.00000 -0.00001 -0.00001 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00001 -0.00001 -0.81181 D7 1.28036 0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79101 0.00000 0.00000 0.00001 0.00001 1.79103 D21 -0.32499 0.00000 0.00000 0.00001 0.00001 -0.32498 D22 -2.39979 0.00000 0.00000 0.00001 0.00001 -2.39977 D23 -1.32130 0.00000 0.00000 0.00001 0.00001 -1.32129 D24 2.84588 0.00000 0.00000 0.00001 0.00001 2.84589 D25 0.77108 0.00000 0.00000 0.00001 0.00001 0.77110 D26 0.01019 0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 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-0.00006 0.05648 D82 -3.08484 -0.00000 0.00000 -0.00006 -0.00006 -3.08491 D83 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 -0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.518831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730135 2 9 0 -0.352815 7.444783 1.377597 3 9 0 2.907605 10.175720 4.807865 4 8 0 2.678587 5.922072 5.014924 5 1 0 1.729875 5.728160 4.974035 6 7 0 5.251788 6.053668 1.657574 7 7 0 4.960976 8.133042 2.522924 8 7 0 4.759207 7.181690 3.479126 9 7 0 1.858162 7.717754 8.755143 10 7 0 -0.058477 9.158448 15.995536 11 6 0 5.252203 7.403807 1.456860 12 6 0 4.934362 5.954327 2.939272 13 6 0 4.383976 7.547951 4.830526 14 6 0 2.867204 7.325247 5.116053 15 6 0 1.980871 8.110978 4.082101 16 6 0 1.171942 7.413918 3.174346 17 6 0 0.426772 8.133826 2.247565 18 6 0 0.414299 9.532599 2.229115 19 6 0 1.242968 10.213559 3.107049 20 6 0 2.014221 9.506323 3.991420 21 6 0 2.512143 7.838987 6.463632 22 6 0 2.175581 7.115836 7.593916 23 6 0 1.757074 5.490074 9.365803 24 6 0 1.630333 6.838445 9.745694 25 6 0 1.269883 7.315618 11.094900 26 6 0 1.080233 6.424617 12.164960 27 6 0 0.738689 6.893829 13.426697 28 6 0 0.581030 8.273690 13.639512 29 6 0 0.770161 9.173891 12.576472 30 6 0 1.111148 8.694467 11.319405 31 6 0 0.228233 8.761946 14.939586 32 1 0 5.478925 7.860743 0.503279 33 1 0 4.821110 5.044707 3.509834 34 1 0 1.144100 6.332377 3.136360 35 1 0 -0.281971 10.036585 1.560082 36 1 0 2.512595 8.915724 6.589205 37 1 0 1.614413 4.611563 9.978877 38 1 0 1.200854 5.356508 12.025054 39 1 0 0.594888 6.199624 14.246734 40 1 0 0.648868 10.238587 12.741203 41 1 0 1.257457 9.383463 10.496453 42 1 0 4.635609 8.596734 4.966892 43 1 0 4.951808 6.938782 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157303 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603851 0.969190 0.000000 6 N 6.844360 5.781449 5.693052 4.232078 4.848582 7 N 6.535210 5.479220 3.689150 4.038286 4.715021 8 N 5.306314 5.533391 3.762738 2.876507 3.677548 9 N 2.616872 7.706564 4.766962 4.229280 4.274543 10 N 9.379018 14.720986 11.618798 11.770279 11.680691 11 C 7.286918 5.605728 4.940634 4.634528 5.252153 12 C 5.562142 5.710913 5.041780 3.065598 3.802651 13 C 4.264619 5.862640 3.014192 2.363437 3.221256 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479571 2.556632 16 C 5.109281 2.356723 3.648076 2.807724 2.528231 17 C 6.401541 1.356238 4.108405 4.197714 3.862505 18 C 7.143031 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633682 2.380172 4.910992 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850738 2.891068 2.408531 2.699340 22 C 1.789697 6.718900 4.202479 2.886050 2.998012 23 C 1.696432 8.490227 6.637304 4.468328 4.398301 24 C 2.575641 8.621228 6.095161 4.931405 4.900139 25 C 4.010474 9.852706 7.098529 6.394726 6.340078 26 C 4.697688 10.929848 8.457950 7.343725 7.253722 27 C 6.079815 12.110976 9.474137 8.687085 8.590036 28 C 6.791823 12.325328 9.328916 9.182231 9.104397 29 C 6.343072 11.387085 8.119334 8.449463 8.401854 30 C 5.033084 10.126423 6.915311 7.063251 7.031750 31 C 8.218717 13.638185 10.574950 10.609808 10.524780 32 H 8.337910 5.911569 5.522704 5.652900 6.212161 33 H 4.987840 6.089030 5.627937 2.761425 3.488084 34 H 4.813942 2.563484 4.546995 2.460082 2.021203 35 H 8.140083 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126589 2.217385 3.386423 3.658140 37 H 2.427480 9.267099 7.705293 5.243160 5.129187 38 H 4.404769 10.960982 8.844525 7.186478 7.080597 39 H 6.762143 12.963921 10.500012 9.468112 9.353791 40 H 7.178477 11.744797 8.248861 9.080057 9.046624 41 H 4.991981 9.460707 5.975842 6.636866 6.639391 42 H 4.933322 6.252552 2.346164 3.314522 4.083144 43 H 3.884058 6.760031 3.897253 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601786 14.413801 13.556481 7.627083 0.000000 11 C 1.364976 1.324042 2.093308 8.054999 15.577393 12 C 1.324152 2.218299 1.352236 6.811537 14.340881 13 C 3.612978 2.449549 1.449561 4.670245 12.123800 14 C 4.389104 3.429393 2.505956 3.796735 11.414174 15 C 4.561771 3.363413 2.991038 4.691162 12.132026 16 C 4.560265 3.911300 3.607671 5.631031 12.997700 17 C 5.287336 4.542558 4.603618 6.676119 13.794637 18 C 5.985893 4.766273 5.095834 6.925854 13.779618 19 C 5.956198 4.300388 4.657747 6.205519 12.996927 20 C 5.277263 3.567317 3.633361 5.090814 12.186709 21 C 5.813021 4.648918 3.793233 2.386087 9.960234 22 C 6.769890 5.874359 4.859111 1.345923 8.930313 23 C 8.482185 8.004703 6.821095 2.312073 7.791440 24 C 8.896544 8.058386 7.012670 1.343980 6.877137 25 C 10.320427 9.368624 8.378146 2.445863 5.401555 26 C 11.311262 10.533174 9.463177 3.728838 4.841880 27 C 12.632743 11.758216 10.733201 4.873961 3.516092 28 C 13.050338 11.949153 11.040067 5.079094 2.596654 29 C 12.208321 10.941669 10.131291 4.231623 3.518079 30 C 10.838344 9.618444 8.778770 2.843842 4.842468 31 C 14.456235 13.302928 12.424535 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503239 33 H 2.152755 3.245206 2.138100 6.590714 14.022339 34 H 4.374652 4.264650 3.729319 5.830941 13.220865 35 H 6.818769 5.660304 6.103002 7.856593 14.463866 36 H 6.325783 4.810593 4.210313 2.560215 9.754404 37 H 9.195338 8.898962 7.664336 3.347441 7.724824 38 H 11.152611 10.589529 9.435361 4.086545 5.639626 39 H 13.423672 12.658932 11.586518 5.835936 3.498547 40 H 12.710124 11.288969 10.584214 4.868846 3.501103 41 H 10.255145 8.880134 8.145731 2.483463 5.658819 42 H 4.218821 2.508756 2.056957 4.778877 11.999207 43 H 3.990681 3.242327 2.081369 4.531234 11.806989 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368533 3.300143 1.559397 0.000000 15 C 4.253656 3.831490 2.579157 1.572265 0.000000 16 C 4.427007 4.042459 3.616360 2.579148 1.401527 17 C 4.943978 5.054408 4.761764 3.851978 2.404426 18 C 5.341670 5.808556 5.144366 4.384468 2.812243 19 C 5.166409 5.638758 4.465620 3.875124 2.432298 20 C 4.618343 4.717088 3.186700 2.597975 1.398687 21 C 5.724078 4.673351 2.501099 1.485249 2.455182 22 C 6.871097 5.534048 3.563714 2.581085 3.655279 23 C 8.856053 7.184080 5.630649 4.760317 5.902265 24 C 9.063241 7.617457 5.678453 4.816679 5.815368 25 C 10.428732 9.044102 6.999566 6.188548 7.093479 26 C 11.533757 10.009436 8.122224 7.327447 8.305876 27 C 12.802690 11.334568 9.360029 8.589732 9.505048 28 C 13.076450 11.782448 9.622231 8.875555 9.660752 29 C 12.118896 10.980974 8.700748 7.966989 8.645805 30 C 10.774225 9.609993 7.357408 6.590908 7.312691 31 C 14.452291 13.192343 10.997139 10.272783 11.017281 32 H 1.081439 3.140865 4.474575 5.327807 5.010685 33 H 3.156880 1.079711 2.863834 3.405665 4.218585 34 H 4.565653 3.814164 3.852871 2.806076 2.181291 35 H 6.129376 6.765879 6.217730 5.469332 3.897306 36 H 6.011015 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898171 6.542046 5.707943 6.866743 38 H 11.501807 9.841133 8.166757 7.374750 8.443105 39 H 13.664608 12.114038 10.239148 9.476274 10.435228 40 H 12.512516 11.523810 9.152560 8.458810 9.015597 41 H 10.079249 9.076871 6.726585 5.981324 6.579244 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117804 2.778327 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141982 5.531512 4.326481 23 C 6.509815 7.708984 8.311280 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354259 25 C 7.921769 8.925000 9.178735 8.497326 7.470786 26 C 9.045345 10.084797 10.431876 9.819792 8.784987 27 C 10.274673 11.252017 11.508874 10.852191 9.873022 28 C 10.517038 11.393850 11.480846 10.730053 9.831536 29 C 9.573866 10.386817 10.359687 9.538052 8.681089 30 C 8.245331 9.114876 9.155405 8.352713 7.427921 31 C 11.879757 12.709105 12.735172 11.964356 11.117832 32 H 5.087667 5.351762 5.605715 5.500790 5.184519 33 H 4.363730 5.517806 6.418831 6.299393 5.293068 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879739 4.877885 3.927052 2.710289 37 H 7.372286 8.578461 9.258276 8.873688 7.743911 38 H 9.086737 10.193723 10.677960 10.154975 9.078645 39 H 11.153711 12.155223 12.472550 11.858510 10.868313 40 H 9.988849 10.704942 10.538379 9.652487 8.885893 41 H 7.582853 8.384258 8.311560 7.435897 6.550056 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482923 5.720691 6.185534 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657933 7.857741 9.900332 10.063746 11.410329 33 H 4.675923 5.288490 6.624126 7.230803 8.677642 34 H 3.900277 4.641936 6.315946 6.646489 8.020034 35 H 6.056510 7.139852 9.260548 8.993845 10.036168 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855834 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912717 7.107872 43 H 2.760518 3.459557 5.192559 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799257 14.025709 13.025314 11.694493 33 H 9.529403 10.882536 11.446178 10.754733 9.384773 34 H 9.029297 10.313614 10.695885 9.865584 8.517205 35 H 11.285626 12.318085 12.237860 11.100093 9.949194 36 H 6.272664 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226475 5.280085 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316909 9.468589 9.579056 8.554561 7.265384 43 H 7.692828 8.944009 9.302249 8.487173 7.160033 31 32 33 34 35 31 C 0.000000 32 H 15.387946 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085436 5.297143 3.913818 0.000000 35 H 13.449764 6.248123 7.400122 4.270772 0.000000 36 H 8.658569 6.852050 5.458621 4.524223 5.861570 37 H 6.614817 10.736786 7.233190 7.071239 10.193294 38 H 4.586665 12.542901 9.258102 8.942283 11.559305 39 H 2.679547 14.679771 11.596371 11.124732 13.283158 40 H 2.681472 13.369756 11.384295 10.380594 11.221619 41 H 4.602936 10.954587 8.963106 7.968246 9.091487 42 H 10.904444 4.601815 3.843738 4.546295 6.153221 43 H 10.678925 5.144806 2.777614 4.542112 7.266838 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690882 7.080198 8.492011 10.401396 8.889865 43 H 3.311285 6.023448 7.659272 9.766458 9.016680 41 42 43 41 H 0.000000 42 H 6.527396 0.000000 43 H 6.649668 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578063 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858586525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000049 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1722 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000495 -0.000000102 -0.000000302 2 9 -0.000000648 0.000001307 0.000000283 3 9 0.000000415 0.000000025 0.000000157 4 8 -0.000000636 0.000000104 -0.000000235 5 1 -0.000000742 0.000000317 -0.000000169 6 7 -0.000001019 -0.000000238 -0.000000446 7 7 -0.000000375 -0.000000229 -0.000000264 8 7 -0.000000509 -0.000000340 -0.000000374 9 7 0.000000235 -0.000000113 -0.000000043 10 7 0.000001437 -0.000000458 0.000000413 11 6 -0.000000653 -0.000000134 -0.000000386 12 6 -0.000000852 -0.000000281 -0.000000485 13 6 -0.000000238 -0.000000364 -0.000000255 14 6 -0.000000213 0.000000018 -0.000000025 15 6 -0.000000168 0.000000445 0.000000071 16 6 -0.000000506 0.000000633 0.000000052 17 6 -0.000000438 0.000000885 0.000000229 18 6 0.000000019 0.000001068 0.000000417 19 6 0.000000307 0.000000618 0.000000456 20 6 0.000000159 0.000000469 0.000000257 21 6 0.000000027 -0.000000069 -0.000000032 22 6 -0.000000019 -0.000000061 0.000000011 23 6 -0.000000279 -0.000000201 -0.000000192 24 6 0.000000158 -0.000000178 -0.000000015 25 6 0.000000407 -0.000000214 0.000000078 26 6 0.000000278 -0.000000330 0.000000047 27 6 0.000000564 -0.000000314 0.000000094 28 6 0.000000949 -0.000000356 0.000000241 29 6 0.000001044 -0.000000320 0.000000362 30 6 0.000000772 -0.000000187 0.000000271 31 6 0.000001220 -0.000000415 0.000000318 32 1 -0.000000658 -0.000000133 -0.000000367 33 1 -0.000001048 -0.000000290 -0.000000601 34 1 -0.000000761 0.000000694 -0.000000035 35 1 0.000000014 0.000001257 0.000000553 36 1 0.000000309 -0.000000063 0.000000096 37 1 -0.000000460 -0.000000224 -0.000000265 38 1 0.000000003 -0.000000346 -0.000000152 39 1 0.000000468 -0.000000422 0.000000011 40 1 0.000001347 -0.000000273 0.000000467 41 1 0.000000866 -0.000000172 0.000000300 42 1 0.000000043 -0.000000436 -0.000000165 43 1 -0.000000322 -0.000000578 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 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 21 22 57 DE= 1.05D-11 DEPred=-6.52D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00312 0.00478 0.00574 0.00849 Eigenvalues --- 0.01212 0.01476 0.01505 0.01617 0.01735 Eigenvalues --- 0.01760 0.01797 0.01949 0.02015 0.02018 Eigenvalues --- 0.02038 0.02063 0.02084 0.02088 0.02129 Eigenvalues --- 0.02131 0.02140 0.02160 0.02167 0.02246 Eigenvalues --- 0.02282 0.02321 0.02379 0.02422 0.02448 Eigenvalues --- 0.02508 0.04145 0.04670 0.04838 0.05464 Eigenvalues --- 0.05761 0.06415 0.06498 0.07212 0.07559 Eigenvalues --- 0.07821 0.08209 0.09469 0.12141 0.12853 Eigenvalues --- 0.14685 0.15429 0.15814 0.15923 0.15984 Eigenvalues --- 0.15997 0.16005 0.16006 0.16031 0.16109 Eigenvalues --- 0.16226 0.17494 0.19166 0.19801 0.22023 Eigenvalues --- 0.22725 0.22922 0.23080 0.23249 0.23810 Eigenvalues --- 0.23966 0.24074 0.24341 0.24577 0.24951 Eigenvalues --- 0.25080 0.25111 0.25295 0.25755 0.26035 Eigenvalues --- 0.26737 0.28216 0.31175 0.33158 0.33538 Eigenvalues --- 0.34445 0.34721 0.35022 0.35086 0.35301 Eigenvalues --- 0.35387 0.35414 0.35490 0.35574 0.35734 Eigenvalues --- 0.35904 0.35978 0.36349 0.36950 0.38888 Eigenvalues --- 0.39278 0.39785 0.40478 0.41234 0.41925 Eigenvalues --- 0.42489 0.42608 0.44233 0.44771 0.44958 Eigenvalues --- 0.45398 0.45937 0.46111 0.46148 0.47948 Eigenvalues --- 0.48111 0.49673 0.50472 0.50614 0.51009 Eigenvalues --- 0.52491 0.53145 0.53554 0.54620 0.55507 Eigenvalues --- 0.58721 0.64880 1.25731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.89332749D-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= 6.34519116D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003910 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 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0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 -0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 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0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 -0.00000 0.00000 -0.00000 -0.00000 1.11045 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99795 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00912 D45 0.12436 0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90981 D48 1.23279 0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26739 D50 -0.87319 0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11130 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06768 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00007 0.00007 -3.09440 D80 0.04733 0.00000 0.00000 0.00006 0.00006 0.04739 D81 0.05648 0.00000 0.00000 0.00007 0.00007 0.05655 D82 -3.08491 0.00000 0.00000 0.00007 0.00007 -3.08484 D83 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 -0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-7.140486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178090 5.331333 7.730130 2 9 0 -0.352817 7.444815 1.377600 3 9 0 2.907631 10.175718 4.807867 4 8 0 2.678577 5.922073 5.014922 5 1 0 1.729862 5.728168 4.974031 6 7 0 5.251781 6.053649 1.657574 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181674 3.479126 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058483 9.158442 15.995536 11 6 0 5.252198 7.403787 1.456859 12 6 0 4.934358 5.954310 2.939273 13 6 0 4.383979 7.547937 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980878 8.110986 4.082103 16 6 0 1.171941 7.413934 3.174348 17 6 0 0.426777 8.133850 2.247569 18 6 0 0.414316 9.532623 2.229120 19 6 0 1.242993 10.213574 3.107054 20 6 0 2.014241 9.506331 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757056 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080301 6.424622 12.164975 27 6 0 0.738756 6.893832 13.426712 28 6 0 0.581027 8.273687 13.639512 29 6 0 0.770091 9.173885 12.576456 30 6 0 1.111079 8.694462 11.319389 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478919 7.860722 0.503276 33 1 0 4.821105 5.044691 3.509836 34 1 0 1.144090 6.332393 3.136360 35 1 0 -0.281951 10.036616 1.560089 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614380 4.611566 9.978870 38 1 0 1.200981 5.356518 12.025080 39 1 0 0.595009 6.199631 14.246761 40 1 0 0.648743 10.238576 12.741176 41 1 0 1.257336 9.383455 10.496425 42 1 0 4.635621 8.596718 4.966893 43 1 0 4.951806 6.938762 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973752 4.264838 0.000000 5 H 2.820368 4.496525 4.603852 0.969190 0.000000 6 N 6.844360 5.781457 5.693052 4.232078 4.848580 7 N 6.535208 5.479214 3.689146 4.038282 4.715014 8 N 5.306314 5.533393 3.762737 2.876507 3.677546 9 N 2.616872 7.706561 4.766964 4.229279 4.274545 10 N 9.379017 14.720978 11.618804 11.770278 11.680691 11 C 7.286916 5.605726 4.940633 4.634525 5.252147 12 C 5.562142 5.710923 5.041781 3.065601 3.802653 13 C 4.264620 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401538 1.356238 4.108405 4.197714 3.862503 18 C 7.143028 2.381706 3.644191 5.091527 4.872275 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699341 22 C 1.789697 6.718897 4.202480 2.886050 2.998013 23 C 1.696432 8.490223 6.637305 4.468327 4.398302 24 C 2.575641 8.621225 6.095162 4.931404 4.900141 25 C 4.010474 9.852702 7.098532 6.394725 6.340080 26 C 4.697687 10.929870 8.457948 7.343724 7.253734 27 C 6.079813 12.110995 9.474138 8.687084 8.590046 28 C 6.791822 12.325322 9.328920 9.182230 9.104397 29 C 6.343071 11.387053 8.119343 8.449462 8.401845 30 C 5.033084 10.126390 6.915319 7.063250 7.031740 31 C 8.218716 13.638178 10.574956 10.609807 10.524779 32 H 8.337908 5.911563 5.522702 5.652896 6.212154 33 H 4.987843 6.089047 5.627940 2.761433 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021200 35 H 8.140080 2.599184 4.554211 6.134335 5.853640 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267093 7.705295 5.243159 5.129187 38 H 4.404767 10.961027 8.844519 7.186477 7.080617 39 H 6.762142 12.963956 10.500010 9.468112 9.353807 40 H 7.178476 11.744746 8.248873 9.080056 9.046609 41 H 4.991981 9.460649 5.975855 6.636864 6.639371 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363408 2.991039 4.691161 12.132026 16 C 4.560271 3.911295 3.607673 5.631029 12.997696 17 C 5.287343 4.542552 4.603620 6.676116 13.794632 18 C 5.985899 4.766268 5.095836 6.925851 13.779614 19 C 5.956203 4.300383 4.657748 6.205518 12.996926 20 C 5.277266 3.567313 3.633362 5.090813 12.186710 21 C 5.813021 4.648915 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445864 5.401555 26 C 11.311248 10.533160 9.463163 3.728837 4.841880 27 C 12.632732 11.758205 10.733189 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208334 10.941685 10.131307 4.231626 3.518079 30 C 10.838357 9.618460 8.778787 2.843845 4.842468 31 C 14.456236 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022340 34 H 4.374657 4.264644 3.729321 5.830940 13.220860 35 H 6.818777 5.660299 6.103004 7.856590 14.463860 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898963 7.664338 3.347441 7.724819 38 H 11.152585 10.589502 9.435333 4.086542 5.639627 39 H 13.423654 12.658914 11.586498 5.835935 3.498547 40 H 12.710146 11.288995 10.584240 4.868849 3.501102 41 H 10.255169 8.880162 8.145762 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427004 4.042467 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761765 3.851978 2.404427 18 C 5.341669 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581084 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902263 24 C 9.063239 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533744 10.009422 8.122208 7.327444 8.305882 27 C 12.802680 11.334556 9.360017 8.589730 9.505054 28 C 13.076452 11.782449 9.622234 8.875556 9.660752 29 C 12.118910 10.980988 8.700766 7.966993 8.645797 30 C 10.774239 9.610008 7.357428 6.590911 7.312682 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501782 9.841105 8.166725 7.374744 8.443117 39 H 13.664590 12.114018 10.239127 9.476271 10.435238 40 H 12.512539 11.523833 9.152590 8.458816 9.015585 41 H 10.079274 9.076898 6.726621 5.981330 6.579227 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541885 5.716474 6.141980 5.531511 4.326481 23 C 6.509812 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076889 7.457414 6.354258 25 C 7.921767 8.924997 9.178732 8.497325 7.470786 26 C 9.045358 10.084815 10.431894 9.819804 8.784993 27 C 10.274684 11.252032 11.508890 10.852202 9.873028 28 C 10.517034 11.393845 11.480843 10.730052 9.831537 29 C 9.573848 10.386793 10.359664 9.538038 8.681084 30 C 8.245311 9.114850 9.155380 8.352697 7.427914 31 C 11.879754 12.709100 12.735169 11.964355 11.117833 32 H 5.087662 5.351757 5.605711 5.500786 5.184516 33 H 4.363744 5.517820 6.418843 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086763 10.193758 10.677993 10.154996 9.078655 39 H 11.153731 12.155251 12.472577 11.858528 10.868322 40 H 9.988821 10.704902 10.538341 9.652464 8.885883 41 H 7.582817 8.384210 8.311514 7.435866 6.550041 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857739 9.900330 10.063744 11.410329 33 H 4.675926 5.288493 6.624128 7.230803 8.677642 34 H 3.900276 4.641934 6.315943 6.646488 8.020031 35 H 6.056509 7.139850 9.260544 8.993842 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025711 13.025327 11.694506 33 H 9.529389 10.882524 11.446179 10.754746 9.384788 34 H 9.029311 10.313625 10.695881 9.865566 8.517185 35 H 11.285647 12.318103 12.237855 11.100065 9.949163 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889891 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316892 9.468575 9.579060 8.554584 7.265409 43 H 7.692804 8.943990 9.302252 8.487198 7.160060 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085432 5.297137 3.913834 0.000000 35 H 13.449759 6.248119 7.400135 4.270771 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614812 10.736785 7.233193 7.071235 10.193288 38 H 4.586666 12.542877 9.258073 8.942311 11.559344 39 H 2.679547 14.679754 11.596350 11.124754 13.283191 40 H 2.681471 13.369779 11.384317 10.380565 11.221572 41 H 4.602936 10.954611 8.963133 7.968210 9.091431 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080201 8.491976 10.401372 8.889902 43 H 3.311284 6.023453 7.659226 9.766426 9.016720 41 42 43 41 H 0.000000 42 H 6.527441 0.000000 43 H 6.649719 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859184231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000055 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1753 553. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2867 1381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000540 -0.000000122 -0.000000217 2 9 -0.000000659 0.000001291 0.000000278 3 9 0.000000526 0.000000101 0.000000300 4 8 -0.000000647 0.000000035 -0.000000307 5 1 -0.000000695 0.000000341 -0.000000143 6 7 -0.000000959 -0.000000231 -0.000000572 7 7 -0.000000320 -0.000000263 -0.000000252 8 7 -0.000000504 -0.000000259 -0.000000317 9 7 0.000000270 -0.000000160 0.000000036 10 7 0.000001437 -0.000000451 0.000000428 11 6 -0.000000712 -0.000000181 -0.000000345 12 6 -0.000000875 -0.000000260 -0.000000532 13 6 -0.000000271 -0.000000345 -0.000000262 14 6 -0.000000298 0.000000133 -0.000000176 15 6 -0.000000143 0.000000220 0.000000131 16 6 -0.000000434 0.000000741 0.000000111 17 6 -0.000000370 0.000001058 0.000000246 18 6 -0.000000026 0.000000977 0.000000447 19 6 0.000000218 0.000000680 0.000000355 20 6 0.000000068 0.000000306 0.000000131 21 6 0.000000002 -0.000000050 -0.000000016 22 6 -0.000000055 -0.000000016 -0.000000032 23 6 -0.000000225 -0.000000170 -0.000000205 24 6 0.000000077 -0.000000211 -0.000000006 25 6 0.000000390 -0.000000257 0.000000066 26 6 0.000000296 -0.000000327 -0.000000037 27 6 0.000000531 -0.000000380 0.000000091 28 6 0.000000932 -0.000000362 0.000000269 29 6 0.000001071 -0.000000250 0.000000336 30 6 0.000000803 -0.000000232 0.000000226 31 6 0.000001223 -0.000000401 0.000000374 32 1 -0.000000654 -0.000000152 -0.000000332 33 1 -0.000001059 -0.000000322 -0.000000572 34 1 -0.000000755 0.000000695 -0.000000006 35 1 0.000000053 0.000001233 0.000000570 36 1 0.000000306 -0.000000045 0.000000116 37 1 -0.000000422 -0.000000189 -0.000000289 38 1 -0.000000018 -0.000000317 -0.000000138 39 1 0.000000460 -0.000000425 0.000000018 40 1 0.000001366 -0.000000262 0.000000477 41 1 0.000000890 -0.000000167 0.000000309 42 1 0.000000052 -0.000000432 -0.000000166 43 1 -0.000000327 -0.000000571 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000487 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 0.000000023 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 21 22 58 DE= -3.00D-11 DEPred=-7.14D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00325 0.00480 0.00570 0.00853 Eigenvalues --- 0.01219 0.01473 0.01499 0.01619 0.01735 Eigenvalues --- 0.01759 0.01794 0.01949 0.02016 0.02018 Eigenvalues --- 0.02035 0.02068 0.02084 0.02088 0.02128 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02249 Eigenvalues --- 0.02265 0.02320 0.02382 0.02422 0.02448 Eigenvalues --- 0.02506 0.04146 0.04689 0.04846 0.05463 Eigenvalues --- 0.05756 0.06422 0.06515 0.07240 0.07573 Eigenvalues --- 0.07838 0.08209 0.09470 0.12215 0.12858 Eigenvalues --- 0.14730 0.15468 0.15820 0.15924 0.15984 Eigenvalues --- 0.15997 0.16005 0.16006 0.16031 0.16108 Eigenvalues --- 0.16230 0.17496 0.19306 0.19859 0.22022 Eigenvalues --- 0.22723 0.22924 0.23073 0.23242 0.23811 Eigenvalues --- 0.23978 0.24070 0.24344 0.24574 0.24952 Eigenvalues --- 0.25079 0.25110 0.25300 0.25753 0.26028 Eigenvalues --- 0.26737 0.28221 0.31185 0.33165 0.33575 Eigenvalues --- 0.34445 0.34720 0.35022 0.35089 0.35301 Eigenvalues --- 0.35388 0.35415 0.35493 0.35574 0.35733 Eigenvalues --- 0.35913 0.35981 0.36360 0.36953 0.38927 Eigenvalues --- 0.39314 0.39778 0.40467 0.41233 0.41928 Eigenvalues --- 0.42488 0.42591 0.44258 0.44782 0.44961 Eigenvalues --- 0.45389 0.45939 0.46106 0.46151 0.47989 Eigenvalues --- 0.48128 0.49782 0.50476 0.50605 0.51001 Eigenvalues --- 0.52491 0.53182 0.53537 0.54634 0.55493 Eigenvalues --- 0.58746 0.64921 1.25723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.65521081D-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: 0.43058 0.56942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002404 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 -0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 0.00000 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0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-8.482070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178105 5.331332 7.730133 2 9 0 -0.352824 7.444798 1.377610 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678588 5.922072 5.014923 5 1 0 1.729875 5.728163 4.974035 6 7 0 5.251784 6.053658 1.657570 7 7 0 4.960970 8.133032 2.522916 8 7 0 4.759209 7.181682 3.479122 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158446 15.995531 11 6 0 5.252194 7.403796 1.456854 12 6 0 4.934365 5.954319 2.939270 13 6 0 4.383982 7.547945 4.830523 14 6 0 2.867210 7.325246 5.116053 15 6 0 1.980876 8.110981 4.082105 16 6 0 1.171941 7.413926 3.174353 17 6 0 0.426770 8.133837 2.247576 18 6 0 0.414302 9.532610 2.229127 19 6 0 1.242978 10.213566 3.107058 20 6 0 2.014232 9.506327 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175587 7.115836 7.593916 23 6 0 1.757068 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080258 6.424619 12.164965 27 6 0 0.738711 6.893831 13.426701 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770130 9.173889 12.576463 30 6 0 1.111120 8.694465 11.319397 31 6 0 0.228223 8.761945 14.939582 32 1 0 5.478910 7.860730 0.503270 33 1 0 4.821118 5.044700 3.509835 34 1 0 1.144094 6.332384 3.136365 35 1 0 -0.281970 10.036600 1.560098 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614399 4.611564 9.978873 38 1 0 1.200904 5.356513 12.025064 39 1 0 0.594930 6.199627 14.246743 40 1 0 0.648814 10.238583 12.741189 41 1 0 1.257410 9.383460 10.496440 42 1 0 4.635619 8.596727 4.966888 43 1 0 4.951814 6.938774 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781460 5.693053 4.232077 4.848580 7 N 6.535210 5.479215 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379017 14.720966 11.618801 11.770279 11.680688 11 C 7.286917 5.605728 4.940633 4.634524 5.252147 12 C 5.562144 5.710926 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490217 6.637305 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852693 7.098531 6.394726 6.340077 26 C 4.697688 10.929845 8.457950 7.343725 7.253725 27 C 6.079814 12.110971 9.474138 8.687085 8.590038 28 C 6.791823 12.325311 9.328918 9.182231 9.104395 29 C 6.343071 11.387058 8.119338 8.449462 8.401848 30 C 5.033084 10.126398 6.915315 7.063251 7.031744 31 C 8.218716 13.638166 10.574952 10.609808 10.524777 32 H 8.337909 5.911564 5.522703 5.652895 6.212153 33 H 4.987845 6.089050 5.627940 2.761432 3.488093 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126587 2.217386 3.386423 3.658140 37 H 2.427480 9.267087 7.705295 5.243160 5.129184 38 H 4.404768 10.960989 8.844523 7.186479 7.080603 39 H 6.762143 12.963921 10.500012 9.468112 9.353795 40 H 7.178476 11.744762 8.248866 9.080057 9.046616 41 H 4.991981 9.460673 5.975848 6.636865 6.639381 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123807 14 C 4.389105 3.429389 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691159 12.132021 16 C 4.560272 3.911295 3.607674 5.631025 12.997689 17 C 5.287345 4.542553 4.603622 6.676112 13.794622 18 C 5.985902 4.766270 5.095838 6.925846 13.779602 19 C 5.956205 4.300385 4.657750 6.205514 12.996917 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368627 8.378149 2.445863 5.401555 26 C 11.311259 10.533171 9.463175 3.728837 4.841880 27 C 12.632742 11.758215 10.733200 4.873960 3.516092 28 C 13.050341 11.949157 11.040072 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374659 4.264645 3.729322 5.830936 13.220854 35 H 6.818780 5.660301 6.103007 7.856584 14.463845 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664340 3.347441 7.724822 38 H 11.152603 10.589521 9.435354 4.086544 5.639627 39 H 13.423668 12.658928 11.586514 5.835936 3.498547 40 H 12.710135 11.288983 10.584228 4.868847 3.501103 41 H 10.255156 8.880147 8.145746 2.483465 5.658819 42 H 4.218821 2.508758 2.056958 4.778880 11.999216 43 H 3.990680 3.242329 2.081369 4.531238 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042469 3.616361 2.579148 1.401527 17 C 4.943979 5.054420 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184082 5.630653 4.760318 5.902261 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533754 10.009434 8.122222 7.327447 8.305875 27 C 12.802689 11.334567 9.360029 8.589732 9.505046 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118905 10.980983 8.700759 7.966991 8.645797 30 C 10.774233 9.610002 7.357420 6.590909 7.312683 31 C 14.452295 13.192348 10.997146 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218596 34 H 4.565651 3.814175 3.852873 2.806077 2.181292 35 H 6.129379 6.765891 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707944 6.866739 38 H 11.501799 9.841125 8.166749 7.374748 8.443107 39 H 13.664604 12.114034 10.239144 9.476273 10.435228 40 H 12.512528 11.523823 9.152576 8.458812 9.015587 41 H 10.079261 9.076884 6.726603 5.981326 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509809 7.708976 8.311272 7.857959 6.714189 24 C 6.612399 7.703789 8.076882 7.457410 6.354256 25 C 7.921761 8.924990 9.178724 8.497318 7.470782 26 C 9.045343 10.084794 10.431873 9.819790 8.784986 27 C 10.274669 11.252012 11.508869 10.852187 9.873020 28 C 10.517028 11.393836 11.480832 10.730044 9.831531 29 C 9.573850 10.386796 10.359665 9.538037 8.681082 30 C 8.245316 9.114855 9.155384 8.352698 7.427914 31 C 11.879747 12.709090 12.735157 11.964346 11.117827 32 H 5.087662 5.351758 5.605714 5.500789 5.184517 33 H 4.363745 5.517823 6.418846 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877883 3.927050 2.710288 37 H 7.372279 8.578451 9.258266 8.873681 7.743907 38 H 9.086742 10.193728 10.677964 10.154977 9.078646 39 H 11.153711 12.155223 12.472550 11.858509 10.868312 40 H 9.988829 10.704914 10.538351 9.652468 8.885884 41 H 7.582832 8.384228 8.311531 7.435876 6.550045 42 H 4.075448 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315940 6.646483 8.020026 35 H 6.056508 7.139846 9.260538 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107878 43 H 2.760519 3.459560 5.192565 5.362189 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546142 13.799256 14.025713 13.025321 11.694499 33 H 9.529401 10.882535 11.446182 10.754742 9.384782 34 H 9.029296 10.313611 10.695875 9.865569 8.517190 35 H 11.285622 12.318078 12.237842 11.100067 9.949168 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226475 5.280084 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316908 9.468590 9.579064 8.554575 7.265399 43 H 7.692825 8.944009 9.302258 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085426 5.297137 3.913836 0.000000 35 H 13.449745 6.248123 7.400138 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071232 10.193282 38 H 4.586665 12.542893 9.258094 8.942288 11.559309 39 H 2.679547 14.679767 11.596367 11.124733 13.283157 40 H 2.681472 13.369767 11.384307 10.380575 11.221584 41 H 4.602936 10.954598 8.963120 7.968225 9.091451 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777609 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690882 7.080204 8.492002 10.401392 8.889885 43 H 3.311284 6.023457 7.659260 9.766452 9.016702 41 42 43 41 H 0.000000 42 H 6.527419 0.000000 43 H 6.649693 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859422675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000034 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 3 cycles NFock= 3 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 -0.000000501 -0.000000124 -0.000000239 2 9 -0.000000661 0.000001296 0.000000278 3 9 0.000000391 0.000000000 0.000000167 4 8 -0.000000624 0.000000052 -0.000000255 5 1 -0.000000724 0.000000345 -0.000000159 6 7 -0.000001004 -0.000000208 -0.000000501 7 7 -0.000000348 -0.000000199 -0.000000264 8 7 -0.000000496 -0.000000325 -0.000000317 9 7 0.000000233 -0.000000133 0.000000174 10 7 0.000001455 -0.000000470 0.000000381 11 6 -0.000000663 -0.000000213 -0.000000386 12 6 -0.000000874 -0.000000277 -0.000000538 13 6 -0.000000222 -0.000000333 -0.000000266 14 6 -0.000000267 -0.000000022 -0.000000171 15 6 -0.000000180 0.000000453 0.000000086 16 6 -0.000000499 0.000000637 0.000000066 17 6 -0.000000399 0.000000987 0.000000226 18 6 0.000000012 0.000001090 0.000000456 19 6 0.000000283 0.000000462 0.000000439 20 6 0.000000189 0.000000532 0.000000228 21 6 0.000000019 -0.000000021 -0.000000019 22 6 -0.000000072 -0.000000123 -0.000000043 23 6 -0.000000289 -0.000000117 -0.000000160 24 6 0.000000108 -0.000000221 -0.000000038 25 6 0.000000409 -0.000000257 0.000000054 26 6 0.000000312 -0.000000296 -0.000000100 27 6 0.000000584 -0.000000543 0.000000045 28 6 0.000000963 -0.000000374 0.000000172 29 6 0.000001074 -0.000000175 0.000000195 30 6 0.000000799 -0.000000294 0.000000207 31 6 0.000001131 -0.000000291 0.000000660 32 1 -0.000000652 -0.000000140 -0.000000337 33 1 -0.000001052 -0.000000304 -0.000000590 34 1 -0.000000753 0.000000687 -0.000000024 35 1 0.000000038 0.000001241 0.000000550 36 1 0.000000316 -0.000000008 0.000000114 37 1 -0.000000422 -0.000000175 -0.000000299 38 1 0.000000011 -0.000000308 -0.000000127 39 1 0.000000477 -0.000000426 0.000000062 40 1 0.000001331 -0.000000242 0.000000494 41 1 0.000000857 -0.000000170 0.000000317 42 1 0.000000036 -0.000000410 -0.000000157 43 1 -0.000000325 -0.000000583 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001455 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000038 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 21 22 59 DE= -4.09D-12 DEPred=-8.48D-12 R= 4.83D-01 Trust test= 4.83D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00298 0.00482 0.00575 0.00845 Eigenvalues --- 0.01209 0.01475 0.01508 0.01615 0.01735 Eigenvalues --- 0.01760 0.01804 0.01950 0.02016 0.02018 Eigenvalues --- 0.02031 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02131 0.02143 0.02160 0.02167 0.02249 Eigenvalues --- 0.02299 0.02322 0.02381 0.02421 0.02448 Eigenvalues --- 0.02510 0.04147 0.04678 0.04838 0.05463 Eigenvalues --- 0.05765 0.06420 0.06484 0.07187 0.07532 Eigenvalues --- 0.07806 0.08209 0.09466 0.12053 0.12793 Eigenvalues --- 0.14620 0.15438 0.15804 0.15920 0.15983 Eigenvalues --- 0.15997 0.16006 0.16006 0.16029 0.16106 Eigenvalues --- 0.16224 0.17481 0.19100 0.19797 0.22020 Eigenvalues --- 0.22715 0.22909 0.23053 0.23250 0.23808 Eigenvalues --- 0.23969 0.24074 0.24326 0.24577 0.24948 Eigenvalues --- 0.25082 0.25106 0.25290 0.25754 0.26034 Eigenvalues --- 0.26710 0.28235 0.31189 0.33153 0.33549 Eigenvalues --- 0.34443 0.34709 0.35021 0.35064 0.35301 Eigenvalues --- 0.35387 0.35416 0.35489 0.35575 0.35723 Eigenvalues --- 0.35910 0.35983 0.36335 0.36958 0.38866 Eigenvalues --- 0.39313 0.39771 0.40398 0.41312 0.41927 Eigenvalues --- 0.42458 0.42546 0.44239 0.44804 0.44946 Eigenvalues --- 0.45367 0.45933 0.46110 0.46152 0.47934 Eigenvalues --- 0.48080 0.49700 0.50458 0.50618 0.50979 Eigenvalues --- 0.52465 0.53093 0.53558 0.54648 0.55520 Eigenvalues --- 0.58710 0.64871 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.79032570D-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: 0.43801 0.56199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 0.00000 -0.00000 2.61357 R5 1.83150 0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 -0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 -0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 -0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 0.00000 2.04700 A1 1.55053 -0.00000 -0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.388932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730131 2 9 0 -0.352818 7.444808 1.377600 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974032 6 7 0 5.251784 6.053652 1.657575 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181678 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158444 15.995535 11 6 0 5.252199 7.403790 1.456859 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174347 17 6 0 0.426775 8.133845 2.247568 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242986 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080284 6.424620 12.164971 27 6 0 0.738739 6.893831 13.426708 28 6 0 0.581028 8.273688 13.639512 29 6 0 0.770108 9.173887 12.576460 30 6 0 1.111096 8.694463 11.319393 31 6 0 0.228229 8.761943 14.939586 32 1 0 5.478920 7.860724 0.503276 33 1 0 4.821108 5.044695 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036609 1.560089 36 1 0 2.512606 8.915723 6.589206 37 1 0 1.614390 4.611565 9.978872 38 1 0 1.200950 5.356515 12.025074 39 1 0 0.594978 6.199629 14.246754 40 1 0 0.648774 10.238579 12.741182 41 1 0 1.257366 9.383457 10.496432 42 1 0 4.635618 8.596723 4.966892 43 1 0 4.951807 6.938768 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781458 5.693054 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038282 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274544 10 N 9.379017 14.720978 11.618803 11.770279 11.680690 11 C 7.286916 5.605728 4.940635 4.634525 5.252148 12 C 5.562142 5.710924 5.041782 3.065600 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490224 6.637305 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900140 25 C 4.010474 9.852702 7.098531 6.394726 6.340079 26 C 4.697688 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110990 9.474138 8.687085 8.590043 28 C 6.791822 12.325322 9.328919 9.182231 9.104397 29 C 6.343071 11.387060 8.119340 8.449462 8.401847 30 C 5.033084 10.126397 6.915317 7.063250 7.031742 31 C 8.218716 13.638178 10.574954 10.609808 10.524779 32 H 8.337908 5.911565 5.522704 5.652895 6.212155 33 H 4.987841 6.089047 5.627940 2.761431 3.488092 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705295 5.243160 5.129186 38 H 4.404768 10.961015 8.844520 7.186478 7.080612 39 H 6.762143 12.963946 10.500011 9.468113 9.353802 40 H 7.178476 11.744758 8.248870 9.080057 9.046612 41 H 4.991981 9.460662 5.975852 6.636865 6.639375 42 H 4.933324 6.252552 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363410 2.991039 4.691162 12.132026 16 C 4.560271 3.911296 3.607674 5.631029 12.997697 17 C 5.287344 4.542554 4.603621 6.676117 13.794632 18 C 5.985901 4.766270 5.095837 6.925851 13.779613 19 C 5.956205 4.300386 4.657749 6.205518 12.996926 20 C 5.277267 3.567315 3.633363 5.090814 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791439 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463167 3.728837 4.841880 27 C 12.632734 11.758208 10.733193 4.873960 3.516092 28 C 13.050338 11.949155 11.040069 5.079094 2.596655 29 C 12.208331 10.941682 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103005 7.856590 14.463859 36 H 6.325784 4.810593 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724821 38 H 11.152591 10.589510 9.435340 4.086543 5.639627 39 H 13.423658 12.658919 11.586503 5.835936 3.498547 40 H 12.710140 11.288990 10.584233 4.868848 3.501103 41 H 10.255163 8.880156 8.145754 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334559 9.360021 8.589731 9.505053 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118907 10.980984 8.700762 7.966992 8.645799 30 C 10.774236 9.610004 7.357423 6.590910 7.312684 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010683 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765889 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501788 9.841112 8.166734 7.374746 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512534 11.523827 9.152582 8.458814 9.015588 41 H 10.079268 9.076891 6.726612 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141981 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612403 7.703796 8.076889 7.457414 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819800 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517035 11.393846 11.480842 10.730051 9.831536 29 C 9.573851 10.386798 10.359668 9.538040 8.681084 30 C 8.245316 9.114855 9.155385 8.352700 7.427916 31 C 11.879754 12.709100 12.735168 11.964354 11.117832 32 H 5.087663 5.351759 5.605714 5.500789 5.184518 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258272 8.873686 7.743910 38 H 9.086757 10.193749 10.677984 10.154991 9.078653 39 H 11.153726 12.155243 12.472570 11.858523 10.868320 40 H 9.988827 10.704911 10.538349 9.652468 8.885885 41 H 7.582826 8.384221 8.311524 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675925 5.288492 6.624126 7.230802 8.677641 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546136 13.799250 14.025711 13.025324 11.694503 33 H 9.529391 10.882526 11.446178 10.754742 9.384784 34 H 9.029307 10.313622 10.695881 9.865569 8.517189 35 H 11.285640 12.318097 12.237854 11.100070 9.949169 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554578 7.265403 43 H 7.692810 8.943995 9.302251 8.487191 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297138 3.913833 0.000000 35 H 13.449758 6.248123 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524223 5.861569 37 H 6.614814 10.736785 7.233191 7.071237 10.193289 38 H 4.586666 12.542883 9.258079 8.942304 11.559334 39 H 2.679547 14.679759 11.596355 11.124748 13.283181 40 H 2.681472 13.369774 11.384311 10.380571 11.221581 41 H 4.602936 10.954606 8.963125 7.968218 9.091443 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678928 5.144807 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491986 10.401379 8.889894 43 H 3.311284 6.023451 7.659238 9.766434 9.016710 41 42 43 41 H 0.000000 42 H 6.527430 0.000000 43 H 6.649705 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858315416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000020 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1936 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2029 761. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000503 -0.000000086 -0.000000257 2 9 -0.000000660 0.000001290 0.000000271 3 9 0.000000486 0.000000079 0.000000247 4 8 -0.000000661 0.000000097 -0.000000246 5 1 -0.000000708 0.000000326 -0.000000164 6 7 -0.000000995 -0.000000214 -0.000000529 7 7 -0.000000358 -0.000000252 -0.000000242 8 7 -0.000000489 -0.000000281 -0.000000362 9 7 0.000000231 -0.000000123 0.000000010 10 7 0.000001438 -0.000000453 0.000000428 11 6 -0.000000667 -0.000000176 -0.000000368 12 6 -0.000000886 -0.000000270 -0.000000472 13 6 -0.000000243 -0.000000358 -0.000000259 14 6 -0.000000276 0.000000040 -0.000000098 15 6 -0.000000182 0.000000307 0.000000081 16 6 -0.000000473 0.000000710 0.000000083 17 6 -0.000000368 0.000000994 0.000000283 18 6 -0.000000029 0.000000943 0.000000401 19 6 0.000000241 0.000000745 0.000000382 20 6 0.000000139 0.000000317 0.000000222 21 6 0.000000017 -0.000000051 -0.000000003 22 6 -0.000000024 -0.000000075 -0.000000062 23 6 -0.000000272 -0.000000194 -0.000000215 24 6 0.000000143 -0.000000170 -0.000000030 25 6 0.000000400 -0.000000238 0.000000089 26 6 0.000000280 -0.000000309 0.000000021 27 6 0.000000549 -0.000000320 0.000000091 28 6 0.000000945 -0.000000366 0.000000253 29 6 0.000001051 -0.000000305 0.000000376 30 6 0.000000784 -0.000000208 0.000000257 31 6 0.000001231 -0.000000424 0.000000301 32 1 -0.000000654 -0.000000138 -0.000000351 33 1 -0.000001050 -0.000000314 -0.000000590 34 1 -0.000000756 0.000000705 -0.000000024 35 1 0.000000036 0.000001253 0.000000560 36 1 0.000000310 -0.000000067 0.000000110 37 1 -0.000000438 -0.000000216 -0.000000268 38 1 -0.000000014 -0.000000338 -0.000000150 39 1 0.000000459 -0.000000419 0.000000008 40 1 0.000001363 -0.000000273 0.000000471 41 1 0.000000884 -0.000000170 0.000000306 42 1 0.000000047 -0.000000431 -0.000000167 43 1 -0.000000328 -0.000000572 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000486 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 0.000000014 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 21 22 60 DE= -3.27D-11 DEPred=-7.39D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00311 0.00480 0.00572 0.00853 Eigenvalues --- 0.01221 0.01473 0.01505 0.01618 0.01735 Eigenvalues --- 0.01759 0.01799 0.01949 0.02016 0.02018 Eigenvalues --- 0.02037 0.02070 0.02084 0.02089 0.02128 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02247 Eigenvalues --- 0.02264 0.02320 0.02385 0.02424 0.02448 Eigenvalues --- 0.02509 0.04147 0.04676 0.04841 0.05464 Eigenvalues --- 0.05753 0.06412 0.06534 0.07232 0.07575 Eigenvalues --- 0.07839 0.08209 0.09469 0.12218 0.12864 Eigenvalues --- 0.14700 0.15464 0.15835 0.15923 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16032 0.16103 Eigenvalues --- 0.16235 0.17475 0.19269 0.19859 0.22022 Eigenvalues --- 0.22709 0.22929 0.23066 0.23244 0.23811 Eigenvalues --- 0.23973 0.24078 0.24346 0.24569 0.24946 Eigenvalues --- 0.25080 0.25109 0.25302 0.25753 0.26027 Eigenvalues --- 0.26738 0.28225 0.31181 0.33184 0.33596 Eigenvalues --- 0.34443 0.34723 0.35021 0.35105 0.35302 Eigenvalues --- 0.35388 0.35416 0.35492 0.35573 0.35734 Eigenvalues --- 0.35909 0.35981 0.36356 0.36954 0.38940 Eigenvalues --- 0.39337 0.39763 0.40476 0.41257 0.41928 Eigenvalues --- 0.42481 0.42568 0.44255 0.44778 0.44964 Eigenvalues --- 0.45345 0.45944 0.46108 0.46153 0.48001 Eigenvalues --- 0.48118 0.49777 0.50458 0.50614 0.50991 Eigenvalues --- 0.52467 0.53175 0.53551 0.54654 0.55489 Eigenvalues --- 0.58762 0.64990 1.25720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.78302663D-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: 0.72556 0.27444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000440 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 3.38204 -0.00000 -0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 -0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 -0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 -0.00000 -0.00000 0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 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1.78914 A4 1.78529 0.00000 -0.00000 0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 -0.00000 0.00000 0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 -0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 -0.00000 0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 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-0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.799210D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178099 5.331333 7.730132 2 9 0 -0.352820 7.444806 1.377604 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678583 5.922073 5.014922 5 1 0 1.729869 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657573 7 7 0 4.960973 8.133028 2.522919 8 7 0 4.759208 7.181679 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158444 15.995534 11 6 0 5.252197 7.403792 1.456857 12 6 0 4.934362 5.954315 2.939272 13 6 0 4.383980 7.547942 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413929 3.174350 17 6 0 0.426773 8.133843 2.247571 18 6 0 0.414308 9.532616 2.229123 19 6 0 1.242984 10.213570 3.107056 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175582 7.115837 7.593915 23 6 0 1.757063 5.490075 9.365800 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080276 6.424620 12.164969 27 6 0 0.738730 6.893831 13.426706 28 6 0 0.581026 8.273688 13.639511 29 6 0 0.770114 9.173888 12.576461 30 6 0 1.111103 8.694464 11.319394 31 6 0 0.228226 8.761943 14.939584 32 1 0 5.478916 7.860725 0.503273 33 1 0 4.821112 5.044696 3.509836 34 1 0 1.144093 6.332388 3.136362 35 1 0 -0.281962 10.036607 1.560093 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614392 4.611565 9.978872 38 1 0 1.200937 5.356515 12.025071 39 1 0 0.594964 6.199629 14.246751 40 1 0 0.648785 10.238580 12.741184 41 1 0 1.257379 9.383458 10.496434 42 1 0 4.635619 8.596724 4.966890 43 1 0 4.951809 6.938770 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038281 4.715014 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706558 4.766964 4.229280 4.274543 10 N 9.379017 14.720973 11.618802 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935470 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490221 6.637305 4.468328 4.398300 24 C 2.575641 8.621222 6.095162 4.931405 4.900139 25 C 4.010474 9.852698 7.098531 6.394726 6.340078 26 C 4.697688 10.929857 8.457949 7.343725 7.253728 27 C 6.079814 12.110983 9.474138 8.687085 8.590041 28 C 6.791823 12.325318 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119340 8.449462 8.401847 30 C 5.033084 10.126396 6.915317 7.063250 7.031742 31 C 8.218716 13.638173 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212154 33 H 4.987843 6.089049 5.627941 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705295 5.243160 5.129185 38 H 4.404768 10.961006 8.844521 7.186478 7.080609 39 H 6.762143 12.963938 10.500011 9.468113 9.353800 40 H 7.178476 11.744757 8.248869 9.080057 9.046613 41 H 4.991981 9.460664 5.975851 6.636865 6.639376 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132024 16 C 4.560272 3.911295 3.607674 5.631028 12.997694 17 C 5.287345 4.542553 4.603621 6.676115 13.794628 18 C 5.985902 4.766270 5.095838 6.925849 13.779609 19 C 5.956205 4.300385 4.657749 6.205516 12.996922 20 C 5.277268 3.567314 3.633363 5.090812 12.186708 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311254 10.533166 9.463169 3.728837 4.841880 27 C 12.632737 11.758211 10.733195 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596655 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838353 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220858 35 H 6.818780 5.660301 6.103006 7.856587 14.463854 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152595 10.589513 9.435344 4.086543 5.639627 39 H 13.423661 12.658922 11.586507 5.835936 3.498547 40 H 12.710139 11.288988 10.584232 4.868848 3.501103 41 H 10.255161 8.880154 8.145752 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760318 5.902263 24 C 9.063241 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533749 10.009428 8.122216 7.327446 8.305879 27 C 12.802685 11.334561 9.360024 8.589731 9.505050 28 C 13.076453 11.782450 9.622235 8.875556 9.660750 29 C 12.118907 10.980984 8.700762 7.966991 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312683 31 C 14.452294 13.192346 10.997144 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542050 5.707944 6.866740 38 H 11.501791 9.841116 8.166738 7.374746 8.443112 39 H 13.664597 12.114026 10.239136 9.476273 10.435233 40 H 12.512533 11.523826 9.152581 8.458814 9.015587 41 H 10.079266 9.076889 6.726610 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311275 7.857962 6.714190 24 C 6.612401 7.703793 8.076886 7.457412 6.354258 25 C 7.921765 8.924994 9.178729 8.497322 7.470784 26 C 9.045351 10.084804 10.431883 9.819797 8.784990 27 C 10.274677 11.252022 11.508879 10.852194 9.873024 28 C 10.517032 11.393842 11.480838 10.730048 9.831534 29 C 9.573850 10.386796 10.359666 9.538038 8.681083 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879751 12.709096 12.735164 11.964351 11.117830 32 H 5.087662 5.351758 5.605714 5.500789 5.184518 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578455 9.258270 8.873684 7.743909 38 H 9.086752 10.193742 10.677977 10.154986 9.078650 39 H 11.153721 12.155237 12.472563 11.858518 10.868317 40 H 9.988827 10.704911 10.538349 9.652467 8.885884 41 H 7.582827 8.384222 8.311525 7.435873 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410330 33 H 4.675926 5.288492 6.624128 7.230804 8.677643 34 H 3.900276 4.641933 6.315942 6.646486 8.020029 35 H 6.056508 7.139848 9.260542 8.993839 10.036160 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912719 7.107876 43 H 2.760518 3.459559 5.192562 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546138 13.799252 14.025712 13.025324 11.694502 33 H 9.529395 10.882529 11.446179 10.754742 9.384784 34 H 9.029303 10.313618 10.695879 9.865568 8.517189 35 H 11.285634 12.318090 12.237849 11.100068 9.949167 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316901 9.468583 9.579062 8.554578 7.265403 43 H 7.692815 8.944000 9.302254 8.487192 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085430 5.297137 3.913835 0.000000 35 H 13.449753 6.248123 7.400137 4.270771 0.000000 36 H 8.658571 6.852050 5.458623 4.524223 5.861568 37 H 6.614814 10.736785 7.233193 7.071234 10.193286 38 H 4.586665 12.542886 9.258084 8.942298 11.559325 39 H 2.679547 14.679762 11.596358 11.124743 13.283173 40 H 2.681472 13.369772 11.384310 10.380572 11.221581 41 H 4.602936 10.954604 8.963124 7.968219 9.091444 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562820 6.342402 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491991 10.401383 8.889892 43 H 3.311284 6.023454 7.659245 9.766440 9.016708 41 42 43 41 H 0.000000 42 H 6.527428 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858715221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2867 1381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000089 -0.000000248 2 9 -0.000000674 0.000001279 0.000000255 3 9 0.000000418 0.000000028 0.000000194 4 8 -0.000000656 0.000000076 -0.000000249 5 1 -0.000000699 0.000000337 -0.000000162 6 7 -0.000000999 -0.000000208 -0.000000516 7 7 -0.000000351 -0.000000219 -0.000000263 8 7 -0.000000494 -0.000000303 -0.000000330 9 7 0.000000252 -0.000000141 0.000000051 10 7 0.000001434 -0.000000442 0.000000454 11 6 -0.000000665 -0.000000201 -0.000000373 12 6 -0.000000877 -0.000000279 -0.000000514 13 6 -0.000000247 -0.000000341 -0.000000247 14 6 -0.000000286 0.000000016 -0.000000091 15 6 -0.000000173 0.000000395 0.000000088 16 6 -0.000000458 0.000000674 0.000000105 17 6 -0.000000399 0.000000961 0.000000247 18 6 -0.000000037 0.000000988 0.000000401 19 6 0.000000288 0.000000730 0.000000436 20 6 0.000000198 0.000000358 0.000000250 21 6 0.000000009 -0.000000042 0.000000005 22 6 -0.000000047 -0.000000073 -0.000000082 23 6 -0.000000268 -0.000000171 -0.000000201 24 6 0.000000118 -0.000000179 -0.000000030 25 6 0.000000401 -0.000000241 0.000000068 26 6 0.000000289 -0.000000312 -0.000000005 27 6 0.000000550 -0.000000328 0.000000094 28 6 0.000000935 -0.000000338 0.000000279 29 6 0.000001050 -0.000000303 0.000000370 30 6 0.000000785 -0.000000223 0.000000258 31 6 0.000001242 -0.000000442 0.000000258 32 1 -0.000000654 -0.000000140 -0.000000341 33 1 -0.000001052 -0.000000305 -0.000000592 34 1 -0.000000757 0.000000694 -0.000000030 35 1 0.000000030 0.000001256 0.000000546 36 1 0.000000314 -0.000000068 0.000000110 37 1 -0.000000432 -0.000000203 -0.000000277 38 1 -0.000000006 -0.000000332 -0.000000146 39 1 0.000000468 -0.000000422 0.000000012 40 1 0.000001357 -0.000000276 0.000000468 41 1 0.000000877 -0.000000171 0.000000305 42 1 0.000000043 -0.000000428 -0.000000167 43 1 -0.000000326 -0.000000574 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 0.000000010 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 21 22 61 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00061 0.00315 0.00479 0.00571 0.00848 Eigenvalues --- 0.01210 0.01474 0.01507 0.01617 0.01735 Eigenvalues --- 0.01759 0.01801 0.01950 0.02016 0.02018 Eigenvalues --- 0.02031 0.02061 0.02084 0.02089 0.02128 Eigenvalues --- 0.02132 0.02142 0.02160 0.02167 0.02249 Eigenvalues --- 0.02280 0.02321 0.02383 0.02422 0.02448 Eigenvalues --- 0.02509 0.04144 0.04683 0.04843 0.05465 Eigenvalues --- 0.05762 0.06425 0.06496 0.07215 0.07554 Eigenvalues --- 0.07826 0.08209 0.09465 0.12159 0.12841 Eigenvalues --- 0.14684 0.15452 0.15809 0.15920 0.15984 Eigenvalues --- 0.15997 0.16005 0.16006 0.16030 0.16105 Eigenvalues --- 0.16228 0.17496 0.19204 0.19827 0.22020 Eigenvalues --- 0.22712 0.22920 0.23053 0.23255 0.23810 Eigenvalues --- 0.23970 0.24077 0.24331 0.24572 0.24946 Eigenvalues --- 0.25082 0.25106 0.25302 0.25754 0.26035 Eigenvalues --- 0.26726 0.28250 0.31178 0.33166 0.33573 Eigenvalues --- 0.34443 0.34720 0.35021 0.35088 0.35301 Eigenvalues --- 0.35387 0.35416 0.35492 0.35574 0.35731 Eigenvalues --- 0.35910 0.35981 0.36336 0.36967 0.38905 Eigenvalues --- 0.39324 0.39778 0.40505 0.41252 0.41927 Eigenvalues --- 0.42508 0.42603 0.44245 0.44770 0.44961 Eigenvalues --- 0.45342 0.45938 0.46110 0.46154 0.47931 Eigenvalues --- 0.48068 0.49743 0.50465 0.50609 0.50996 Eigenvalues --- 0.52466 0.53150 0.53584 0.54663 0.55518 Eigenvalues --- 0.58721 0.64905 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.56136867D-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= 6.13259229D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000319 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23208 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 -0.00000 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-3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09443 0.00000 0.00000 0.00000 0.00000 -3.09442 D80 0.04737 0.00000 0.00000 0.00000 0.00000 0.04738 D81 0.05653 0.00000 0.00000 0.00000 0.00000 0.05653 D82 -3.08486 -0.00000 0.00000 0.00000 0.00000 -3.08486 D83 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.044589D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331333 7.730132 2 9 0 -0.352818 7.444807 1.377601 3 9 0 2.907624 10.175719 4.807867 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728166 4.974033 6 7 0 5.251783 6.053652 1.657574 7 7 0 4.960975 8.133028 2.522921 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252199 7.403791 1.456858 12 6 0 4.934360 5.954314 2.939273 13 6 0 4.383978 7.547942 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413930 3.174348 17 6 0 0.426774 8.133844 2.247569 18 6 0 0.414310 9.532617 2.229120 19 6 0 1.242985 10.213571 3.107054 20 6 0 2.014235 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080282 6.424620 12.164970 27 6 0 0.738736 6.893831 13.426707 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770110 9.173887 12.576460 30 6 0 1.111098 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860725 0.503275 33 1 0 4.821109 5.044695 3.509837 34 1 0 1.144093 6.332389 3.136360 35 1 0 -0.281958 10.036608 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614391 4.611565 9.978872 38 1 0 1.200946 5.356515 12.025073 39 1 0 0.594974 6.199629 14.246753 40 1 0 0.648777 10.238579 12.741183 41 1 0 1.257370 9.383457 10.496432 42 1 0 4.635618 8.596723 4.966891 43 1 0 4.951807 6.938769 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781458 5.693054 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038282 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274544 10 N 9.379017 14.720977 11.618802 11.770279 11.680690 11 C 7.286916 5.605727 4.940635 4.634525 5.252148 12 C 5.562142 5.710924 5.041782 3.065600 3.802653 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398301 24 C 2.575641 8.621224 6.095162 4.931405 4.900140 25 C 4.010474 9.852701 7.098531 6.394725 6.340078 26 C 4.697688 10.929862 8.457949 7.343725 7.253730 27 C 6.079814 12.110988 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387060 8.119340 8.449462 8.401847 30 C 5.033084 10.126398 6.915317 7.063250 7.031742 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987841 6.089047 5.627940 2.761431 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961013 8.844520 7.186478 7.080611 39 H 6.762142 12.963944 10.500011 9.468112 9.353802 40 H 7.178476 11.744758 8.248870 9.080057 9.046613 41 H 4.991981 9.460664 5.975851 6.636865 6.639375 42 H 4.933324 6.252552 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560271 3.911296 3.607674 5.631029 12.997696 17 C 5.287344 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766270 5.095837 6.925851 13.779612 19 C 5.956205 4.300386 4.657749 6.205518 12.996925 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482184 8.004702 6.821095 2.312073 7.791439 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311252 10.533165 9.463167 3.728837 4.841880 27 C 12.632735 11.758209 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374657 4.264645 3.729321 5.830940 13.220860 35 H 6.818778 5.660301 6.103005 7.856590 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152592 10.589510 9.435341 4.086543 5.639627 39 H 13.423659 12.658920 11.586504 5.835936 3.498547 40 H 12.710140 11.288989 10.584233 4.868848 3.501102 41 H 10.255162 8.880155 8.145753 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009426 8.122213 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700762 7.966992 8.645798 30 C 10.774235 9.610004 7.357423 6.590910 7.312684 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765889 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501789 9.841113 8.166735 7.374746 8.443113 39 H 13.664595 12.114023 10.239133 9.476272 10.435235 40 H 12.512533 11.523827 9.152582 8.458814 9.015588 41 H 10.079268 9.076891 6.726611 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045354 10.084809 10.431887 9.819800 8.784991 27 C 10.274680 11.252026 11.508884 10.852197 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359668 9.538040 8.681084 30 C 8.245316 9.114856 9.155385 8.352700 7.427916 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087663 5.351759 5.605714 5.500789 5.184518 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086756 10.193747 10.677982 10.154990 9.078652 39 H 11.153725 12.155242 12.472568 11.858522 10.868319 40 H 9.988827 10.704911 10.538350 9.652468 8.885885 41 H 7.582826 8.384221 8.311525 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694502 33 H 9.529392 10.882527 11.446178 10.754742 9.384783 34 H 9.029306 10.313621 10.695881 9.865569 8.517189 35 H 11.285639 12.318096 12.237854 11.100070 9.949169 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316898 9.468581 9.579060 8.554578 7.265403 43 H 7.692811 8.943996 9.302252 8.487191 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297138 3.913833 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458622 4.524223 5.861569 37 H 6.614814 10.736785 7.233191 7.071236 10.193288 38 H 4.586665 12.542884 9.258080 8.942302 11.559332 39 H 2.679547 14.679760 11.596355 11.124746 13.283179 40 H 2.681472 13.369773 11.384311 10.380572 11.221582 41 H 4.602936 10.954605 8.963125 7.968219 9.091444 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491987 10.401380 8.889893 43 H 3.311284 6.023452 7.659240 9.766435 9.016709 41 42 43 41 H 0.000000 42 H 6.527430 0.000000 43 H 6.649704 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858632751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3168 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3113 3034. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000469 -0.000000140 -0.000000389 2 9 -0.000000649 0.000001322 0.000000301 3 9 0.000000374 -0.000000030 0.000000131 4 8 -0.000000613 0.000000070 -0.000000262 5 1 -0.000000738 0.000000339 -0.000000150 6 7 -0.000001007 -0.000000173 -0.000000488 7 7 -0.000000347 -0.000000179 -0.000000309 8 7 -0.000000494 -0.000000308 -0.000000304 9 7 0.000000214 0.000000049 0.000000084 10 7 0.000001424 -0.000000430 0.000000486 11 6 -0.000000668 -0.000000232 -0.000000370 12 6 -0.000000856 -0.000000318 -0.000000568 13 6 -0.000000270 -0.000000346 -0.000000247 14 6 -0.000000213 -0.000000025 -0.000000244 15 6 -0.000000261 0.000000578 0.000000000 16 6 -0.000000481 0.000000649 0.000000100 17 6 -0.000000357 0.000001078 0.000000243 18 6 0.000000165 0.000001373 0.000000611 19 6 0.000000247 -0.000000236 0.000000415 20 6 0.000000074 0.000000768 0.000000127 21 6 0.000000067 0.000000023 -0.000000136 22 6 -0.000000057 -0.000000185 -0.000000019 23 6 -0.000000304 -0.000000178 -0.000000068 24 6 0.000000106 -0.000000319 0.000000112 25 6 0.000000403 -0.000000224 0.000000058 26 6 0.000000281 -0.000000324 0.000000017 27 6 0.000000540 -0.000000302 0.000000101 28 6 0.000000924 -0.000000316 0.000000314 29 6 0.000001049 -0.000000319 0.000000401 30 6 0.000000786 -0.000000205 0.000000265 31 6 0.000001263 -0.000000471 0.000000186 32 1 -0.000000660 -0.000000141 -0.000000330 33 1 -0.000001053 -0.000000309 -0.000000579 34 1 -0.000000756 0.000000682 -0.000000028 35 1 0.000000046 0.000001203 0.000000581 36 1 0.000000305 0.000000032 0.000000126 37 1 -0.000000443 -0.000000248 -0.000000252 38 1 -0.000000012 -0.000000350 -0.000000154 39 1 0.000000460 -0.000000431 0.000000009 40 1 0.000001366 -0.000000272 0.000000463 41 1 0.000000888 -0.000000159 0.000000291 42 1 0.000000045 -0.000000404 -0.000000159 43 1 -0.000000318 -0.000000592 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000069 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 21 22 62 Trust test= 0.00D+00 RLast= 8.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00056 0.00326 0.00483 0.00574 0.00852 Eigenvalues --- 0.01214 0.01474 0.01507 0.01616 0.01735 Eigenvalues --- 0.01759 0.01799 0.01950 0.02016 0.02019 Eigenvalues --- 0.02036 0.02063 0.02084 0.02088 0.02128 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02247 Eigenvalues --- 0.02270 0.02323 0.02386 0.02423 0.02448 Eigenvalues --- 0.02510 0.04160 0.04678 0.04838 0.05469 Eigenvalues --- 0.05761 0.06418 0.06508 0.07230 0.07592 Eigenvalues --- 0.07816 0.08209 0.09467 0.11921 0.12790 Eigenvalues --- 0.14811 0.15501 0.15818 0.15916 0.15986 Eigenvalues --- 0.15997 0.16005 0.16006 0.16031 0.16106 Eigenvalues --- 0.16226 0.17448 0.19374 0.19841 0.22020 Eigenvalues --- 0.22704 0.22905 0.23040 0.23248 0.23815 Eigenvalues --- 0.23970 0.24082 0.24348 0.24572 0.24955 Eigenvalues --- 0.25080 0.25108 0.25338 0.25753 0.26035 Eigenvalues --- 0.26746 0.28264 0.31203 0.33191 0.33561 Eigenvalues --- 0.34443 0.34697 0.35020 0.35093 0.35300 Eigenvalues --- 0.35388 0.35416 0.35500 0.35574 0.35730 Eigenvalues --- 0.35904 0.35980 0.36337 0.36960 0.38941 Eigenvalues --- 0.39331 0.39785 0.40526 0.41227 0.41921 Eigenvalues --- 0.42420 0.42666 0.44256 0.44798 0.44942 Eigenvalues --- 0.45341 0.45921 0.46107 0.46155 0.48039 Eigenvalues --- 0.48507 0.49818 0.50467 0.50677 0.50991 Eigenvalues --- 0.52432 0.53099 0.53577 0.54871 0.55540 Eigenvalues --- 0.58736 0.64934 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.39646380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.61511694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004246 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53976 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.555000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178123 5.331331 7.730137 2 9 0 -0.352832 7.444777 1.377622 3 9 0 2.907612 10.175720 4.807861 4 8 0 2.678602 5.922071 5.014925 5 1 0 1.729890 5.728157 4.974041 6 7 0 5.251786 6.053671 1.657564 7 7 0 4.960965 8.133044 2.522911 8 7 0 4.759211 7.181693 3.479117 9 7 0 1.858175 7.717753 8.755144 10 7 0 -0.058502 9.158452 15.995526 11 6 0 5.252189 7.403809 1.456847 12 6 0 4.934371 5.954330 2.939264 13 6 0 4.383986 7.547955 4.830519 14 6 0 2.867216 7.325247 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413915 3.174359 17 6 0 0.426761 8.133821 2.247583 18 6 0 0.414286 9.532594 2.229133 19 6 0 1.242961 10.213553 3.107061 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512160 7.838986 6.463634 22 6 0 2.175596 7.115835 7.593918 23 6 0 1.757082 5.490073 9.365805 24 6 0 1.630340 6.838443 9.745695 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080207 6.424616 12.164954 27 6 0 0.738657 6.893829 13.426688 28 6 0 0.581019 8.273692 13.639507 29 6 0 0.770178 9.173894 12.576472 30 6 0 1.111170 8.694468 11.319407 31 6 0 0.228215 8.761950 14.939578 32 1 0 5.478900 7.860745 0.503263 33 1 0 4.821130 5.044711 3.509829 34 1 0 1.144099 6.332373 3.136373 35 1 0 -0.281992 10.036579 1.560108 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614419 4.611562 9.978877 38 1 0 1.200810 5.356506 12.025045 39 1 0 0.594834 6.199624 14.246721 40 1 0 0.648900 10.238591 12.741205 41 1 0 1.257500 9.383465 10.496459 42 1 0 4.635618 8.596738 4.966883 43 1 0 4.951823 6.938787 5.537270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704380 5.463981 0.000000 4 O 2.823443 4.973751 4.264838 0.000000 5 H 2.820363 4.496526 4.603853 0.969190 0.000000 6 N 6.844365 5.781460 5.693050 4.232076 4.848581 7 N 6.535213 5.479219 3.689144 4.038281 4.715016 8 N 5.306320 5.533396 3.762735 2.876506 3.677547 9 N 2.616872 7.706550 4.766966 4.229281 4.274540 10 N 9.379019 14.720952 11.618799 11.770280 11.680685 11 C 7.286921 5.605730 4.940630 4.634524 5.252148 12 C 5.562148 5.710926 5.041779 3.065600 3.802653 13 C 4.264626 5.862643 3.014190 2.363437 3.221256 14 C 3.359164 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556632 16 C 5.109274 2.356723 3.648076 2.807724 2.528229 17 C 6.401532 1.356237 4.108405 4.197714 3.862504 18 C 7.143023 2.381705 3.644191 5.091526 4.872276 19 C 6.788480 3.633681 2.380172 4.910991 4.882775 20 C 5.606726 4.084714 1.383042 3.786265 3.914193 21 C 2.829124 5.850735 2.891071 2.408531 2.699339 22 C 1.789697 6.718891 4.202482 2.886051 2.998009 23 C 1.696432 8.490210 6.637308 4.468330 4.398296 24 C 2.575641 8.621210 6.095165 4.931407 4.900135 25 C 4.010475 9.852683 7.098533 6.394727 6.340073 26 C 4.697690 10.929815 8.457955 7.343727 7.253714 27 C 6.079816 12.110941 9.474141 8.687086 8.590028 28 C 6.791824 12.325299 9.328918 9.182232 9.104392 29 C 6.343072 11.387064 8.119334 8.449463 8.401851 30 C 5.033085 10.126407 6.915312 7.063252 7.031749 31 C 8.218718 13.638153 10.574951 10.609809 10.524773 32 H 8.337912 5.911568 5.522699 5.652895 6.212155 33 H 4.987849 6.089048 5.627939 2.761431 3.488092 34 H 4.813934 2.563484 4.546995 2.460082 2.021201 35 H 8.140073 2.599184 4.554211 6.134334 5.853641 36 H 3.776436 6.126587 2.217389 3.386424 3.658140 37 H 2.427480 9.267080 7.705297 5.243161 5.129181 38 H 4.404771 10.960944 8.844531 7.186481 7.080586 39 H 6.762145 12.963880 10.500017 9.468114 9.353781 40 H 7.178477 11.744781 8.248859 9.080057 9.046623 41 H 4.991981 9.460701 5.975841 6.636866 6.639392 42 H 4.933329 6.252554 2.346162 3.314522 4.083144 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041233 6.974275 6.044819 0.000000 10 N 15.601794 14.413808 13.556490 7.627082 0.000000 11 C 1.364976 1.324042 2.093308 8.055001 15.577400 12 C 1.324152 2.218299 1.352236 6.811542 14.340890 13 C 3.612977 2.449549 1.449561 4.670251 12.123810 14 C 4.389104 3.429390 2.505956 3.796736 11.414174 15 C 4.561773 3.363409 2.991039 4.691157 12.132016 16 C 4.560272 3.911298 3.607675 5.631022 12.997681 17 C 5.287345 4.542556 4.603623 6.676107 13.794610 18 C 5.985901 4.766271 5.095839 6.925842 13.779589 19 C 5.956202 4.300384 4.657748 6.205510 12.996906 20 C 5.277265 3.567313 3.633362 5.090810 12.186698 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874361 4.859114 1.345923 8.930313 23 C 8.482192 8.004709 6.821103 2.312073 7.791441 24 C 8.896550 8.058391 7.012678 1.343980 6.877137 25 C 10.320433 9.368630 8.378154 2.445863 5.401555 26 C 11.311274 10.533186 9.463191 3.728838 4.841880 27 C 12.632755 11.758227 10.733215 4.873961 3.516092 28 C 13.050345 11.949160 11.040076 5.079093 2.596654 29 C 12.208324 10.941671 10.131294 4.231622 3.518079 30 C 10.838345 9.618444 8.778772 2.843841 4.842468 31 C 14.456242 13.302935 12.424544 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590720 14.022350 34 H 4.374659 4.264647 3.729323 5.830933 13.220847 35 H 6.818780 5.660304 6.103007 7.856578 14.463829 36 H 6.325783 4.810592 4.210312 2.560215 9.754402 37 H 9.195345 8.898969 7.664344 3.347441 7.724826 38 H 11.152628 10.589546 9.435381 4.086547 5.639626 39 H 13.423688 12.658947 11.586535 5.835937 3.498547 40 H 12.710123 11.288967 10.584213 4.868845 3.501103 41 H 10.255141 8.880128 8.145727 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778884 11.999218 43 H 3.990681 3.242329 2.081369 4.531243 11.807005 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427006 4.042468 3.616362 2.579148 1.401527 17 C 4.943980 5.054419 4.761767 3.851978 2.404427 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166408 5.638763 4.465620 3.875123 2.432296 20 C 4.618341 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655276 23 C 8.856058 7.184088 5.630659 4.760319 5.902260 24 C 9.063246 7.617465 5.678461 4.816681 5.815362 25 C 10.428737 9.044110 6.999575 6.188549 7.093472 26 C 11.533768 10.009450 8.122240 7.327450 8.305867 27 C 12.802701 11.334582 9.360045 8.589734 9.505038 28 C 13.076457 11.782457 9.622241 8.875556 9.660743 29 C 12.118898 10.980978 8.700752 7.966988 8.645798 30 C 10.774225 9.609996 7.357411 6.590907 7.312685 31 C 14.452297 13.192352 10.997149 10.272783 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565653 3.814175 3.852873 2.806077 2.181292 35 H 6.129380 6.765891 6.217732 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677552 7.898181 6.542056 5.707945 6.866738 38 H 11.501823 9.841152 8.166778 7.374754 8.443096 39 H 13.664622 12.114055 10.239167 9.476277 10.435217 40 H 12.512513 11.523810 9.152560 8.458808 9.015591 41 H 10.079244 9.076868 6.726581 5.981321 6.579241 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801348 2.393777 1.386061 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326479 23 C 6.509805 7.708971 8.311267 7.857956 6.714188 24 C 6.612394 7.703783 8.076876 7.457405 6.354254 25 C 7.921755 8.924982 9.178716 8.497312 7.470779 26 C 9.045326 10.084771 10.431851 9.819774 8.784979 27 C 10.274653 11.251989 11.508846 10.852171 9.873012 28 C 10.517021 11.393826 11.480821 10.730035 9.831526 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245321 9.114863 9.155391 8.352702 7.427915 31 C 11.879739 12.709079 12.735145 11.964336 11.117821 32 H 5.087664 5.351760 5.605714 5.500786 5.184515 33 H 4.363744 5.517821 6.418844 6.299401 5.293074 34 H 1.082566 2.133011 3.405455 3.882550 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372275 8.578446 9.258262 8.873678 7.743907 38 H 9.086716 10.193693 10.677931 10.154956 9.078637 39 H 11.153688 12.155191 12.472518 11.858488 10.868302 40 H 9.988839 10.704929 10.538365 9.652475 8.885885 41 H 7.582849 8.384252 8.311554 7.435890 6.550052 42 H 4.075448 5.032231 5.117689 4.193226 2.941185 43 H 4.482925 5.720694 6.185536 5.512320 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542684 2.237050 1.406585 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046154 4.751003 3.027667 2.515296 1.405304 27 C 7.247259 6.011264 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234137 4.280512 2.804902 29 C 6.494865 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237748 32 H 6.657931 7.857742 9.900337 10.063750 11.410334 33 H 4.675926 5.288496 6.624137 7.230812 8.677652 34 H 3.900274 4.641929 6.315935 6.646478 8.020020 35 H 6.056507 7.139843 9.260532 8.993827 10.036144 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855836 3.503475 1.080737 2.239114 2.945527 38 H 6.229898 4.866244 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067310 4.662575 3.411029 40 H 6.974076 6.211036 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106378 5.912726 7.107883 43 H 2.760519 3.459564 5.192573 5.362197 6.677267 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796730 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432847 2.459206 3.726902 32 H 12.546155 13.799267 14.025714 13.025314 11.694492 33 H 9.529419 10.882552 11.446188 10.754738 9.384777 34 H 9.029278 10.313594 10.695868 9.865573 8.517196 35 H 11.285593 12.318049 12.237828 11.100070 9.949175 36 H 6.272666 7.347524 7.338254 6.240999 4.938399 37 H 2.889893 4.226477 5.280087 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149306 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316927 9.468607 9.579067 8.554565 7.265387 43 H 7.692852 8.944032 9.302265 8.487180 7.160038 31 32 33 34 35 31 C 0.000000 32 H 15.387952 0.000000 33 H 12.866697 4.171588 0.000000 34 H 12.085418 5.297139 3.913834 0.000000 35 H 13.449729 6.248124 7.400136 4.270772 0.000000 36 H 8.658568 6.852049 5.458623 4.524222 5.861567 37 H 6.614819 10.736791 7.233201 7.071227 10.193276 38 H 4.586665 12.542915 9.258122 8.942260 11.559269 39 H 2.679547 14.679784 11.596390 11.124709 13.283117 40 H 2.681472 13.369753 11.384296 10.380586 11.221600 41 H 4.602936 10.954582 8.963104 7.968242 9.091477 42 H 10.904455 4.601817 3.843737 4.546297 6.153222 43 H 10.678941 5.144808 2.777611 4.542115 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551794 0.000000 38 H 6.628512 2.216487 0.000000 39 H 8.348208 4.666475 2.452326 0.000000 40 H 6.562810 6.342408 4.965103 4.310772 0.000000 41 H 4.130460 4.813143 4.307689 4.963913 2.478007 42 H 2.690881 7.080209 8.492035 10.401417 8.889864 43 H 3.311284 6.023464 7.659303 9.766486 9.016681 41 42 43 41 H 0.000000 42 H 6.527390 0.000000 43 H 6.649664 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098728 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859167226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000060 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2440 2285. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2867 1381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000519 -0.000000033 -0.000000129 2 9 -0.000000675 0.000001264 0.000000250 3 9 0.000000613 0.000000169 0.000000375 4 8 -0.000000746 0.000000167 -0.000000218 5 1 -0.000000621 0.000000336 -0.000000169 6 7 -0.000000960 -0.000000278 -0.000000566 7 7 -0.000000376 -0.000000331 -0.000000194 8 7 -0.000000486 -0.000000288 -0.000000377 9 7 0.000000274 -0.000000280 0.000000027 10 7 0.000001449 -0.000000462 0.000000409 11 6 -0.000000663 -0.000000107 -0.000000408 12 6 -0.000000925 -0.000000200 -0.000000399 13 6 -0.000000207 -0.000000358 -0.000000236 14 6 -0.000000276 -0.000000056 -0.000000032 15 6 -0.000000145 0.000000183 0.000000162 16 6 -0.000000490 0.000000753 0.000000029 17 6 -0.000000360 0.000000861 0.000000297 18 6 -0.000000177 0.000000684 0.000000247 19 6 0.000000311 0.000001434 0.000000425 20 6 0.000000093 0.000000000 0.000000218 21 6 -0.000000063 -0.000000114 0.000000175 22 6 -0.000000038 0.000000024 -0.000000159 23 6 -0.000000259 -0.000000188 -0.000000299 24 6 0.000000129 -0.000000044 -0.000000195 25 6 0.000000401 -0.000000266 0.000000110 26 6 0.000000297 -0.000000340 -0.000000041 27 6 0.000000575 -0.000000435 0.000000092 28 6 0.000000950 -0.000000382 0.000000231 29 6 0.000001049 -0.000000215 0.000000276 30 6 0.000000797 -0.000000232 0.000000213 31 6 0.000001177 -0.000000359 0.000000470 32 1 -0.000000644 -0.000000136 -0.000000369 33 1 -0.000001050 -0.000000294 -0.000000600 34 1 -0.000000752 0.000000737 -0.000000004 35 1 0.000000012 0.000001275 0.000000526 36 1 0.000000335 -0.000000137 0.000000079 37 1 -0.000000420 -0.000000168 -0.000000297 38 1 0.000000010 -0.000000296 -0.000000141 39 1 0.000000474 -0.000000412 0.000000019 40 1 0.000001346 -0.000000274 0.000000474 41 1 0.000000863 -0.000000186 0.000000318 42 1 0.000000049 -0.000000468 -0.000000168 43 1 -0.000000351 -0.000000549 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 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 0.000000448 RMS 0.000000066 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 21 22 63 DE= -2.27D-12 DEPred=-7.55D-12 R= 3.01D-01 Trust test= 3.01D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00068 0.00314 0.00475 0.00571 0.00845 Eigenvalues --- 0.01209 0.01474 0.01509 0.01616 0.01735 Eigenvalues --- 0.01759 0.01805 0.01951 0.02016 0.02018 Eigenvalues --- 0.02028 0.02060 0.02084 0.02089 0.02129 Eigenvalues --- 0.02131 0.02144 0.02160 0.02167 0.02250 Eigenvalues --- 0.02285 0.02321 0.02385 0.02422 0.02448 Eigenvalues --- 0.02510 0.04144 0.04677 0.04839 0.05464 Eigenvalues --- 0.05767 0.06421 0.06491 0.07203 0.07545 Eigenvalues --- 0.07824 0.08209 0.09463 0.12085 0.12808 Eigenvalues --- 0.14632 0.15441 0.15813 0.15918 0.15984 Eigenvalues --- 0.15997 0.16005 0.16006 0.16027 0.16102 Eigenvalues --- 0.16223 0.17467 0.19160 0.19799 0.22018 Eigenvalues --- 0.22695 0.22904 0.23040 0.23264 0.23816 Eigenvalues --- 0.23972 0.24077 0.24325 0.24572 0.24943 Eigenvalues --- 0.25081 0.25104 0.25299 0.25753 0.26027 Eigenvalues --- 0.26712 0.28256 0.31156 0.33171 0.33580 Eigenvalues --- 0.34441 0.34720 0.35021 0.35090 0.35300 Eigenvalues --- 0.35388 0.35417 0.35492 0.35573 0.35735 Eigenvalues --- 0.35910 0.35984 0.36332 0.36965 0.38879 Eigenvalues --- 0.39343 0.39778 0.40481 0.41255 0.41928 Eigenvalues --- 0.42478 0.42581 0.44303 0.44787 0.44967 Eigenvalues --- 0.45328 0.45948 0.46142 0.46157 0.47940 Eigenvalues --- 0.48217 0.49718 0.50466 0.50629 0.50999 Eigenvalues --- 0.52415 0.53118 0.53609 0.54819 0.55501 Eigenvalues --- 0.58731 0.64921 1.25746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.59269113D-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= 6.78390829D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005608 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53976 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09863 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00001 0.00001 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03948 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99795 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 -0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00001 0.00001 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87319 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06768 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11588 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0.00009 0.05655 D82 -3.08492 0.00000 0.00000 0.00009 0.00009 -3.08483 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.367132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178087 5.331333 7.730130 2 9 0 -0.352813 7.444815 1.377594 3 9 0 2.907629 10.175718 4.807867 4 8 0 2.678573 5.922072 5.014922 5 1 0 1.729859 5.728169 4.974030 6 7 0 5.251780 6.053650 1.657575 7 7 0 4.960979 8.133024 2.522925 8 7 0 4.759206 7.181674 3.479128 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058478 9.158442 15.995538 11 6 0 5.252201 7.403789 1.456862 12 6 0 4.934355 5.954310 2.939273 13 6 0 4.383976 7.547937 4.830528 14 6 0 2.867202 7.325245 5.116053 15 6 0 1.980877 8.110986 4.082101 16 6 0 1.171943 7.413934 3.174344 17 6 0 0.426780 8.133850 2.247564 18 6 0 0.414319 9.532623 2.229115 19 6 0 1.242994 10.213574 3.107051 20 6 0 2.014240 9.506331 3.991422 21 6 0 2.512145 7.838987 6.463632 22 6 0 2.175576 7.115837 7.593915 23 6 0 1.757054 5.490076 9.365799 24 6 0 1.630327 6.838447 9.745693 25 6 0 1.269882 7.315620 11.094899 26 6 0 1.080305 6.424622 12.164976 27 6 0 0.738762 6.893832 13.426714 28 6 0 0.581030 8.273687 13.639513 29 6 0 0.770089 9.173885 12.576457 30 6 0 1.111075 8.694462 11.319389 31 6 0 0.228233 8.761941 14.939588 32 1 0 5.478925 7.860723 0.503280 33 1 0 4.821099 5.044691 3.509835 34 1 0 1.144091 6.332393 3.136356 35 1 0 -0.281946 10.036616 1.560083 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614378 4.611566 9.978870 38 1 0 1.200990 5.356519 12.025082 39 1 0 0.595019 6.199631 14.246764 40 1 0 0.648738 10.238576 12.741176 41 1 0 1.257328 9.383455 10.496424 42 1 0 4.635619 8.596717 4.966895 43 1 0 4.951803 6.938761 5.537282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781452 5.693052 4.232078 4.848581 7 N 6.535208 5.479215 3.689147 4.038284 4.715017 8 N 5.306313 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706565 4.766964 4.229280 4.274545 10 N 9.379016 14.720986 11.618805 11.770279 11.680692 11 C 7.286916 5.605725 4.940633 4.634527 5.252149 12 C 5.562142 5.710919 5.041781 3.065601 3.802653 13 C 4.264619 5.862641 3.014192 2.363437 3.221256 14 C 3.359161 4.935470 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109280 2.356723 3.648076 2.807724 2.528229 17 C 6.401540 1.356238 4.108405 4.197714 3.862504 18 C 7.143030 2.381705 3.644191 5.091526 4.872276 19 C 6.788486 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718900 4.202480 2.886050 2.998013 23 C 1.696432 8.490227 6.637305 4.468327 4.398303 24 C 2.575641 8.621229 6.095162 4.931404 4.900142 25 C 4.010474 9.852708 7.098532 6.394725 6.340081 26 C 4.697687 10.929878 8.457948 7.343724 7.253735 27 C 6.079813 12.111003 9.474137 8.687084 8.590047 28 C 6.791822 12.325329 9.328920 9.182230 9.104398 29 C 6.343071 11.387059 8.119343 8.449462 8.401846 30 C 5.033084 10.126395 6.915320 7.063250 7.031741 31 C 8.218715 13.638185 10.574956 10.609807 10.524780 32 H 8.337908 5.911562 5.522702 5.652898 6.212156 33 H 4.987842 6.089040 5.627939 2.761431 3.488090 34 H 4.813941 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126590 2.217386 3.386423 3.658141 37 H 2.427481 9.267097 7.705295 5.243159 5.129188 38 H 4.404766 10.961035 8.844518 7.186477 7.080619 39 H 6.762142 12.963965 10.500010 9.468112 9.353809 40 H 7.178476 11.744751 8.248874 9.080056 9.046610 41 H 4.991981 9.460652 5.975856 6.636865 6.639371 42 H 4.933322 6.252552 2.346164 3.314522 4.083144 43 H 3.884059 6.760032 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601787 14.413803 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123802 14 C 4.389104 3.429391 2.505956 3.796736 11.414176 15 C 4.561772 3.363409 2.991038 4.691163 12.132029 16 C 4.560267 3.911296 3.607672 5.631032 12.997702 17 C 5.287338 4.542553 4.603619 6.676120 13.794639 18 C 5.985895 4.766268 5.095835 6.925855 13.779621 19 C 5.956200 4.300383 4.657747 6.205520 12.996932 20 C 5.277264 3.567313 3.633361 5.090815 12.186713 21 C 5.813021 4.648916 3.793232 2.386087 9.960236 22 C 6.769890 5.874358 4.859110 1.345923 8.930314 23 C 8.482184 8.004701 6.821094 2.312074 7.791438 24 C 8.896543 8.058383 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378144 2.445864 5.401555 26 C 11.311247 10.533158 9.463160 3.728836 4.841880 27 C 12.632730 11.758203 10.733187 4.873960 3.516092 28 C 13.050338 11.949154 11.040067 5.079094 2.596654 29 C 12.208334 10.941684 10.131306 4.231626 3.518079 30 C 10.838357 9.618459 8.778787 2.843845 4.842468 31 C 14.456235 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374654 4.264645 3.729320 5.830943 13.220865 35 H 6.818772 5.660299 6.103003 7.856594 14.463869 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898962 7.664336 3.347441 7.724818 38 H 11.152583 10.589499 9.435329 4.086542 5.639627 39 H 13.423651 12.658911 11.586495 5.835935 3.498547 40 H 12.710146 11.288995 10.584240 4.868850 3.501102 41 H 10.255170 8.880163 8.145762 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778875 11.999210 43 H 3.990681 3.242329 2.081369 4.531233 11.806990 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300144 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042463 3.616360 2.579148 1.401527 17 C 4.943975 5.054413 4.761765 3.851978 2.404426 18 C 5.341667 5.808560 5.144366 4.384468 2.812243 19 C 5.166407 5.638761 4.465620 3.875124 2.432297 20 C 4.618341 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455183 22 C 6.871096 5.534049 3.563713 2.581084 3.655279 23 C 8.856051 7.184079 5.630648 4.760317 5.902265 24 C 9.063239 7.617456 5.678451 4.816679 5.815368 25 C 10.428730 9.044101 6.999565 6.188548 7.093480 26 C 11.533742 10.009420 8.122205 7.327444 8.305885 27 C 12.802678 11.334554 9.360014 8.589730 9.505057 28 C 13.076451 11.782448 9.622232 8.875556 9.660754 29 C 12.118910 10.980987 8.700765 7.966993 8.645799 30 C 10.774239 9.610008 7.357427 6.590912 7.312684 31 C 14.452292 13.192343 10.997141 10.272784 11.017283 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405668 4.218591 34 H 4.565650 3.814169 3.852872 2.806077 2.181292 35 H 6.129373 6.765884 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898173 6.542047 5.707943 6.866742 38 H 11.501779 9.841102 8.166721 7.374743 8.443119 39 H 13.664587 12.114015 10.239123 9.476271 10.435241 40 H 12.512539 11.523833 9.152590 8.458816 9.015587 41 H 10.079275 9.076899 6.726622 5.981331 6.579228 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577182 4.712847 5.020001 4.303028 3.023205 22 C 4.541888 5.716476 6.141983 5.531512 4.326482 23 C 6.509815 7.708984 8.311280 7.857965 6.714192 24 C 6.612406 7.703800 8.076893 7.457417 6.354260 25 C 7.921771 8.925002 9.178738 8.497328 7.470788 26 C 9.045363 10.084821 10.431900 9.819808 8.784996 27 C 10.274689 11.252039 11.508897 10.852206 9.873030 28 C 10.517039 11.393852 11.480849 10.730057 9.831539 29 C 9.573851 10.386798 10.359669 9.538042 8.681086 30 C 8.245315 9.114854 9.155385 8.352701 7.427916 31 C 11.879759 12.709107 12.735176 11.964360 11.117836 32 H 5.087662 5.351756 5.605710 5.500785 5.184516 33 H 4.363738 5.517814 6.418838 6.299398 5.293073 34 H 1.082566 2.133011 3.405455 3.882551 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879740 4.877886 3.927052 2.710290 37 H 7.372285 8.578460 9.258275 8.873687 7.743911 38 H 9.086769 10.193765 10.677999 10.155000 9.078657 39 H 11.153737 12.155258 12.472585 11.858534 10.868325 40 H 9.988824 10.704907 10.538346 9.652467 8.885886 41 H 7.582820 8.384213 8.311517 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280511 2.804901 29 C 6.494870 5.571058 4.985266 3.769285 2.428571 30 C 5.125740 4.183824 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410328 33 H 4.675925 5.288492 6.624127 7.230802 8.677641 34 H 3.900277 4.641936 6.315947 6.646491 8.020035 35 H 6.056511 7.139852 9.260548 8.993847 10.036171 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866237 2.720079 2.752464 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211041 5.930412 4.636519 3.411703 41 H 4.497039 3.796028 4.084904 2.679514 2.152736 42 H 2.706200 3.891792 6.106366 5.912714 7.107871 43 H 2.760518 3.459557 5.192558 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546131 13.799245 14.025710 13.025327 11.694505 33 H 9.529387 10.882522 11.446177 10.754746 9.384788 34 H 9.029316 10.313630 10.695886 9.865569 8.517188 35 H 11.285655 12.318112 12.237863 11.100071 9.949169 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226472 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316887 9.468571 9.579057 8.554582 7.265407 43 H 7.692800 8.943986 9.302249 8.487196 7.160059 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085437 5.297137 3.913828 0.000000 35 H 13.449767 6.248117 7.400130 4.270771 0.000000 36 H 8.658573 6.852049 5.458622 4.524224 5.861571 37 H 6.614812 10.736785 7.233192 7.071239 10.193292 38 H 4.586666 12.542874 9.258070 8.942316 11.559353 39 H 2.679547 14.679752 11.596348 11.124759 13.283200 40 H 2.681472 13.369779 11.384317 10.380568 11.221578 41 H 4.602936 10.954612 8.963133 7.968212 9.091435 42 H 10.904446 4.601816 3.843738 4.546295 6.153221 43 H 10.678926 5.144807 2.777611 4.542113 7.266838 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628500 2.216490 0.000000 39 H 8.348202 4.666472 2.452327 0.000000 40 H 6.562825 6.342400 4.965104 4.310772 0.000000 41 H 4.130478 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080199 8.491971 10.401367 8.889902 43 H 3.311284 6.023450 7.659220 9.766420 9.016720 41 42 43 41 H 0.000000 42 H 6.527441 0.000000 43 H 6.649719 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098735 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858882419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000078 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2513 1756. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000547 -0.000000136 -0.000000248 2 9 -0.000000661 0.000001288 0.000000255 3 9 0.000000486 0.000000062 0.000000268 4 8 -0.000000655 0.000000019 -0.000000321 5 1 -0.000000687 0.000000338 -0.000000148 6 7 -0.000000955 -0.000000273 -0.000000499 7 7 -0.000000332 -0.000000290 -0.000000236 8 7 -0.000000492 -0.000000252 -0.000000356 9 7 0.000000241 -0.000000242 -0.000000050 10 7 0.000001426 -0.000000447 0.000000432 11 6 -0.000000723 -0.000000106 -0.000000346 12 6 -0.000000883 -0.000000268 -0.000000526 13 6 -0.000000294 -0.000000365 -0.000000334 14 6 -0.000000233 0.000000188 -0.000000056 15 6 -0.000000129 0.000000268 0.000000163 16 6 -0.000000427 0.000000738 0.000000137 17 6 -0.000000447 0.000000883 0.000000190 18 6 -0.000000056 0.000000979 0.000000391 19 6 0.000000294 0.000000909 0.000000447 20 6 0.000000132 0.000000240 0.000000164 21 6 -0.000000021 -0.000000040 -0.000000023 22 6 -0.000000031 0.000000042 0.000000020 23 6 -0.000000215 -0.000000131 -0.000000212 24 6 0.000000130 -0.000000176 -0.000000003 25 6 0.000000380 -0.000000244 0.000000075 26 6 0.000000294 -0.000000306 -0.000000036 27 6 0.000000523 -0.000000329 0.000000110 28 6 0.000000929 -0.000000349 0.000000281 29 6 0.000001078 -0.000000301 0.000000351 30 6 0.000000796 -0.000000241 0.000000250 31 6 0.000001252 -0.000000434 0.000000311 32 1 -0.000000654 -0.000000148 -0.000000345 33 1 -0.000001058 -0.000000320 -0.000000578 34 1 -0.000000757 0.000000691 -0.000000004 35 1 0.000000022 0.000001251 0.000000552 36 1 0.000000308 -0.000000091 0.000000094 37 1 -0.000000437 -0.000000204 -0.000000284 38 1 -0.000000027 -0.000000325 -0.000000134 39 1 0.000000458 -0.000000421 0.000000014 40 1 0.000001363 -0.000000268 0.000000477 41 1 0.000000887 -0.000000176 0.000000309 42 1 0.000000063 -0.000000444 -0.000000169 43 1 -0.000000341 -0.000000571 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000488 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 0.000000030 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 21 22 64 DE= -1.68D-11 DEPred=-1.37D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00055 0.00326 0.00481 0.00568 0.00851 Eigenvalues --- 0.01214 0.01473 0.01508 0.01618 0.01735 Eigenvalues --- 0.01760 0.01803 0.01951 0.02016 0.02019 Eigenvalues --- 0.02034 0.02067 0.02084 0.02089 0.02128 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02248 Eigenvalues --- 0.02268 0.02320 0.02387 0.02423 0.02448 Eigenvalues --- 0.02511 0.04140 0.04684 0.04846 0.05467 Eigenvalues --- 0.05764 0.06419 0.06517 0.07239 0.07573 Eigenvalues --- 0.07838 0.08210 0.09466 0.12222 0.12876 Eigenvalues --- 0.14691 0.15473 0.15823 0.15922 0.15985 Eigenvalues --- 0.15997 0.16005 0.16007 0.16029 0.16104 Eigenvalues --- 0.16235 0.17490 0.19283 0.19855 0.22019 Eigenvalues --- 0.22710 0.22923 0.23053 0.23267 0.23815 Eigenvalues --- 0.23974 0.24084 0.24336 0.24565 0.24945 Eigenvalues --- 0.25081 0.25105 0.25309 0.25753 0.26040 Eigenvalues --- 0.26748 0.28266 0.31167 0.33187 0.33617 Eigenvalues --- 0.34441 0.34731 0.35023 0.35103 0.35303 Eigenvalues --- 0.35388 0.35418 0.35490 0.35574 0.35735 Eigenvalues --- 0.35912 0.35984 0.36339 0.36963 0.38943 Eigenvalues --- 0.39336 0.39777 0.40485 0.41243 0.41928 Eigenvalues --- 0.42511 0.42680 0.44287 0.44773 0.44989 Eigenvalues --- 0.45314 0.45963 0.46128 0.46160 0.48017 Eigenvalues --- 0.48122 0.49769 0.50472 0.50614 0.50996 Eigenvalues --- 0.52442 0.53167 0.53630 0.54773 0.55491 Eigenvalues --- 0.58753 0.64988 1.25740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.22762255D-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: 0.48919 0.51081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002866 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 3.38204 0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 -0.00000 0.00000 -0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 -0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 0.00000 2.64850 R24 2.64314 0.00000 -0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 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1.78914 A4 1.78529 0.00000 -0.00000 0.00000 -0.00000 1.78529 A5 1.91141 0.00000 -0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 -0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 -0.00000 0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 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0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 0.00000 -3.12932 D41 1.99795 -0.00000 0.00000 -0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 -0.00000 0.00000 1.00912 D45 0.12436 -0.00000 -0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 -0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 -0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 -0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 -0.00000 -0.00000 -0.00000 2.26739 D50 -0.87319 -0.00000 -0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 -0.00000 0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 -0.00000 0.00000 -0.00000 -0.02416 D53 -0.01946 0.00000 -0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 -0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 -0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 -0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 -0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 -0.00000 0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 -0.00000 0.00000 -0.00000 3.05131 D69 3.06698 0.00000 -0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 -0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 -0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 -0.00000 -0.00000 -0.00001 -3.13083 D78 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D79 -3.09440 -0.00000 -0.00005 0.00000 -0.00005 -3.09445 D80 0.04740 -0.00000 -0.00004 -0.00000 -0.00004 0.04735 D81 0.05655 -0.00000 -0.00005 -0.00000 -0.00005 0.05651 D82 -3.08483 -0.00000 -0.00005 -0.00000 -0.00005 -3.08488 D83 -3.13938 0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 -0.00000 0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 -0.00000 0.00000 -0.00000 -3.13551 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 -0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-1.079607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178106 5.331332 7.730133 2 9 0 -0.352823 7.444797 1.377609 3 9 0 2.907620 10.175719 4.807866 4 8 0 2.678588 5.922072 5.014924 5 1 0 1.729875 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657570 7 7 0 4.960970 8.133033 2.522917 8 7 0 4.759209 7.181683 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058491 9.158446 15.995531 11 6 0 5.252194 7.403797 1.456854 12 6 0 4.934365 5.954320 2.939270 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867210 7.325246 5.116053 15 6 0 1.980876 8.110981 4.082105 16 6 0 1.171941 7.413925 3.174352 17 6 0 0.426770 8.133836 2.247575 18 6 0 0.414301 9.532609 2.229126 19 6 0 1.242977 10.213565 3.107057 20 6 0 2.014231 9.506327 3.991425 21 6 0 2.512153 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757068 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080255 6.424619 12.164964 27 6 0 0.738708 6.893830 13.426700 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770134 9.173890 12.576464 30 6 0 1.111123 8.694465 11.319398 31 6 0 0.228223 8.761945 14.939582 32 1 0 5.478911 7.860732 0.503270 33 1 0 4.821118 5.044701 3.509834 34 1 0 1.144095 6.332384 3.136365 35 1 0 -0.281971 10.036598 1.560097 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614400 4.611564 9.978873 38 1 0 1.200898 5.356512 12.025062 39 1 0 0.594924 6.199627 14.246741 40 1 0 0.648820 10.238583 12.741191 41 1 0 1.257416 9.383460 10.496442 42 1 0 4.635618 8.596728 4.966888 43 1 0 4.951813 6.938774 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479215 3.689147 4.038281 4.715014 8 N 5.306316 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379018 14.720967 11.618801 11.770279 11.680688 11 C 7.286918 5.605727 4.940633 4.634524 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935470 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202479 2.886050 2.998011 23 C 1.696432 8.490217 6.637304 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929844 8.457950 7.343725 7.253724 27 C 6.079814 12.110970 9.474138 8.687085 8.590037 28 C 6.791823 12.325313 9.328917 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126400 6.915314 7.063251 7.031745 31 C 8.218716 13.638168 10.574952 10.609808 10.524777 32 H 8.337909 5.911564 5.522702 5.652895 6.212154 33 H 4.987845 6.089049 5.627940 2.761432 3.488093 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705294 5.243160 5.129184 38 H 4.404768 10.960987 8.844523 7.186478 7.080602 39 H 6.762143 12.963921 10.500012 9.468112 9.353795 40 H 7.178476 11.744765 8.248865 9.080057 9.046617 41 H 4.991981 9.460676 5.975847 6.636865 6.639382 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123807 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911295 3.607674 5.631026 12.997690 17 C 5.287344 4.542553 4.603621 6.676112 13.794623 18 C 5.985901 4.766269 5.095838 6.925847 13.779603 19 C 5.956205 4.300385 4.657749 6.205514 12.996917 20 C 5.277267 3.567313 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368626 8.378149 2.445863 5.401555 26 C 11.311260 10.533172 9.463176 3.728837 4.841880 27 C 12.632742 11.758215 10.733201 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778779 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660301 6.103006 7.856585 14.463847 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664340 3.347441 7.724822 38 H 11.152605 10.589522 9.435355 4.086544 5.639627 39 H 13.423669 12.658929 11.586515 5.835936 3.498547 40 H 12.710134 11.288982 10.584226 4.868847 3.501103 41 H 10.255155 8.880146 8.145744 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404426 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630653 4.760318 5.902261 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533754 10.009434 8.122222 7.327447 8.305874 27 C 12.802689 11.334567 9.360030 8.589732 9.505046 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700758 7.966991 8.645798 30 C 10.774232 9.610001 7.357419 6.590909 7.312684 31 C 14.452295 13.192348 10.997145 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707943 6.866739 38 H 11.501800 9.841127 8.166750 7.374748 8.443106 39 H 13.664604 12.114034 10.239145 9.476274 10.435228 40 H 12.512527 11.523821 9.152575 8.458812 9.015588 41 H 10.079259 9.076883 6.726601 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141978 5.531508 4.326479 23 C 6.509809 7.708976 8.311272 7.857959 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924990 9.178725 8.497319 7.470782 26 C 9.045343 10.084794 10.431873 9.819789 8.784986 27 C 10.274669 11.252012 11.508869 10.852187 9.873020 28 C 10.517029 11.393837 11.480833 10.730044 9.831531 29 C 9.573852 10.386798 10.359667 9.538038 8.681082 30 C 8.245317 9.114857 9.155386 8.352700 7.427914 31 C 11.879748 12.709091 12.735158 11.964346 11.117827 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363745 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578452 9.258267 8.873682 7.743907 38 H 9.086741 10.193727 10.677963 10.154977 9.078645 39 H 11.153711 12.155223 12.472549 11.858509 10.868312 40 H 9.988831 10.704917 10.538354 9.652470 8.885885 41 H 7.582834 8.384231 8.311534 7.435878 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315940 6.646483 8.020027 35 H 6.056508 7.139846 9.260538 8.993835 10.036155 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974081 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107877 43 H 2.760519 3.459560 5.192565 5.362189 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546142 13.799256 14.025712 13.025321 11.694499 33 H 9.529402 10.882536 11.446182 10.754741 9.384782 34 H 9.029296 10.313611 10.695876 9.865570 8.517191 35 H 11.285622 12.318078 12.237843 11.100069 9.949170 36 H 6.272663 7.347523 7.338256 6.241003 4.938404 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316908 9.468590 9.579063 8.554574 7.265397 43 H 7.692826 8.944009 9.302257 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085426 5.297137 3.913835 0.000000 35 H 13.449746 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736787 7.233195 7.071232 10.193282 38 H 4.586665 12.542894 9.258095 8.942287 11.559308 39 H 2.679547 14.679768 11.596368 11.124733 13.283156 40 H 2.681472 13.369766 11.384306 10.380576 11.221587 41 H 4.602936 10.954597 8.963119 7.968227 9.091455 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080204 8.492003 10.401393 8.889883 43 H 3.311284 6.023456 7.659262 9.766454 9.016700 41 42 43 41 H 0.000000 42 H 6.527416 0.000000 43 H 6.649691 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859501798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000039 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2913 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000503 -0.000000117 -0.000000260 2 9 -0.000000647 0.000001304 0.000000281 3 9 0.000000400 0.000000022 0.000000177 4 8 -0.000000640 0.000000039 -0.000000256 5 1 -0.000000711 0.000000340 -0.000000163 6 7 -0.000001006 -0.000000179 -0.000000482 7 7 -0.000000338 -0.000000197 -0.000000295 8 7 -0.000000511 -0.000000291 -0.000000285 9 7 0.000000245 -0.000000150 0.000000037 10 7 0.000001443 -0.000000454 0.000000423 11 6 -0.000000665 -0.000000220 -0.000000381 12 6 -0.000000859 -0.000000323 -0.000000573 13 6 -0.000000255 -0.000000349 -0.000000257 14 6 -0.000000270 0.000000047 -0.000000044 15 6 -0.000000167 0.000000386 0.000000080 16 6 -0.000000491 0.000000684 0.000000074 17 6 -0.000000424 0.000000962 0.000000227 18 6 -0.000000030 0.000000962 0.000000411 19 6 0.000000263 0.000000725 0.000000411 20 6 0.000000231 0.000000391 0.000000270 21 6 0.000000016 -0.000000046 -0.000000026 22 6 -0.000000041 -0.000000041 -0.000000060 23 6 -0.000000279 -0.000000151 -0.000000173 24 6 0.000000123 -0.000000212 -0.000000012 25 6 0.000000405 -0.000000251 0.000000069 26 6 0.000000293 -0.000000304 -0.000000013 27 6 0.000000565 -0.000000383 0.000000070 28 6 0.000000944 -0.000000343 0.000000242 29 6 0.000001054 -0.000000280 0.000000324 30 6 0.000000781 -0.000000226 0.000000255 31 6 0.000001208 -0.000000398 0.000000380 32 1 -0.000000656 -0.000000141 -0.000000331 33 1 -0.000001056 -0.000000311 -0.000000584 34 1 -0.000000754 0.000000684 -0.000000028 35 1 0.000000043 0.000001257 0.000000556 36 1 0.000000311 -0.000000059 0.000000107 37 1 -0.000000433 -0.000000198 -0.000000281 38 1 -0.000000003 -0.000000329 -0.000000143 39 1 0.000000469 -0.000000423 0.000000025 40 1 0.000001350 -0.000000266 0.000000475 41 1 0.000000873 -0.000000169 0.000000303 42 1 0.000000048 -0.000000415 -0.000000165 43 1 -0.000000324 -0.000000577 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 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 0.000000012 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 21 22 65 DE= 2.14D-11 DEPred=-1.08D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00317 0.00478 0.00570 0.00844 Eigenvalues --- 0.01206 0.01474 0.01510 0.01616 0.01735 Eigenvalues --- 0.01759 0.01806 0.01951 0.02016 0.02018 Eigenvalues --- 0.02028 0.02058 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02167 0.02249 Eigenvalues --- 0.02288 0.02321 0.02387 0.02422 0.02448 Eigenvalues --- 0.02512 0.04137 0.04681 0.04843 0.05466 Eigenvalues --- 0.05769 0.06421 0.06481 0.07211 0.07547 Eigenvalues --- 0.07820 0.08209 0.09461 0.12131 0.12829 Eigenvalues --- 0.14653 0.15441 0.15807 0.15917 0.15984 Eigenvalues --- 0.15997 0.16005 0.16007 0.16027 0.16106 Eigenvalues --- 0.16226 0.17482 0.19168 0.19802 0.22017 Eigenvalues --- 0.22707 0.22910 0.23040 0.23268 0.23817 Eigenvalues --- 0.23973 0.24085 0.24324 0.24568 0.24945 Eigenvalues --- 0.25082 0.25103 0.25303 0.25755 0.26054 Eigenvalues --- 0.26729 0.28282 0.31164 0.33173 0.33601 Eigenvalues --- 0.34440 0.34722 0.35023 0.35088 0.35301 Eigenvalues --- 0.35388 0.35418 0.35492 0.35574 0.35728 Eigenvalues --- 0.35911 0.35983 0.36323 0.36960 0.38884 Eigenvalues --- 0.39332 0.39799 0.40476 0.41248 0.41928 Eigenvalues --- 0.42504 0.42567 0.44285 0.44786 0.44972 Eigenvalues --- 0.45299 0.45941 0.46124 0.46163 0.47975 Eigenvalues --- 0.48091 0.49728 0.50469 0.50624 0.50994 Eigenvalues --- 0.52436 0.53144 0.53647 0.54771 0.55516 Eigenvalues --- 0.58724 0.64940 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.92845789D-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: 0.71657 0.28343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 -0.00000 0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 0.00000 2.54343 R14 2.53975 0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 -0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 0.00000 -0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 -0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 -0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 -0.00000 0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 -0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 -0.00000 0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 -0.00000 0.00000 -0.00000 1.96413 A9 2.01121 0.00000 -0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 -0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 -0.00000 0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 0.00000 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3.13716 D77 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00001 -0.00000 0.00001 -3.09443 D80 0.04735 0.00000 0.00001 -0.00000 0.00001 0.04737 D81 0.05651 0.00000 0.00001 0.00000 0.00001 0.05652 D82 -3.08488 0.00000 0.00001 0.00000 0.00001 -3.08487 D83 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 0.00000 0.00000 -0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 -0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 -0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 -0.00000 0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 -0.00000 0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.352124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331333 7.730132 2 9 0 -0.352821 7.444803 1.377605 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678584 5.922073 5.014923 5 1 0 1.729870 5.728165 4.974034 6 7 0 5.251784 6.053655 1.657572 7 7 0 4.960973 8.133030 2.522919 8 7 0 4.759208 7.181680 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252197 7.403793 1.456856 12 6 0 4.934363 5.954316 2.939272 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413928 3.174350 17 6 0 0.426772 8.133841 2.247572 18 6 0 0.414306 9.532614 2.229123 19 6 0 1.242982 10.213568 3.107056 20 6 0 2.014234 9.506328 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080270 6.424620 12.164968 27 6 0 0.738724 6.893831 13.426704 28 6 0 0.581026 8.273688 13.639510 29 6 0 0.770120 9.173888 12.576462 30 6 0 1.111109 8.694464 11.319395 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860727 0.503273 33 1 0 4.821113 5.044698 3.509836 34 1 0 1.144094 6.332387 3.136363 35 1 0 -0.281964 10.036604 1.560093 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614395 4.611564 9.978872 38 1 0 1.200925 5.356514 12.025068 39 1 0 0.594952 6.199628 14.246748 40 1 0 0.648796 10.238581 12.741186 41 1 0 1.257390 9.383459 10.496436 42 1 0 4.635618 8.596725 4.966890 43 1 0 4.951810 6.938771 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286917 5.605727 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490221 6.637305 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852698 7.098531 6.394726 6.340078 26 C 4.697688 10.929854 8.457949 7.343725 7.253727 27 C 6.079814 12.110980 9.474138 8.687085 8.590040 28 C 6.791823 12.325317 9.328918 9.182231 9.104396 29 C 6.343071 11.387060 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987843 6.089048 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705294 5.243160 5.129185 38 H 4.404768 10.961001 8.844522 7.186478 7.080607 39 H 6.762143 12.963934 10.500011 9.468113 9.353798 40 H 7.178476 11.744761 8.248868 9.080057 9.046614 41 H 4.991981 9.460669 5.975850 6.636865 6.639378 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560271 3.911295 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794627 18 C 5.985901 4.766270 5.095838 6.925849 13.779608 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482185 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058386 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311255 10.533168 9.463171 3.728837 4.841880 27 C 12.632738 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231625 3.518079 30 C 10.838353 9.618454 8.778781 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856587 14.463853 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152598 10.589516 9.435347 4.086544 5.639627 39 H 13.423663 12.658924 11.586509 5.835936 3.498547 40 H 12.710138 11.288986 10.584230 4.868848 3.501103 41 H 10.255159 8.880151 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531236 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534049 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760317 5.902263 24 C 9.063241 7.617458 5.678454 4.816679 5.815365 25 C 10.428732 9.044103 6.999569 6.188548 7.093477 26 C 11.533751 10.009429 8.122217 7.327446 8.305878 27 C 12.802686 11.334563 9.360025 8.589731 9.505050 28 C 13.076453 11.782450 9.622235 8.875556 9.660750 29 C 12.118906 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312684 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898174 6.542050 5.707943 6.866740 38 H 11.501794 9.841119 8.166741 7.374747 8.443110 39 H 13.664599 12.114028 10.239139 9.476273 10.435232 40 H 12.512531 11.523825 9.152579 8.458813 9.015588 41 H 10.079264 9.076887 6.726607 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303026 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311275 7.857962 6.714190 24 C 6.612401 7.703793 8.076886 7.457412 6.354257 25 C 7.921764 8.924994 9.178728 8.497321 7.470784 26 C 9.045349 10.084802 10.431881 9.819795 8.784989 27 C 10.274675 11.252019 11.508877 10.852193 9.873023 28 C 10.517031 11.393841 11.480838 10.730048 9.831534 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879750 12.709095 12.735163 11.964350 11.117830 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578455 9.258269 8.873684 7.743909 38 H 9.086749 10.193738 10.677974 10.154984 9.078649 39 H 11.153718 12.155233 12.472559 11.858516 10.868316 40 H 9.988829 10.704913 10.538351 9.652469 8.885885 41 H 7.582829 8.384225 8.311529 7.435875 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063746 11.410330 33 H 4.675925 5.288493 6.624128 7.230804 8.677644 34 H 3.900276 4.641933 6.315942 6.646486 8.020029 35 H 6.056508 7.139848 9.260542 8.993839 10.036160 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760518 3.459559 5.192563 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025323 11.694501 33 H 9.529396 10.882531 11.446180 10.754742 9.384783 34 H 9.029302 10.313616 10.695878 9.865569 8.517190 35 H 11.285631 12.318088 12.237849 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316902 9.468585 9.579062 8.554577 7.265401 43 H 7.692818 8.944002 9.302254 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085429 5.297137 3.913834 0.000000 35 H 13.449752 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736785 7.233193 7.071234 10.193286 38 H 4.586665 12.542888 9.258087 8.942295 11.559321 39 H 2.679547 14.679763 11.596361 11.124740 13.283169 40 H 2.681472 13.369770 11.384309 10.380573 11.221584 41 H 4.602936 10.954602 8.963122 7.968222 9.091449 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562820 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491994 10.401386 8.889889 43 H 3.311284 6.023454 7.659250 9.766444 9.016705 41 42 43 41 H 0.000000 42 H 6.527424 0.000000 43 H 6.649699 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858987094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3413. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2030 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3413. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2186 1853. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000108 -0.000000243 2 9 -0.000000659 0.000001295 0.000000278 3 9 0.000000459 0.000000062 0.000000223 4 8 -0.000000647 0.000000077 -0.000000247 5 1 -0.000000719 0.000000328 -0.000000165 6 7 -0.000000999 -0.000000209 -0.000000518 7 7 -0.000000356 -0.000000243 -0.000000252 8 7 -0.000000499 -0.000000282 -0.000000329 9 7 0.000000246 -0.000000135 0.000000045 10 7 0.000001443 -0.000000456 0.000000418 11 6 -0.000000664 -0.000000192 -0.000000371 12 6 -0.000000874 -0.000000274 -0.000000512 13 6 -0.000000247 -0.000000351 -0.000000275 14 6 -0.000000260 0.000000055 -0.000000113 15 6 -0.000000185 0.000000332 0.000000082 16 6 -0.000000459 0.000000693 0.000000105 17 6 -0.000000386 0.000001002 0.000000246 18 6 -0.000000020 0.000000967 0.000000421 19 6 0.000000227 0.000000721 0.000000366 20 6 0.000000168 0.000000329 0.000000245 21 6 0.000000015 -0.000000052 -0.000000031 22 6 -0.000000058 -0.000000084 -0.000000012 23 6 -0.000000269 -0.000000168 -0.000000211 24 6 0.000000121 -0.000000181 -0.000000042 25 6 0.000000403 -0.000000242 0.000000070 26 6 0.000000290 -0.000000312 -0.000000019 27 6 0.000000553 -0.000000379 0.000000081 28 6 0.000000940 -0.000000357 0.000000262 29 6 0.000001062 -0.000000272 0.000000328 30 6 0.000000796 -0.000000230 0.000000234 31 6 0.000001209 -0.000000395 0.000000381 32 1 -0.000000653 -0.000000140 -0.000000345 33 1 -0.000001052 -0.000000312 -0.000000589 34 1 -0.000000756 0.000000699 -0.000000028 35 1 0.000000045 0.000001249 0.000000564 36 1 0.000000311 -0.000000045 0.000000114 37 1 -0.000000432 -0.000000201 -0.000000278 38 1 -0.000000010 -0.000000331 -0.000000145 39 1 0.000000462 -0.000000424 0.000000020 40 1 0.000001356 -0.000000259 0.000000476 41 1 0.000000879 -0.000000171 0.000000310 42 1 0.000000047 -0.000000427 -0.000000163 43 1 -0.000000324 -0.000000577 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 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 0.000000008 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 21 22 66 DE= 8.19D-12 DEPred=-1.35D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00320 0.00479 0.00570 0.00850 Eigenvalues --- 0.01212 0.01473 0.01508 0.01618 0.01735 Eigenvalues --- 0.01759 0.01805 0.01951 0.02017 0.02019 Eigenvalues --- 0.02033 0.02064 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02167 0.02248 Eigenvalues --- 0.02273 0.02321 0.02389 0.02423 0.02448 Eigenvalues --- 0.02513 0.04139 0.04679 0.04845 0.05467 Eigenvalues --- 0.05762 0.06418 0.06515 0.07234 0.07570 Eigenvalues --- 0.07834 0.08209 0.09465 0.12200 0.12860 Eigenvalues --- 0.14676 0.15470 0.15819 0.15918 0.15986 Eigenvalues --- 0.15997 0.16005 0.16007 0.16029 0.16105 Eigenvalues --- 0.16236 0.17480 0.19239 0.19846 0.22018 Eigenvalues --- 0.22713 0.22921 0.23048 0.23259 0.23815 Eigenvalues --- 0.23977 0.24086 0.24339 0.24565 0.24944 Eigenvalues --- 0.25081 0.25105 0.25305 0.25753 0.26049 Eigenvalues --- 0.26741 0.28282 0.31186 0.33186 0.33620 Eigenvalues --- 0.34441 0.34721 0.35023 0.35095 0.35302 Eigenvalues --- 0.35388 0.35419 0.35492 0.35575 0.35729 Eigenvalues --- 0.35912 0.35984 0.36333 0.36959 0.38931 Eigenvalues --- 0.39344 0.39792 0.40468 0.41250 0.41929 Eigenvalues --- 0.42510 0.42574 0.44288 0.44795 0.44982 Eigenvalues --- 0.45291 0.45948 0.46121 0.46161 0.48048 Eigenvalues --- 0.48105 0.49774 0.50467 0.50618 0.50990 Eigenvalues --- 0.52445 0.53170 0.53637 0.54764 0.55490 Eigenvalues --- 0.58746 0.64977 1.25742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.06054888D-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= 5.90629077D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00003 -0.00003 -3.09446 D80 0.04737 -0.00000 0.00000 -0.00003 -0.00003 0.04734 D81 0.05652 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.159323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730135 2 9 0 -0.352825 7.444789 1.377613 3 9 0 2.907616 10.175719 4.807865 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974037 6 7 0 5.251786 6.053663 1.657569 7 7 0 4.960969 8.133037 2.522915 8 7 0 4.759209 7.181687 3.479121 9 7 0 1.858171 7.717754 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403801 1.456852 12 6 0 4.934368 5.954323 2.939269 13 6 0 4.383983 7.547950 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171941 7.413921 3.174354 17 6 0 0.426767 8.133830 2.247577 18 6 0 0.414296 9.532603 2.229128 19 6 0 1.242970 10.213562 3.107058 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512155 7.838987 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757073 5.490074 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080237 6.424618 12.164960 27 6 0 0.738689 6.893830 13.426696 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770151 9.173891 12.576467 30 6 0 1.111141 8.694467 11.319402 31 6 0 0.228221 8.761946 14.939581 32 1 0 5.478908 7.860736 0.503268 33 1 0 4.821123 5.044705 3.509833 34 1 0 1.144097 6.332379 3.136367 35 1 0 -0.281978 10.036590 1.560100 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614407 4.611563 9.978874 38 1 0 1.200865 5.356510 12.025055 39 1 0 0.594890 6.199626 14.246733 40 1 0 0.648851 10.238586 12.741197 41 1 0 1.257448 9.383462 10.496448 42 1 0 4.635617 8.596732 4.966886 43 1 0 4.951816 6.938780 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693053 4.232077 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274542 10 N 9.379018 14.720963 11.618799 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490215 6.637304 4.468329 4.398298 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098530 6.394726 6.340076 26 C 4.697688 10.929834 8.457950 7.343725 7.253721 27 C 6.079815 12.110960 9.474138 8.687085 8.590034 28 C 6.791823 12.325309 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031747 31 C 8.218717 13.638164 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522703 5.652895 6.212154 33 H 4.987846 6.089048 5.627940 2.761432 3.488092 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267086 7.705294 5.243160 5.129184 38 H 4.404769 10.960971 8.844525 7.186479 7.080596 39 H 6.762143 12.963906 10.500013 9.468113 9.353790 40 H 7.178476 11.744773 8.248862 9.080057 9.046620 41 H 4.991981 9.460687 5.975844 6.636865 6.639386 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389105 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132020 16 C 4.560272 3.911296 3.607674 5.631024 12.997688 17 C 5.287345 4.542554 4.603622 6.676111 13.794619 18 C 5.985902 4.766270 5.095838 6.925845 13.779599 19 C 5.956205 4.300386 4.657750 6.205513 12.996914 20 C 5.277267 3.567314 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482188 8.004705 6.821099 2.312073 7.791440 24 C 8.896547 8.058388 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311264 10.533176 9.463181 3.728838 4.841880 27 C 12.632746 11.758219 10.733205 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208326 10.941675 10.131297 4.231624 3.518079 30 C 10.838348 9.618449 8.778776 2.843842 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022345 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818780 5.660302 6.103007 7.856583 14.463842 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724824 38 H 11.152612 10.589531 9.435364 4.086545 5.639627 39 H 13.423675 12.658935 11.586522 5.835936 3.498547 40 H 12.710130 11.288976 10.584221 4.868846 3.501103 41 H 10.255150 8.880139 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.807000 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563716 2.581085 3.655276 23 C 8.856055 7.184084 5.630655 4.760318 5.902261 24 C 9.063243 7.617461 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999572 6.188548 7.093474 26 C 11.533759 10.009439 8.122228 7.327447 8.305871 27 C 12.802693 11.334572 9.360035 8.589732 9.505043 28 C 13.076454 11.782453 9.622237 8.875556 9.660746 29 C 12.118901 10.980980 8.700755 7.966990 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707944 6.866738 38 H 11.501808 9.841135 8.166760 7.374750 8.443102 39 H 13.664610 12.114041 10.239152 9.476275 10.435224 40 H 12.512521 11.523816 9.152568 8.458810 9.015590 41 H 10.079253 9.076877 6.726593 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708974 8.311270 7.857958 6.714188 24 C 6.612397 7.703788 8.076880 7.457408 6.354255 25 C 7.921760 8.924988 9.178722 8.497316 7.470781 26 C 9.045337 10.084786 10.431865 9.819784 8.784983 27 C 10.274664 11.252004 11.508861 10.852181 9.873017 28 C 10.517026 11.393834 11.480830 10.730041 9.831530 29 C 9.573853 10.386800 10.359669 9.538039 8.681082 30 C 8.245320 9.114860 9.155389 8.352701 7.427915 31 C 11.879745 12.709088 12.735154 11.964343 11.117825 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372278 8.578450 9.258265 8.873680 7.743907 38 H 9.086731 10.193714 10.677951 10.154969 9.078642 39 H 11.153703 12.155211 12.472538 11.858501 10.868308 40 H 9.988835 10.704923 10.538359 9.652472 8.885885 41 H 7.582840 8.384240 8.311542 7.435883 6.550049 42 H 4.075447 5.032230 5.117689 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624132 7.230807 8.677647 34 H 3.900275 4.641931 6.315938 6.646482 8.020025 35 H 6.056507 7.139845 9.260536 8.993832 10.036152 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106374 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362191 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546146 13.799260 14.025713 13.025318 11.694496 33 H 9.529407 10.882540 11.446183 10.754739 9.384779 34 H 9.029290 10.313605 10.695874 9.865572 8.517194 35 H 11.285612 12.318068 12.237839 11.100071 9.949173 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316915 9.468596 9.579064 8.554570 7.265393 43 H 7.692835 8.944017 9.302259 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085424 5.297138 3.913835 0.000000 35 H 13.449741 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524222 5.861568 37 H 6.614817 10.736787 7.233196 7.071231 10.193280 38 H 4.586665 12.542902 9.258104 8.942277 11.559294 39 H 2.679547 14.679774 11.596375 11.124724 13.283142 40 H 2.681472 13.369761 11.384302 10.380581 11.221594 41 H 4.602936 10.954591 8.963112 7.968234 9.091465 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678936 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492015 10.401402 8.889876 43 H 3.311284 6.023458 7.659277 9.766465 9.016692 41 42 43 41 H 0.000000 42 H 6.527406 0.000000 43 H 6.649680 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859515986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000486 -0.000000098 -0.000000274 2 9 -0.000000659 0.000001294 0.000000271 3 9 0.000000414 0.000000025 0.000000182 4 8 -0.000000660 0.000000076 -0.000000233 5 1 -0.000000694 0.000000344 -0.000000164 6 7 -0.000001000 -0.000000210 -0.000000511 7 7 -0.000000357 -0.000000238 -0.000000266 8 7 -0.000000502 -0.000000293 -0.000000319 9 7 0.000000245 -0.000000131 0.000000049 10 7 0.000001439 -0.000000446 0.000000444 11 6 -0.000000657 -0.000000177 -0.000000388 12 6 -0.000000878 -0.000000287 -0.000000503 13 6 -0.000000236 -0.000000349 -0.000000251 14 6 -0.000000262 -0.000000016 -0.000000082 15 6 -0.000000200 0.000000432 0.000000063 16 6 -0.000000486 0.000000681 0.000000075 17 6 -0.000000395 0.000000959 0.000000255 18 6 -0.000000011 0.000000997 0.000000419 19 6 0.000000284 0.000000649 0.000000430 20 6 0.000000192 0.000000398 0.000000254 21 6 0.000000013 -0.000000047 -0.000000019 22 6 -0.000000051 -0.000000062 -0.000000081 23 6 -0.000000288 -0.000000167 -0.000000168 24 6 0.000000122 -0.000000192 -0.000000020 25 6 0.000000406 -0.000000247 0.000000077 26 6 0.000000286 -0.000000312 -0.000000009 27 6 0.000000563 -0.000000362 0.000000083 28 6 0.000000943 -0.000000341 0.000000253 29 6 0.000001048 -0.000000284 0.000000343 30 6 0.000000785 -0.000000225 0.000000257 31 6 0.000001217 -0.000000417 0.000000325 32 1 -0.000000652 -0.000000139 -0.000000346 33 1 -0.000001053 -0.000000305 -0.000000591 34 1 -0.000000755 0.000000696 -0.000000030 35 1 0.000000030 0.000001254 0.000000548 36 1 0.000000318 -0.000000059 0.000000110 37 1 -0.000000435 -0.000000207 -0.000000274 38 1 0.000000001 -0.000000330 -0.000000147 39 1 0.000000469 -0.000000422 0.000000019 40 1 0.000001352 -0.000000274 0.000000471 41 1 0.000000872 -0.000000169 0.000000302 42 1 0.000000042 -0.000000428 -0.000000163 43 1 -0.000000326 -0.000000574 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 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 21 22 67 DE= -1.91D-11 DEPred=-1.16D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00317 0.00476 0.00571 0.00847 Eigenvalues --- 0.01207 0.01474 0.01509 0.01617 0.01735 Eigenvalues --- 0.01759 0.01805 0.01951 0.02016 0.02018 Eigenvalues --- 0.02030 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02167 0.02249 Eigenvalues --- 0.02282 0.02321 0.02388 0.02422 0.02448 Eigenvalues --- 0.02514 0.04135 0.04677 0.04844 0.05467 Eigenvalues --- 0.05763 0.06422 0.06499 0.07218 0.07556 Eigenvalues --- 0.07827 0.08209 0.09463 0.12155 0.12832 Eigenvalues --- 0.14647 0.15456 0.15807 0.15917 0.15985 Eigenvalues --- 0.15997 0.16005 0.16007 0.16029 0.16106 Eigenvalues --- 0.16232 0.17476 0.19178 0.19833 0.22016 Eigenvalues --- 0.22715 0.22915 0.23039 0.23262 0.23815 Eigenvalues --- 0.23975 0.24089 0.24335 0.24566 0.24943 Eigenvalues --- 0.25083 0.25105 0.25303 0.25754 0.26055 Eigenvalues --- 0.26734 0.28292 0.31193 0.33181 0.33608 Eigenvalues --- 0.34441 0.34725 0.35023 0.35092 0.35301 Eigenvalues --- 0.35388 0.35419 0.35492 0.35575 0.35730 Eigenvalues --- 0.35911 0.35984 0.36326 0.36956 0.38911 Eigenvalues --- 0.39341 0.39800 0.40484 0.41239 0.41927 Eigenvalues --- 0.42511 0.42575 0.44282 0.44793 0.44977 Eigenvalues --- 0.45281 0.45947 0.46120 0.46163 0.48030 Eigenvalues --- 0.48071 0.49741 0.50467 0.50619 0.50998 Eigenvalues --- 0.52454 0.53162 0.53649 0.54762 0.55510 Eigenvalues --- 0.58728 0.64932 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.62141266D-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= 6.35643104D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002574 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 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-0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.367760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730132 2 9 0 -0.352819 7.444807 1.377602 3 9 0 2.907626 10.175719 4.807866 4 8 0 2.678581 5.922072 5.014923 5 1 0 1.729867 5.728166 4.974032 6 7 0 5.251783 6.053654 1.657573 7 7 0 4.960974 8.133028 2.522921 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252198 7.403792 1.456858 12 6 0 4.934360 5.954314 2.939272 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426774 8.133844 2.247570 18 6 0 0.414311 9.532617 2.229121 19 6 0 1.242986 10.213570 3.107054 20 6 0 2.014236 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757061 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080282 6.424621 12.164970 27 6 0 0.738737 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770109 9.173887 12.576460 30 6 0 1.111097 8.694464 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860727 0.503275 33 1 0 4.821109 5.044695 3.509835 34 1 0 1.144093 6.332389 3.136361 35 1 0 -0.281958 10.036608 1.560090 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200947 5.356516 12.025073 39 1 0 0.594975 6.199629 14.246753 40 1 0 0.648776 10.238579 12.741182 41 1 0 1.257369 9.383457 10.496432 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951808 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781457 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306315 5.533393 3.762737 2.876506 3.677547 9 N 2.616872 7.706560 4.766964 4.229280 4.274544 10 N 9.379017 14.720976 11.618803 11.770279 11.680690 11 C 7.286917 5.605727 4.940633 4.634525 5.252148 12 C 5.562143 5.710923 5.041781 3.065601 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862503 18 C 7.143028 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490222 6.637305 4.468328 4.398301 24 C 2.575641 8.621223 6.095162 4.931405 4.900140 25 C 4.010474 9.852700 7.098531 6.394725 6.340079 26 C 4.697688 10.929862 8.457949 7.343725 7.253730 27 C 6.079814 12.110987 9.474138 8.687084 8.590043 28 C 6.791822 12.325320 9.328919 9.182230 9.104397 29 C 6.343071 11.387058 8.119340 8.449462 8.401847 30 C 5.033084 10.126396 6.915317 7.063250 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522702 5.652896 6.212155 33 H 4.987843 6.089046 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134335 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267092 7.705295 5.243160 5.129186 38 H 4.404767 10.961012 8.844520 7.186478 7.080611 39 H 6.762142 12.963944 10.500011 9.468112 9.353802 40 H 7.178476 11.744757 8.248870 9.080057 9.046613 41 H 4.991981 9.460662 5.975852 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691161 12.132025 16 C 4.560270 3.911295 3.607673 5.631029 12.997695 17 C 5.287342 4.542553 4.603621 6.676116 13.794630 18 C 5.985899 4.766269 5.095837 6.925851 13.779611 19 C 5.956203 4.300384 4.657748 6.205517 12.996924 20 C 5.277266 3.567313 3.633362 5.090813 12.186709 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312073 7.791438 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533164 9.463168 3.728837 4.841880 27 C 12.632736 11.758209 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374657 4.264645 3.729321 5.830940 13.220860 35 H 6.818776 5.660300 6.103005 7.856589 14.463857 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898963 7.664338 3.347441 7.724820 38 H 11.152593 10.589510 9.435341 4.086543 5.639627 39 H 13.423660 12.658919 11.586504 5.835936 3.498547 40 H 12.710141 11.288989 10.584234 4.868848 3.501102 41 H 10.255163 8.880155 8.145754 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761765 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655278 23 C 8.856052 7.184081 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093478 26 C 11.533748 10.009427 8.122213 7.327445 8.305880 27 C 12.802683 11.334560 9.360021 8.589731 9.505052 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357423 6.590910 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542049 5.707943 6.866741 38 H 11.501789 9.841114 8.166735 7.374745 8.443113 39 H 13.664595 12.114024 10.239133 9.476272 10.435235 40 H 12.512534 11.523828 9.152583 8.458814 9.015587 41 H 10.079268 9.076892 6.726612 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857963 6.714191 24 C 6.612402 7.703794 8.076888 7.457414 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045353 10.084808 10.431887 9.819799 8.784991 27 C 10.274679 11.252025 11.508883 10.852197 9.873025 28 C 10.517033 11.393844 11.480841 10.730050 9.831535 29 C 9.573851 10.386797 10.359667 9.538039 8.681084 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879753 12.709098 12.735167 11.964353 11.117831 32 H 5.087662 5.351757 5.605712 5.500787 5.184516 33 H 4.363743 5.517819 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086755 10.193746 10.677982 10.154989 9.078652 39 H 11.153724 12.155241 12.472568 11.858522 10.868319 40 H 9.988826 10.704910 10.538349 9.652468 8.885885 41 H 7.582825 8.384220 8.311524 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624129 7.230804 8.677643 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260543 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459559 5.192562 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694502 33 H 9.529394 10.882528 11.446180 10.754744 9.384785 34 H 9.029306 10.313620 10.695880 9.865569 8.517189 35 H 11.285638 12.318095 12.237853 11.100069 9.949168 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265403 43 H 7.692812 8.943997 9.302253 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297137 3.913833 0.000000 35 H 13.449756 6.248120 7.400134 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614813 10.736786 7.233194 7.071235 10.193287 38 H 4.586665 12.542884 9.258082 8.942302 11.559331 39 H 2.679547 14.679760 11.596357 11.124746 13.283179 40 H 2.681472 13.369773 11.384312 10.380571 11.221581 41 H 4.602936 10.954605 8.963127 7.968218 9.091443 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491986 10.401379 8.889894 43 H 3.311284 6.023453 7.659240 9.766436 9.016711 41 42 43 41 H 0.000000 42 H 6.527430 0.000000 43 H 6.649706 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859024330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000036 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2361 1476. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000524 -0.000000108 -0.000000236 2 9 -0.000000657 0.000001294 0.000000275 3 9 0.000000490 0.000000073 0.000000260 4 8 -0.000000644 0.000000071 -0.000000277 5 1 -0.000000715 0.000000327 -0.000000158 6 7 -0.000000982 -0.000000219 -0.000000521 7 7 -0.000000340 -0.000000236 -0.000000256 8 7 -0.000000493 -0.000000283 -0.000000344 9 7 0.000000241 -0.000000140 0.000000019 10 7 0.000001436 -0.000000453 0.000000423 11 6 -0.000000689 -0.000000191 -0.000000353 12 6 -0.000000874 -0.000000274 -0.000000528 13 6 -0.000000274 -0.000000350 -0.000000267 14 6 -0.000000265 0.000000092 -0.000000131 15 6 -0.000000156 0.000000284 0.000000121 16 6 -0.000000453 0.000000706 0.000000102 17 6 -0.000000388 0.000001005 0.000000241 18 6 -0.000000018 0.000000982 0.000000431 19 6 0.000000232 0.000000711 0.000000374 20 6 0.000000120 0.000000329 0.000000186 21 6 0.000000011 -0.000000045 -0.000000020 22 6 -0.000000042 -0.000000063 -0.000000014 23 6 -0.000000243 -0.000000175 -0.000000223 24 6 0.000000121 -0.000000190 -0.000000011 25 6 0.000000393 -0.000000237 0.000000069 26 6 0.000000291 -0.000000320 -0.000000017 27 6 0.000000540 -0.000000362 0.000000094 28 6 0.000000935 -0.000000362 0.000000270 29 6 0.000001067 -0.000000272 0.000000341 30 6 0.000000797 -0.000000229 0.000000233 31 6 0.000001226 -0.000000406 0.000000359 32 1 -0.000000655 -0.000000143 -0.000000341 33 1 -0.000001055 -0.000000314 -0.000000581 34 1 -0.000000758 0.000000697 -0.000000017 35 1 0.000000041 0.000001242 0.000000564 36 1 0.000000307 -0.000000050 0.000000110 37 1 -0.000000433 -0.000000204 -0.000000282 38 1 -0.000000018 -0.000000327 -0.000000141 39 1 0.000000462 -0.000000423 0.000000016 40 1 0.000001360 -0.000000262 0.000000475 41 1 0.000000882 -0.000000171 0.000000309 42 1 0.000000054 -0.000000429 -0.000000167 43 1 -0.000000328 -0.000000576 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000486 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 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 21 22 68 DE= 1.27D-11 DEPred=-2.37D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00325 0.00479 0.00568 0.00849 Eigenvalues --- 0.01210 0.01473 0.01509 0.01618 0.01735 Eigenvalues --- 0.01760 0.01804 0.01951 0.02017 0.02019 Eigenvalues --- 0.02033 0.02063 0.02084 0.02089 0.02128 Eigenvalues --- 0.02132 0.02141 0.02160 0.02167 0.02248 Eigenvalues --- 0.02273 0.02321 0.02391 0.02424 0.02448 Eigenvalues --- 0.02514 0.04136 0.04683 0.04846 0.05467 Eigenvalues --- 0.05763 0.06423 0.06510 0.07237 0.07577 Eigenvalues --- 0.07840 0.08209 0.09465 0.12206 0.12863 Eigenvalues --- 0.14683 0.15473 0.15815 0.15918 0.15985 Eigenvalues --- 0.15997 0.16005 0.16007 0.16029 0.16106 Eigenvalues --- 0.16237 0.17480 0.19267 0.19845 0.22017 Eigenvalues --- 0.22718 0.22924 0.23042 0.23258 0.23814 Eigenvalues --- 0.23979 0.24090 0.24340 0.24565 0.24943 Eigenvalues --- 0.25081 0.25106 0.25312 0.25753 0.26048 Eigenvalues --- 0.26747 0.28295 0.31200 0.33187 0.33625 Eigenvalues --- 0.34442 0.34727 0.35023 0.35100 0.35301 Eigenvalues --- 0.35388 0.35420 0.35494 0.35576 0.35731 Eigenvalues --- 0.35912 0.35984 0.36333 0.36960 0.38938 Eigenvalues --- 0.39346 0.39795 0.40486 0.41238 0.41928 Eigenvalues --- 0.42507 0.42594 0.44287 0.44794 0.44982 Eigenvalues --- 0.45271 0.45947 0.46117 0.46164 0.48051 Eigenvalues --- 0.48097 0.49790 0.50473 0.50617 0.51002 Eigenvalues --- 0.52462 0.53196 0.53651 0.54770 0.55510 Eigenvalues --- 0.58744 0.64983 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.19258344D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.67394900D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004131 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 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-0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00007 -0.00007 -3.09449 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04731 D81 0.05653 -0.00000 0.00000 -0.00007 -0.00007 0.05646 D82 -3.08486 -0.00000 0.00000 -0.00007 -0.00007 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.421084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178120 5.331332 7.730137 2 9 0 -0.352828 7.444777 1.377617 3 9 0 2.907609 10.175720 4.807864 4 8 0 2.678600 5.922072 5.014925 5 1 0 1.729888 5.728157 4.974039 6 7 0 5.251787 6.053670 1.657566 7 7 0 4.960966 8.133044 2.522913 8 7 0 4.759210 7.181693 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995528 11 6 0 5.252191 7.403809 1.456850 12 6 0 4.934370 5.954330 2.939266 13 6 0 4.383984 7.547955 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980874 8.110976 4.082106 16 6 0 1.171941 7.413915 3.174357 17 6 0 0.426763 8.133821 2.247580 18 6 0 0.414287 9.532594 2.229130 19 6 0 1.242961 10.213556 3.107059 20 6 0 2.014221 9.506322 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080210 6.424616 12.164954 27 6 0 0.738660 6.893829 13.426689 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770177 9.173894 12.576472 30 6 0 1.111169 8.694468 11.319407 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478904 7.860744 0.503266 33 1 0 4.821128 5.044711 3.509831 34 1 0 1.144101 6.332373 3.136370 35 1 0 -0.281989 10.036579 1.560103 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614418 4.611562 9.978876 38 1 0 1.200814 5.356506 12.025045 39 1 0 0.594839 6.199623 14.246722 40 1 0 0.648898 10.238591 12.741206 41 1 0 1.257496 9.383465 10.496459 42 1 0 4.635616 8.596738 4.966884 43 1 0 4.951821 6.938787 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781458 5.693052 4.232076 4.848580 7 N 6.535212 5.479217 3.689147 4.038282 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379019 14.720958 11.618797 11.770279 11.680687 11 C 7.286920 5.605729 4.940633 4.634525 5.252147 12 C 5.562147 5.710923 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910992 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202479 2.886051 2.998011 23 C 1.696432 8.490212 6.637304 4.468329 4.398298 24 C 2.575641 8.621212 6.095161 4.931406 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340075 26 C 4.697689 10.929820 8.457951 7.343726 7.253716 27 C 6.079815 12.110946 9.474138 8.687085 8.590030 28 C 6.791824 12.325304 9.328915 9.182231 9.104394 29 C 6.343072 11.387069 8.119332 8.449463 8.401853 30 C 5.033085 10.126411 6.915309 7.063251 7.031751 31 C 8.218717 13.638159 10.574949 10.609808 10.524776 32 H 8.337911 5.911566 5.522702 5.652895 6.212154 33 H 4.987847 6.089046 5.627939 2.761430 3.488090 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404770 10.960949 8.844528 7.186479 7.080588 39 H 6.762144 12.963886 10.500014 9.468113 9.353783 40 H 7.178477 11.744786 8.248857 9.080057 9.046625 41 H 4.991981 9.460704 5.975839 6.636866 6.639394 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363410 2.991039 4.691158 12.132017 16 C 4.560270 3.911297 3.607674 5.631023 12.997685 17 C 5.287343 4.542555 4.603622 6.676109 13.794615 18 C 5.985900 4.766271 5.095838 6.925843 13.779593 19 C 5.956204 4.300386 4.657750 6.205511 12.996909 20 C 5.277266 3.567314 3.633363 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463189 3.728838 4.841880 27 C 12.632752 11.758225 10.733212 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079093 2.596654 29 C 12.208322 10.941670 10.131293 4.231623 3.518079 30 C 10.838344 9.618443 8.778771 2.843841 4.842468 31 C 14.456241 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022347 34 H 4.374657 4.264646 3.729321 5.830935 13.220851 35 H 6.818778 5.660303 6.103006 7.856580 14.463835 36 H 6.325783 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724826 38 H 11.152624 10.589543 9.435377 4.086546 5.639626 39 H 13.423684 12.658944 11.586532 5.835937 3.498547 40 H 12.710123 11.288967 10.584212 4.868845 3.501103 41 H 10.255141 8.880128 8.145727 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990681 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300144 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943979 5.054417 4.761766 3.851978 2.404426 18 C 5.341672 5.808564 5.144367 4.384468 2.812243 19 C 5.166411 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902260 24 C 9.063244 7.617463 5.678459 4.816680 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533765 10.009447 8.122237 7.327449 8.305867 27 C 12.802699 11.334579 9.360042 8.589733 9.505039 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118897 10.980976 8.700750 7.966988 8.645799 30 C 10.774224 9.609994 7.357409 6.590907 7.312686 31 C 14.452296 13.192350 10.997147 10.272782 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565651 3.814172 3.852873 2.806077 2.181292 35 H 6.129379 6.765889 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501819 9.841148 8.166774 7.374753 8.443096 39 H 13.664619 12.114051 10.239163 9.476276 10.435217 40 H 12.512513 11.523809 9.152559 8.458808 9.015592 41 H 10.079244 9.076868 6.726580 5.981321 6.579242 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857956 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497313 7.470779 26 C 9.045328 10.084774 10.431853 9.819776 8.784978 27 C 10.274655 11.251992 11.508849 10.852173 9.873012 28 C 10.517024 11.393830 11.480825 10.730037 9.831527 29 C 9.573856 10.386804 10.359672 9.538040 8.681082 30 C 8.245324 9.114866 9.155393 8.352703 7.427915 31 C 11.879742 12.709083 12.735149 11.964338 11.117822 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363742 5.517819 6.418843 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086718 10.193696 10.677934 10.154958 9.078636 39 H 11.153691 12.155195 12.472521 11.858490 10.868302 40 H 9.988842 10.704932 10.538368 9.652477 8.885886 41 H 7.582851 8.384254 8.311556 7.435891 6.550052 42 H 4.075447 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900335 10.063748 11.410332 33 H 4.675925 5.288494 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229897 4.866243 2.720080 2.752467 2.169807 39 H 8.181691 6.899133 5.067310 4.662575 3.411030 40 H 6.974076 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107881 43 H 2.760519 3.459562 5.192570 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546152 13.799265 14.025713 13.025314 11.694491 33 H 9.529415 10.882548 11.446186 10.754736 9.384775 34 H 9.029281 10.313597 10.695872 9.865576 8.517199 35 H 11.285598 12.318054 12.237833 11.100075 9.949179 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468604 9.579065 8.554563 7.265386 43 H 7.692848 8.944028 9.302262 8.487178 7.160036 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913832 0.000000 35 H 13.449735 6.248124 7.400135 4.270771 0.000000 36 H 8.658568 6.852049 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233198 7.071229 10.193277 38 H 4.586665 12.542912 9.258118 8.942263 11.559273 39 H 2.679547 14.679782 11.596386 11.124712 13.283123 40 H 2.681472 13.369753 11.384295 10.380589 11.221605 41 H 4.602936 10.954582 8.963104 7.968245 9.091481 42 H 10.904453 4.601816 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478007 42 H 2.690881 7.080206 8.492031 10.401414 8.889863 43 H 3.311284 6.023460 7.659298 9.766481 9.016679 41 42 43 41 H 0.000000 42 H 6.527390 0.000000 43 H 6.649663 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859993100 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000058 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2044 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3028 2943. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000476 -0.000000101 -0.000000287 2 9 -0.000000660 0.000001296 0.000000270 3 9 0.000000423 0.000000026 0.000000185 4 8 -0.000000684 0.000000086 -0.000000225 5 1 -0.000000667 0.000000351 -0.000000162 6 7 -0.000000995 -0.000000208 -0.000000493 7 7 -0.000000362 -0.000000254 -0.000000273 8 7 -0.000000507 -0.000000299 -0.000000297 9 7 0.000000253 -0.000000130 0.000000048 10 7 0.000001436 -0.000000439 0.000000464 11 6 -0.000000651 -0.000000159 -0.000000419 12 6 -0.000000883 -0.000000292 -0.000000504 13 6 -0.000000226 -0.000000360 -0.000000249 14 6 -0.000000228 -0.000000058 -0.000000067 15 6 -0.000000219 0.000000486 0.000000054 16 6 -0.000000501 0.000000686 0.000000058 17 6 -0.000000396 0.000000913 0.000000249 18 6 -0.000000001 0.000001035 0.000000421 19 6 0.000000324 0.000000608 0.000000470 20 6 0.000000148 0.000000412 0.000000223 21 6 0.000000002 -0.000000049 -0.000000010 22 6 -0.000000056 -0.000000049 -0.000000100 23 6 -0.000000302 -0.000000157 -0.000000148 24 6 0.000000108 -0.000000195 -0.000000029 25 6 0.000000412 -0.000000251 0.000000091 26 6 0.000000289 -0.000000316 -0.000000012 27 6 0.000000570 -0.000000347 0.000000095 28 6 0.000000940 -0.000000329 0.000000263 29 6 0.000001034 -0.000000291 0.000000350 30 6 0.000000780 -0.000000219 0.000000264 31 6 0.000001225 -0.000000435 0.000000278 32 1 -0.000000651 -0.000000137 -0.000000348 33 1 -0.000001054 -0.000000297 -0.000000591 34 1 -0.000000752 0.000000700 -0.000000023 35 1 0.000000021 0.000001250 0.000000543 36 1 0.000000326 -0.000000062 0.000000101 37 1 -0.000000433 -0.000000213 -0.000000266 38 1 0.000000010 -0.000000330 -0.000000150 39 1 0.000000473 -0.000000420 0.000000016 40 1 0.000001349 -0.000000282 0.000000466 41 1 0.000000867 -0.000000171 0.000000298 42 1 0.000000044 -0.000000432 -0.000000160 43 1 -0.000000332 -0.000000569 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 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 0.000000020 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 21 22 69 DE= 7.28D-12 DEPred=-5.42D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00314 0.00474 0.00570 0.00845 Eigenvalues --- 0.01205 0.01474 0.01510 0.01616 0.01735 Eigenvalues --- 0.01759 0.01808 0.01952 0.02016 0.02018 Eigenvalues --- 0.02028 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02167 0.02250 Eigenvalues --- 0.02290 0.02321 0.02390 0.02422 0.02448 Eigenvalues --- 0.02515 0.04132 0.04673 0.04844 0.05466 Eigenvalues --- 0.05765 0.06421 0.06491 0.07208 0.07548 Eigenvalues --- 0.07822 0.08209 0.09462 0.12122 0.12811 Eigenvalues --- 0.14606 0.15449 0.15803 0.15915 0.15985 Eigenvalues --- 0.15997 0.16005 0.16006 0.16028 0.16106 Eigenvalues --- 0.16232 0.17467 0.19135 0.19823 0.22015 Eigenvalues --- 0.22716 0.22912 0.23033 0.23261 0.23815 Eigenvalues --- 0.23975 0.24093 0.24332 0.24568 0.24942 Eigenvalues --- 0.25083 0.25105 0.25298 0.25754 0.26059 Eigenvalues --- 0.26730 0.28301 0.31198 0.33184 0.33611 Eigenvalues --- 0.34442 0.34723 0.35023 0.35092 0.35300 Eigenvalues --- 0.35388 0.35420 0.35493 0.35575 0.35730 Eigenvalues --- 0.35908 0.35984 0.36318 0.36952 0.38900 Eigenvalues --- 0.39340 0.39799 0.40494 0.41225 0.41926 Eigenvalues --- 0.42508 0.42555 0.44280 0.44786 0.44974 Eigenvalues --- 0.45260 0.45945 0.46119 0.46165 0.48022 Eigenvalues --- 0.48058 0.49721 0.50470 0.50624 0.51005 Eigenvalues --- 0.52459 0.53165 0.53664 0.54777 0.55529 Eigenvalues --- 0.58723 0.64940 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.58389250D-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= 6.76842635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005440 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00001 0.00001 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 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0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09449 0.00000 0.00000 0.00009 0.00009 -3.09440 D80 0.04731 0.00000 0.00000 0.00008 0.00008 0.04740 D81 0.05646 0.00000 0.00000 0.00009 0.00009 0.05655 D82 -3.08492 0.00000 0.00000 0.00009 0.00009 -3.08483 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.126879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178087 5.331333 7.730130 2 9 0 -0.352814 7.444815 1.377595 3 9 0 2.907629 10.175718 4.807867 4 8 0 2.678573 5.922072 5.014922 5 1 0 1.729859 5.728169 4.974030 6 7 0 5.251780 6.053650 1.657575 7 7 0 4.960978 8.133025 2.522925 8 7 0 4.759206 7.181674 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058478 9.158442 15.995538 11 6 0 5.252201 7.403789 1.456861 12 6 0 4.934355 5.954310 2.939273 13 6 0 4.383977 7.547937 4.830528 14 6 0 2.867202 7.325245 5.116053 15 6 0 1.980877 8.110985 4.082101 16 6 0 1.171942 7.413934 3.174345 17 6 0 0.426779 8.133850 2.247565 18 6 0 0.414319 9.532623 2.229115 19 6 0 1.242994 10.213574 3.107051 20 6 0 2.014240 9.506331 3.991422 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175576 7.115837 7.593915 23 6 0 1.757054 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745693 25 6 0 1.269882 7.315620 11.094899 26 6 0 1.080305 6.424622 12.164976 27 6 0 0.738762 6.893832 13.426714 28 6 0 0.581030 8.273687 13.639513 29 6 0 0.770089 9.173885 12.576457 30 6 0 1.111076 8.694462 11.319389 31 6 0 0.228232 8.761941 14.939588 32 1 0 5.478924 7.860724 0.503280 33 1 0 4.821099 5.044691 3.509835 34 1 0 1.144091 6.332393 3.136357 35 1 0 -0.281946 10.036616 1.560083 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614378 4.611566 9.978870 38 1 0 1.200989 5.356519 12.025082 39 1 0 0.595018 6.199631 14.246764 40 1 0 0.648738 10.238576 12.741176 41 1 0 1.257329 9.383455 10.496424 42 1 0 4.635619 8.596717 4.966895 43 1 0 4.951803 6.938761 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973752 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781453 5.693051 4.232078 4.848581 7 N 6.535208 5.479215 3.689146 4.038284 4.715016 8 N 5.306314 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706564 4.766964 4.229279 4.274545 10 N 9.379016 14.720985 11.618804 11.770278 11.680692 11 C 7.286917 5.605725 4.940632 4.634527 5.252149 12 C 5.562142 5.710919 5.041780 3.065601 3.802653 13 C 4.264619 5.862641 3.014192 2.363437 3.221256 14 C 3.359161 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109280 2.356723 3.648076 2.807724 2.528229 17 C 6.401540 1.356238 4.108405 4.197714 3.862503 18 C 7.143030 2.381705 3.644191 5.091527 4.872276 19 C 6.788486 3.633682 2.380172 4.910993 4.882777 20 C 5.606728 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718900 4.202480 2.886050 2.998013 23 C 1.696432 8.490227 6.637305 4.468327 4.398303 24 C 2.575641 8.621229 6.095162 4.931404 4.900142 25 C 4.010474 9.852707 7.098532 6.394725 6.340081 26 C 4.697687 10.929877 8.457948 7.343724 7.253735 27 C 6.079813 12.111003 9.474138 8.687084 8.590047 28 C 6.791822 12.325329 9.328920 9.182230 9.104398 29 C 6.343071 11.387058 8.119343 8.449462 8.401846 30 C 5.033084 10.126394 6.915320 7.063250 7.031741 31 C 8.218715 13.638185 10.574956 10.609807 10.524780 32 H 8.337908 5.911563 5.522701 5.652898 6.212156 33 H 4.987842 6.089040 5.627939 2.761431 3.488090 34 H 4.813941 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126590 2.217386 3.386423 3.658141 37 H 2.427481 9.267097 7.705295 5.243159 5.129188 38 H 4.404766 10.961034 8.844518 7.186477 7.080619 39 H 6.762142 12.963965 10.500010 9.468112 9.353809 40 H 7.178476 11.744751 8.248874 9.080056 9.046610 41 H 4.991981 9.460652 5.975856 6.636864 6.639371 42 H 4.933322 6.252553 2.346164 3.314522 4.083144 43 H 3.884059 6.760032 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601787 14.413803 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123802 14 C 4.389104 3.429391 2.505956 3.796735 11.414175 15 C 4.561772 3.363409 2.991038 4.691163 12.132028 16 C 4.560267 3.911296 3.607672 5.631032 12.997701 17 C 5.287339 4.542553 4.603619 6.676120 13.794638 18 C 5.985895 4.766268 5.095835 6.925855 13.779620 19 C 5.956199 4.300383 4.657747 6.205520 12.996931 20 C 5.277264 3.567313 3.633361 5.090815 12.186713 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874357 4.859110 1.345923 8.930314 23 C 8.482184 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058383 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378145 2.445864 5.401555 26 C 11.311247 10.533158 9.463161 3.728836 4.841880 27 C 12.632730 11.758203 10.733187 4.873960 3.516092 28 C 13.050338 11.949153 11.040067 5.079094 2.596654 29 C 12.208334 10.941684 10.131306 4.231626 3.518079 30 C 10.838357 9.618459 8.778786 2.843845 4.842468 31 C 14.456235 13.302929 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012413 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374654 4.264646 3.729320 5.830943 13.220865 35 H 6.818771 5.660299 6.103002 7.856594 14.463868 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898962 7.664337 3.347441 7.724818 38 H 11.152583 10.589499 9.435330 4.086542 5.639627 39 H 13.423652 12.658911 11.586495 5.835935 3.498547 40 H 12.710146 11.288995 10.584240 4.868850 3.501102 41 H 10.255169 8.880163 8.145762 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999210 43 H 3.990680 3.242328 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042463 3.616360 2.579148 1.401527 17 C 4.943976 5.054413 4.761765 3.851978 2.404426 18 C 5.341667 5.808560 5.144366 4.384468 2.812243 19 C 5.166406 5.638761 4.465620 3.875124 2.432298 20 C 4.618341 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455183 22 C 6.871096 5.534049 3.563713 2.581084 3.655279 23 C 8.856051 7.184079 5.630649 4.760317 5.902265 24 C 9.063239 7.617456 5.678451 4.816678 5.815368 25 C 10.428730 9.044101 6.999565 6.188548 7.093480 26 C 11.533742 10.009420 8.122205 7.327444 8.305885 27 C 12.802678 11.334554 9.360014 8.589730 9.505057 28 C 13.076451 11.782448 9.622232 8.875556 9.660754 29 C 12.118910 10.980987 8.700765 7.966993 8.645799 30 C 10.774238 9.610008 7.357427 6.590912 7.312684 31 C 14.452292 13.192344 10.997141 10.272784 11.017283 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218591 34 H 4.565650 3.814169 3.852872 2.806077 2.181292 35 H 6.129373 6.765884 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898173 6.542047 5.707943 6.866742 38 H 11.501779 9.841103 8.166721 7.374743 8.443119 39 H 13.664587 12.114016 10.239123 9.476271 10.435241 40 H 12.512539 11.523833 9.152590 8.458816 9.015587 41 H 10.079275 9.076899 6.726622 5.981330 6.579228 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141983 5.531512 4.326482 23 C 6.509815 7.708984 8.311280 7.857965 6.714192 24 C 6.612406 7.703799 8.076892 7.457417 6.354260 25 C 7.921770 8.925002 9.178737 8.497328 7.470788 26 C 9.045363 10.084821 10.431900 9.819808 8.784996 27 C 10.274688 11.252038 11.508896 10.852206 9.873030 28 C 10.517038 11.393851 11.480849 10.730057 9.831539 29 C 9.573851 10.386797 10.359669 9.538042 8.681086 30 C 8.245314 9.114853 9.155384 8.352700 7.427916 31 C 11.879758 12.709106 12.735175 11.964359 11.117835 32 H 5.087662 5.351756 5.605709 5.500785 5.184515 33 H 4.363738 5.517814 6.418838 6.299398 5.293072 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879740 4.877886 3.927053 2.710290 37 H 7.372285 8.578460 9.258275 8.873687 7.743911 38 H 9.086768 10.193764 10.677999 10.155000 9.078657 39 H 11.153736 12.155258 12.472584 11.858533 10.868325 40 H 9.988823 10.704906 10.538346 9.652467 8.885886 41 H 7.582819 8.384212 8.311517 7.435868 6.550043 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280511 2.804901 29 C 6.494870 5.571057 4.985265 3.769285 2.428571 30 C 5.125740 4.183824 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713339 4.237748 32 H 6.657931 7.857740 9.900330 10.063744 11.410328 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900277 4.641936 6.315946 6.646491 8.020035 35 H 6.056511 7.139852 9.260548 8.993847 10.036170 36 H 1.084034 2.088688 4.473856 3.880321 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866237 2.720079 2.752464 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211041 5.930411 4.636519 3.411703 41 H 4.497039 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891792 6.106367 5.912715 7.107871 43 H 2.760518 3.459557 5.192558 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546131 13.799245 14.025710 13.025326 11.694505 33 H 9.529387 10.882522 11.446178 10.754746 9.384788 34 H 9.029316 10.313630 10.695885 9.865569 8.517188 35 H 11.285654 12.318111 12.237862 11.100071 9.949168 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226472 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316888 9.468571 9.579057 8.554582 7.265407 43 H 7.692800 8.943986 9.302250 8.487197 7.160059 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085436 5.297138 3.913828 0.000000 35 H 13.449766 6.248117 7.400130 4.270772 0.000000 36 H 8.658572 6.852049 5.458622 4.524224 5.861571 37 H 6.614812 10.736785 7.233193 7.071238 10.193292 38 H 4.586666 12.542875 9.258071 8.942316 11.559352 39 H 2.679547 14.679752 11.596348 11.124759 13.283200 40 H 2.681471 13.369778 11.384318 10.380568 11.221577 41 H 4.602936 10.954611 8.963134 7.968212 9.091434 42 H 10.904446 4.601816 3.843738 4.546296 6.153221 43 H 10.678927 5.144807 2.777611 4.542113 7.266838 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628500 2.216490 0.000000 39 H 8.348202 4.666472 2.452327 0.000000 40 H 6.562825 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080199 8.491971 10.401367 8.889902 43 H 3.311284 6.023451 7.659220 9.766421 9.016720 41 42 43 41 H 0.000000 42 H 6.527441 0.000000 43 H 6.649719 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098735 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858985853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000076 0.000042 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000555 -0.000000142 -0.000000228 2 9 -0.000000649 0.000001301 0.000000281 3 9 0.000000490 0.000000050 0.000000270 4 8 -0.000000657 0.000000029 -0.000000325 5 1 -0.000000687 0.000000342 -0.000000145 6 7 -0.000000957 -0.000000248 -0.000000488 7 7 -0.000000317 -0.000000228 -0.000000278 8 7 -0.000000494 -0.000000297 -0.000000338 9 7 0.000000230 -0.000000192 0.000000018 10 7 0.000001430 -0.000000452 0.000000424 11 6 -0.000000725 -0.000000157 -0.000000347 12 6 -0.000000877 -0.000000288 -0.000000568 13 6 -0.000000291 -0.000000353 -0.000000276 14 6 -0.000000234 0.000000111 -0.000000141 15 6 -0.000000127 0.000000291 0.000000173 16 6 -0.000000470 0.000000720 0.000000071 17 6 -0.000000415 0.000000922 0.000000203 18 6 -0.000000013 0.000001015 0.000000437 19 6 0.000000301 0.000000714 0.000000455 20 6 0.000000075 0.000000374 0.000000124 21 6 -0.000000011 -0.000000026 -0.000000005 22 6 -0.000000029 -0.000000001 0.000000001 23 6 -0.000000216 -0.000000131 -0.000000212 24 6 0.000000116 -0.000000203 0.000000012 25 6 0.000000381 -0.000000248 0.000000066 26 6 0.000000310 -0.000000316 -0.000000071 27 6 0.000000538 -0.000000415 0.000000100 28 6 0.000000937 -0.000000366 0.000000242 29 6 0.000001079 -0.000000231 0.000000292 30 6 0.000000798 -0.000000260 0.000000228 31 6 0.000001219 -0.000000384 0.000000435 32 1 -0.000000655 -0.000000146 -0.000000339 33 1 -0.000001059 -0.000000305 -0.000000572 34 1 -0.000000758 0.000000691 0.000000007 35 1 0.000000020 0.000001238 0.000000552 36 1 0.000000305 -0.000000047 0.000000096 37 1 -0.000000431 -0.000000197 -0.000000298 38 1 -0.000000025 -0.000000310 -0.000000126 39 1 0.000000461 -0.000000422 0.000000026 40 1 0.000001358 -0.000000264 0.000000481 41 1 0.000000882 -0.000000171 0.000000315 42 1 0.000000064 -0.000000430 -0.000000170 43 1 -0.000000343 -0.000000572 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000487 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 0.000000022 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 21 22 70 DE= -3.00D-11 DEPred=-1.13D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00317 0.00482 0.00568 0.00850 Eigenvalues --- 0.01211 0.01473 0.01509 0.01618 0.01735 Eigenvalues --- 0.01760 0.01806 0.01951 0.02017 0.02019 Eigenvalues --- 0.02034 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02167 0.02249 Eigenvalues --- 0.02275 0.02321 0.02393 0.02424 0.02448 Eigenvalues --- 0.02516 0.04133 0.04682 0.04849 0.05467 Eigenvalues --- 0.05760 0.06422 0.06519 0.07235 0.07574 Eigenvalues --- 0.07831 0.08209 0.09465 0.12198 0.12848 Eigenvalues --- 0.14657 0.15480 0.15818 0.15917 0.15985 Eigenvalues --- 0.15997 0.16005 0.16007 0.16029 0.16105 Eigenvalues --- 0.16240 0.17469 0.19244 0.19852 0.22016 Eigenvalues --- 0.22717 0.22926 0.23037 0.23257 0.23812 Eigenvalues --- 0.23979 0.24095 0.24343 0.24567 0.24944 Eigenvalues --- 0.25082 0.25106 0.25320 0.25752 0.26050 Eigenvalues --- 0.26747 0.28305 0.31207 0.33191 0.33630 Eigenvalues --- 0.34442 0.34725 0.35024 0.35096 0.35302 Eigenvalues --- 0.35389 0.35421 0.35493 0.35576 0.35727 Eigenvalues --- 0.35912 0.35984 0.36332 0.36952 0.38942 Eigenvalues --- 0.39353 0.39795 0.40464 0.41251 0.41927 Eigenvalues --- 0.42518 0.42585 0.44290 0.44788 0.44977 Eigenvalues --- 0.45250 0.45951 0.46120 0.46166 0.48042 Eigenvalues --- 0.48066 0.49768 0.50475 0.50641 0.51004 Eigenvalues --- 0.52463 0.53174 0.53663 0.54785 0.55522 Eigenvalues --- 0.58755 0.65026 1.25760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.19095713D-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: 0.60466 0.39534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 -0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 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0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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 0.000021 0.000004 NO Predicted change in Energy=-4.690571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331333 7.730133 2 9 0 -0.352822 7.444802 1.377606 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678585 5.922073 5.014923 5 1 0 1.729871 5.728165 4.974034 6 7 0 5.251784 6.053655 1.657572 7 7 0 4.960972 8.133030 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413928 3.174351 17 6 0 0.426772 8.133840 2.247573 18 6 0 0.414305 9.532613 2.229124 19 6 0 1.242981 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080268 6.424620 12.164967 27 6 0 0.738721 6.893831 13.426704 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770122 9.173888 12.576462 30 6 0 1.111111 8.694464 11.319396 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860728 0.503272 33 1 0 4.821114 5.044698 3.509836 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281965 10.036603 1.560094 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614396 4.611564 9.978872 38 1 0 1.200921 5.356514 12.025067 39 1 0 0.594947 6.199628 14.246747 40 1 0 0.648799 10.238581 12.741187 41 1 0 1.257394 9.383459 10.496437 42 1 0 4.635619 8.596726 4.966889 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715014 8 N 5.306315 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706557 4.766964 4.229280 4.274543 10 N 9.379017 14.720971 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929852 8.457950 7.343725 7.253727 27 C 6.079814 12.110978 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387059 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987843 6.089049 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267090 7.705295 5.243160 5.129185 38 H 4.404768 10.960999 8.844522 7.186478 7.080606 39 H 6.762143 12.963931 10.500012 9.468112 9.353798 40 H 7.178476 11.744761 8.248868 9.080057 9.046615 41 H 4.991981 9.460669 5.975849 6.636865 6.639378 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601789 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911295 3.607674 5.631027 12.997692 17 C 5.287345 4.542553 4.603622 6.676114 13.794626 18 C 5.985901 4.766269 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205516 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482185 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320427 9.368626 8.378148 2.445863 5.401555 26 C 11.311256 10.533168 9.463172 3.728837 4.841880 27 C 12.632739 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231624 3.518079 30 C 10.838352 9.618454 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152599 10.589517 9.435348 4.086544 5.639627 39 H 13.423664 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288985 10.584230 4.868848 3.501103 41 H 10.255159 8.880150 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760317 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009430 8.122218 7.327446 8.305877 27 C 12.802686 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118906 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312683 31 C 14.452294 13.192346 10.997145 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542050 5.707943 6.866740 38 H 11.501795 9.841120 8.166743 7.374747 8.443109 39 H 13.664600 12.114029 10.239140 9.476273 10.435231 40 H 12.512530 11.523824 9.152579 8.458813 9.015588 41 H 10.079263 9.076887 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141979 5.531509 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457412 6.354257 25 C 7.921763 8.924993 9.178727 8.497321 7.470784 26 C 9.045348 10.084800 10.431879 9.819794 8.784988 27 C 10.274674 11.252018 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086747 10.193736 10.677972 10.154983 9.078648 39 H 11.153717 12.155231 12.472557 11.858515 10.868315 40 H 9.988829 10.704913 10.538351 9.652469 8.885885 41 H 7.582830 8.384226 8.311529 7.435875 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063746 11.410330 33 H 4.675926 5.288493 6.624129 7.230804 8.677644 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760518 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799253 14.025712 13.025323 11.694501 33 H 9.529397 10.882532 11.446180 10.754742 9.384783 34 H 9.029300 10.313615 10.695877 9.865569 8.517190 35 H 11.285629 12.318086 12.237847 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554576 7.265400 43 H 7.692819 8.944003 9.302255 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085428 5.297137 3.913835 0.000000 35 H 13.449750 6.248122 7.400137 4.270772 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233193 7.071233 10.193285 38 H 4.586665 12.542889 9.258088 8.942294 11.559319 39 H 2.679547 14.679764 11.596362 11.124738 13.283166 40 H 2.681472 13.369770 11.384308 10.380574 11.221584 41 H 4.602936 10.954601 8.963122 7.968222 9.091449 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491996 10.401387 8.889888 43 H 3.311284 6.023455 7.659252 9.766445 9.016705 41 42 43 41 H 0.000000 42 H 6.527423 0.000000 43 H 6.649698 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859067436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2541 1389. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000104 -0.000000253 2 9 -0.000000659 0.000001295 0.000000275 3 9 0.000000464 0.000000063 0.000000231 4 8 -0.000000643 0.000000090 -0.000000246 5 1 -0.000000718 0.000000328 -0.000000162 6 7 -0.000000996 -0.000000203 -0.000000536 7 7 -0.000000351 -0.000000241 -0.000000252 8 7 -0.000000496 -0.000000280 -0.000000332 9 7 0.000000243 -0.000000120 0.000000053 10 7 0.000001446 -0.000000459 0.000000411 11 6 -0.000000665 -0.000000200 -0.000000371 12 6 -0.000000878 -0.000000270 -0.000000503 13 6 -0.000000251 -0.000000354 -0.000000260 14 6 -0.000000267 0.000000036 -0.000000135 15 6 -0.000000191 0.000000336 0.000000075 16 6 -0.000000462 0.000000697 0.000000099 17 6 -0.000000375 0.000001027 0.000000264 18 6 -0.000000010 0.000000994 0.000000437 19 6 0.000000224 0.000000633 0.000000362 20 6 0.000000150 0.000000365 0.000000220 21 6 0.000000019 -0.000000045 -0.000000017 22 6 -0.000000050 -0.000000086 -0.000000044 23 6 -0.000000276 -0.000000177 -0.000000193 24 6 0.000000123 -0.000000189 -0.000000027 25 6 0.000000402 -0.000000241 0.000000075 26 6 0.000000293 -0.000000310 -0.000000017 27 6 0.000000560 -0.000000394 0.000000078 28 6 0.000000946 -0.000000364 0.000000243 29 6 0.000001058 -0.000000261 0.000000317 30 6 0.000000791 -0.000000234 0.000000232 31 6 0.000001198 -0.000000381 0.000000416 32 1 -0.000000654 -0.000000141 -0.000000342 33 1 -0.000001053 -0.000000316 -0.000000586 34 1 -0.000000757 0.000000699 -0.000000027 35 1 0.000000048 0.000001243 0.000000565 36 1 0.000000311 -0.000000045 0.000000113 37 1 -0.000000433 -0.000000206 -0.000000277 38 1 -0.000000006 -0.000000330 -0.000000143 39 1 0.000000466 -0.000000422 0.000000025 40 1 0.000001351 -0.000000259 0.000000478 41 1 0.000000874 -0.000000170 0.000000309 42 1 0.000000046 -0.000000425 -0.000000164 43 1 -0.000000324 -0.000000577 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000485 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 0.000000009 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 21 22 71 DE= -5.91D-12 DEPred=-4.69D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00316 0.00478 0.00570 0.00846 Eigenvalues --- 0.01205 0.01474 0.01510 0.01617 0.01735 Eigenvalues --- 0.01759 0.01807 0.01951 0.02016 0.02018 Eigenvalues --- 0.02030 0.02058 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02167 0.02250 Eigenvalues --- 0.02285 0.02322 0.02391 0.02423 0.02448 Eigenvalues --- 0.02517 0.04131 0.04680 0.04846 0.05467 Eigenvalues --- 0.05763 0.06424 0.06495 0.07219 0.07561 Eigenvalues --- 0.07829 0.08209 0.09462 0.12148 0.12828 Eigenvalues --- 0.14640 0.15464 0.15805 0.15915 0.15985 Eigenvalues --- 0.15997 0.16005 0.16007 0.16028 0.16107 Eigenvalues --- 0.16235 0.17472 0.19198 0.19832 0.22014 Eigenvalues --- 0.22715 0.22916 0.23024 0.23262 0.23815 Eigenvalues --- 0.23978 0.24094 0.24337 0.24571 0.24943 Eigenvalues --- 0.25084 0.25106 0.25310 0.25753 0.26060 Eigenvalues --- 0.26737 0.28315 0.31196 0.33187 0.33622 Eigenvalues --- 0.34441 0.34724 0.35023 0.35097 0.35300 Eigenvalues --- 0.35388 0.35421 0.35493 0.35576 0.35731 Eigenvalues --- 0.35911 0.35985 0.36322 0.36955 0.38917 Eigenvalues --- 0.39354 0.39800 0.40476 0.41245 0.41927 Eigenvalues --- 0.42506 0.42557 0.44288 0.44792 0.44975 Eigenvalues --- 0.45235 0.45944 0.46116 0.46166 0.48025 Eigenvalues --- 0.48095 0.49763 0.50473 0.50622 0.51009 Eigenvalues --- 0.52459 0.53172 0.53667 0.54801 0.55527 Eigenvalues --- 0.58730 0.64966 1.25764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.18876475D-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= 6.27114418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001089 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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D82 -3.08487 0.00000 0.00000 0.00002 0.00002 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.309821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974032 6 7 0 5.251783 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252198 7.403790 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383979 7.547940 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133846 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463633 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757060 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080287 6.424621 12.164971 27 6 0 0.738742 6.893831 13.426709 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770105 9.173887 12.576459 30 6 0 1.111093 8.694463 11.319392 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503275 33 1 0 4.821108 5.044694 3.509836 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281956 10.036610 1.560090 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200956 5.356516 12.025075 39 1 0 0.594983 6.199629 14.246755 40 1 0 0.648768 10.238578 12.741181 41 1 0 1.257361 9.383457 10.496430 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781458 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038282 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766964 4.229280 4.274544 10 N 9.379017 14.720977 11.618803 11.770279 11.680690 11 C 7.286916 5.605727 4.940634 4.634525 5.252148 12 C 5.562142 5.710924 5.041782 3.065600 3.802653 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637305 4.468328 4.398301 24 C 2.575641 8.621224 6.095162 4.931405 4.900140 25 C 4.010474 9.852701 7.098531 6.394725 6.340079 26 C 4.697688 10.929864 8.457949 7.343725 7.253731 27 C 6.079814 12.110990 9.474138 8.687085 8.590043 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218716 13.638177 10.574955 10.609808 10.524778 32 H 8.337908 5.911564 5.522703 5.652895 6.212155 33 H 4.987842 6.089047 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705295 5.243160 5.129186 38 H 4.404767 10.961016 8.844520 7.186478 7.080612 39 H 6.762142 12.963947 10.500011 9.468112 9.353803 40 H 7.178476 11.744755 8.248871 9.080057 9.046612 41 H 4.991981 9.460659 5.975852 6.636865 6.639374 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691161 12.132025 16 C 4.560271 3.911295 3.607673 5.631029 12.997696 17 C 5.287343 4.542553 4.603621 6.676116 13.794631 18 C 5.985900 4.766269 5.095837 6.925851 13.779613 19 C 5.956204 4.300385 4.657749 6.205518 12.996925 20 C 5.277267 3.567314 3.633363 5.090813 12.186710 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374657 4.264645 3.729321 5.830940 13.220860 35 H 6.818778 5.660301 6.103005 7.856590 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898963 7.664337 3.347441 7.724820 38 H 11.152591 10.589508 9.435339 4.086543 5.639627 39 H 13.423658 12.658918 11.586502 5.835936 3.498547 40 H 12.710142 11.288991 10.584235 4.868849 3.501103 41 H 10.255164 8.880157 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341671 5.808564 5.144367 4.384468 2.812243 19 C 5.166410 5.638764 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334559 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129377 6.765889 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501787 9.841111 8.166732 7.374745 8.443115 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512535 11.523829 9.152584 8.458814 9.015587 41 H 10.079269 9.076893 6.726614 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819801 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735168 11.964354 11.117832 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363743 5.517820 6.418843 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258271 8.873685 7.743910 38 H 9.086758 10.193750 10.677985 10.154991 9.078653 39 H 11.153727 12.155244 12.472570 11.858524 10.868320 40 H 9.988825 10.704909 10.538347 9.652467 8.885885 41 H 7.582824 8.384218 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192561 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882526 11.446178 10.754743 9.384785 34 H 9.029308 10.313622 10.695881 9.865568 8.517188 35 H 11.285641 12.318098 12.237854 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554580 7.265404 43 H 7.692810 8.943995 9.302252 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297137 3.913833 0.000000 35 H 13.449757 6.248121 7.400135 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586666 12.542882 9.258079 8.942305 11.559335 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369775 11.384313 10.380570 11.221579 41 H 4.602936 10.954607 8.963127 7.968216 9.091440 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889896 43 H 3.311284 6.023452 7.659236 9.766433 9.016712 41 42 43 41 H 0.000000 42 H 6.527433 0.000000 43 H 6.649709 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858661328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000015 0.000008 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2722 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000505 -0.000000089 -0.000000265 2 9 -0.000000664 0.000001289 0.000000269 3 9 0.000000448 0.000000042 0.000000217 4 8 -0.000000652 0.000000074 -0.000000263 5 1 -0.000000705 0.000000334 -0.000000160 6 7 -0.000000990 -0.000000224 -0.000000516 7 7 -0.000000350 -0.000000231 -0.000000253 8 7 -0.000000487 -0.000000296 -0.000000358 9 7 0.000000247 -0.000000116 0.000000010 10 7 0.000001428 -0.000000439 0.000000461 11 6 -0.000000678 -0.000000178 -0.000000363 12 6 -0.000000881 -0.000000278 -0.000000498 13 6 -0.000000261 -0.000000348 -0.000000258 14 6 -0.000000264 0.000000042 -0.000000109 15 6 -0.000000169 0.000000366 0.000000100 16 6 -0.000000468 0.000000684 0.000000093 17 6 -0.000000391 0.000000979 0.000000246 18 6 -0.000000007 0.000001019 0.000000428 19 6 0.000000269 0.000000635 0.000000421 20 6 0.000000148 0.000000392 0.000000208 21 6 0.000000010 -0.000000035 -0.000000014 22 6 -0.000000042 -0.000000079 -0.000000050 23 6 -0.000000258 -0.000000184 -0.000000199 24 6 0.000000119 -0.000000195 -0.000000006 25 6 0.000000397 -0.000000235 0.000000071 26 6 0.000000281 -0.000000321 0.000000018 27 6 0.000000534 -0.000000285 0.000000107 28 6 0.000000929 -0.000000338 0.000000295 29 6 0.000001052 -0.000000324 0.000000407 30 6 0.000000787 -0.000000203 0.000000265 31 6 0.000001263 -0.000000465 0.000000201 32 1 -0.000000654 -0.000000140 -0.000000347 33 1 -0.000001051 -0.000000307 -0.000000590 34 1 -0.000000759 0.000000695 -0.000000024 35 1 0.000000030 0.000001247 0.000000556 36 1 0.000000311 -0.000000058 0.000000111 37 1 -0.000000436 -0.000000216 -0.000000269 38 1 -0.000000016 -0.000000339 -0.000000151 39 1 0.000000461 -0.000000422 0.000000000 40 1 0.000001367 -0.000000280 0.000000464 41 1 0.000000888 -0.000000169 0.000000301 42 1 0.000000048 -0.000000429 -0.000000167 43 1 -0.000000328 -0.000000574 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000486 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 0.000000017 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 21 22 72 Trust test= 0.00D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00327 0.00479 0.00568 0.00850 Eigenvalues --- 0.01208 0.01473 0.01509 0.01618 0.01735 Eigenvalues --- 0.01760 0.01805 0.01952 0.02017 0.02019 Eigenvalues --- 0.02033 0.02062 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02167 0.02249 Eigenvalues --- 0.02274 0.02322 0.02393 0.02424 0.02448 Eigenvalues --- 0.02517 0.04133 0.04681 0.04847 0.05469 Eigenvalues --- 0.05762 0.06424 0.06512 0.07241 0.07583 Eigenvalues --- 0.07840 0.08209 0.09464 0.12169 0.12844 Eigenvalues --- 0.14689 0.15479 0.15814 0.15915 0.15985 Eigenvalues --- 0.15997 0.16005 0.16006 0.16029 0.16106 Eigenvalues --- 0.16239 0.17468 0.19290 0.19857 0.22014 Eigenvalues --- 0.22717 0.22922 0.23027 0.23259 0.23814 Eigenvalues --- 0.23978 0.24098 0.24343 0.24568 0.24944 Eigenvalues --- 0.25083 0.25108 0.25322 0.25752 0.26055 Eigenvalues --- 0.26754 0.28317 0.31199 0.33195 0.33634 Eigenvalues --- 0.34442 0.34727 0.35023 0.35108 0.35300 Eigenvalues --- 0.35388 0.35421 0.35496 0.35576 0.35733 Eigenvalues --- 0.35910 0.35984 0.36326 0.36954 0.38949 Eigenvalues --- 0.39358 0.39802 0.40527 0.41209 0.41927 Eigenvalues --- 0.42518 0.42622 0.44287 0.44781 0.44980 Eigenvalues --- 0.45232 0.45949 0.46118 0.46169 0.48051 Eigenvalues --- 0.48130 0.49790 0.50476 0.50628 0.51013 Eigenvalues --- 0.52458 0.53202 0.53671 0.54823 0.55526 Eigenvalues --- 0.58745 0.65005 1.25777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.69820457D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.54412273D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005412 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32129 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84589 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00001 -0.00001 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 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0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00009 -0.00009 -3.09450 D80 0.04738 -0.00000 0.00000 -0.00008 -0.00008 0.04730 D81 0.05654 -0.00000 0.00000 -0.00009 -0.00009 0.05645 D82 -3.08485 -0.00000 0.00000 -0.00009 -0.00009 -3.08494 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.984941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178126 5.331331 7.730138 2 9 0 -0.352830 7.444769 1.377621 3 9 0 2.907605 10.175720 4.807863 4 8 0 2.678605 5.922071 5.014926 5 1 0 1.729893 5.728155 4.974041 6 7 0 5.251787 6.053675 1.657564 7 7 0 4.960965 8.133048 2.522912 8 7 0 4.759211 7.181697 3.479117 9 7 0 1.858175 7.717753 8.755144 10 7 0 -0.058500 9.158453 15.995526 11 6 0 5.252189 7.403814 1.456848 12 6 0 4.934372 5.954334 2.939264 13 6 0 4.383985 7.547958 4.830519 14 6 0 2.867216 7.325247 5.116055 15 6 0 1.980873 8.110974 4.082107 16 6 0 1.171940 7.413910 3.174359 17 6 0 0.426761 8.133815 2.247583 18 6 0 0.414282 9.532588 2.229132 19 6 0 1.242955 10.213551 3.107060 20 6 0 2.014218 9.506320 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175597 7.115835 7.593918 23 6 0 1.757085 5.490073 9.365805 24 6 0 1.630341 6.838444 9.745695 25 6 0 1.269886 7.315618 11.094898 26 6 0 1.080192 6.424615 12.164950 27 6 0 0.738641 6.893828 13.426685 28 6 0 0.581020 8.273692 13.639507 29 6 0 0.770194 9.173896 12.576476 30 6 0 1.111186 8.694470 11.319411 31 6 0 0.228216 8.761950 14.939578 32 1 0 5.478900 7.860749 0.503263 33 1 0 4.821131 5.044715 3.509829 34 1 0 1.144103 6.332369 3.136372 35 1 0 -0.281996 10.036571 1.560106 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614425 4.611562 9.978878 38 1 0 1.200781 5.356504 12.025038 39 1 0 0.594806 6.199622 14.246714 40 1 0 0.648929 10.238594 12.741212 41 1 0 1.257528 9.383467 10.496465 42 1 0 4.635615 8.596742 4.966883 43 1 0 4.951824 6.938791 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820364 4.496524 4.603852 0.969190 0.000000 6 N 6.844365 5.781457 5.693050 4.232076 4.848579 7 N 6.535213 5.479218 3.689146 4.038282 4.715016 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616871 7.706550 4.766963 4.229280 4.274541 10 N 9.379019 14.720954 11.618796 11.770279 11.680686 11 C 7.286921 5.605729 4.940632 4.634525 5.252147 12 C 5.562148 5.710922 5.041779 3.065599 3.802651 13 C 4.264626 5.862642 3.014191 2.363437 3.221256 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872275 19 C 6.788480 3.633682 2.380172 4.910992 4.882776 20 C 5.606725 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699340 22 C 1.789697 6.718891 4.202480 2.886051 2.998011 23 C 1.696432 8.490210 6.637305 4.468329 4.398297 24 C 2.575641 8.621210 6.095162 4.931406 4.900136 25 C 4.010475 9.852684 7.098530 6.394726 6.340075 26 C 4.697689 10.929809 8.457952 7.343726 7.253712 27 C 6.079816 12.110937 9.474139 8.687085 8.590027 28 C 6.791824 12.325301 9.328914 9.182231 9.104393 29 C 6.343072 11.387072 8.119330 8.449463 8.401855 30 C 5.033085 10.126415 6.915308 7.063251 7.031753 31 C 8.218718 13.638155 10.574948 10.609808 10.524775 32 H 8.337912 5.911567 5.522701 5.652896 6.212155 33 H 4.987848 6.089043 5.627938 2.761430 3.488089 34 H 4.813934 2.563484 4.546995 2.460083 2.021200 35 H 8.140073 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705295 5.243160 5.129182 38 H 4.404770 10.960933 8.844530 7.186480 7.080582 39 H 6.762144 12.963872 10.500015 9.468113 9.353779 40 H 7.178477 11.744794 8.248855 9.080057 9.046629 41 H 4.991981 9.460715 5.975836 6.636866 6.639398 42 H 4.933329 6.252554 2.346163 3.314522 4.083144 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627082 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414173 15 C 4.561772 3.363410 2.991039 4.691157 12.132015 16 C 4.560269 3.911298 3.607674 5.631022 12.997682 17 C 5.287342 4.542556 4.603621 6.676107 13.794611 18 C 5.985898 4.766272 5.095838 6.925842 13.779590 19 C 5.956202 4.300386 4.657749 6.205510 12.996906 20 C 5.277264 3.567314 3.633362 5.090809 12.186697 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004708 6.821103 2.312073 7.791441 24 C 8.896549 8.058390 7.012677 1.343980 6.877137 25 C 10.320432 9.368629 8.378153 2.445863 5.401555 26 C 11.311276 10.533188 9.463194 3.728838 4.841880 27 C 12.632757 11.758229 10.733217 4.873961 3.516092 28 C 13.050345 11.949158 11.040075 5.079093 2.596654 29 C 12.208320 10.941667 10.131290 4.231622 3.518079 30 C 10.838342 9.618440 8.778768 2.843841 4.842468 31 C 14.456242 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022349 34 H 4.374656 4.264647 3.729322 5.830933 13.220848 35 H 6.818777 5.660304 6.103006 7.856579 14.463831 36 H 6.325782 4.810591 4.210312 2.560215 9.754402 37 H 9.195345 8.898968 7.664343 3.347441 7.724827 38 H 11.152633 10.589551 9.435386 4.086547 5.639626 39 H 13.423691 12.658950 11.586539 5.835937 3.498547 40 H 12.710118 11.288961 10.584207 4.868845 3.501103 41 H 10.255135 8.880121 8.145720 2.483461 5.658819 42 H 4.218821 2.508757 2.056958 4.778883 11.999217 43 H 3.990681 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300144 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427005 4.042465 3.616361 2.579148 1.401527 17 C 4.943979 5.054416 4.761766 3.851978 2.404427 18 C 5.341671 5.808563 5.144367 4.384468 2.812243 19 C 5.166409 5.638763 4.465621 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563718 2.581085 3.655275 23 C 8.856058 7.184087 5.630658 4.760318 5.902259 24 C 9.063245 7.617464 5.678461 4.816680 5.815361 25 C 10.428736 9.044110 6.999575 6.188548 7.093471 26 C 11.533770 10.009452 8.122242 7.327450 8.305864 27 C 12.802703 11.334584 9.360047 8.589734 9.505036 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118894 10.980974 8.700747 7.966987 8.645799 30 C 10.774222 9.609992 7.357406 6.590906 7.312687 31 C 14.452296 13.192351 10.997148 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405668 4.218591 34 H 4.565652 3.814171 3.852873 2.806077 2.181292 35 H 6.129379 6.765888 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542055 5.707944 6.866737 38 H 11.501827 9.841157 8.166784 7.374754 8.443092 39 H 13.664625 12.114059 10.239171 9.476277 10.435213 40 H 12.512508 11.523805 9.152553 8.458807 9.015594 41 H 10.079238 9.076862 6.726573 5.981320 6.579245 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714187 24 C 6.612394 7.703783 8.076876 7.457405 6.354253 25 C 7.921755 8.924982 9.178716 8.497311 7.470778 26 C 9.045322 10.084766 10.431845 9.819771 8.784976 27 C 10.274649 11.251984 11.508842 10.852168 9.873009 28 C 10.517021 11.393827 11.480821 10.730034 9.831525 29 C 9.573858 10.386806 10.359674 9.538040 8.681082 30 C 8.245326 9.114869 9.155396 8.352705 7.427916 31 C 11.879740 12.709080 12.735146 11.964335 11.117820 32 H 5.087663 5.351760 5.605714 5.500788 5.184516 33 H 4.363740 5.517817 6.418841 6.299400 5.293073 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086709 10.193684 10.677922 10.154950 9.078633 39 H 11.153683 12.155184 12.472511 11.858483 10.868299 40 H 9.988847 10.704938 10.538374 9.652480 8.885887 41 H 7.582858 8.384263 8.311564 7.435897 6.550054 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482924 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237050 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751003 3.027667 2.515296 1.405304 27 C 7.247258 6.011264 4.415711 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125733 4.183820 3.808138 2.488159 1.405995 31 C 8.826657 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900336 10.063749 11.410333 33 H 4.675925 5.288495 6.624136 7.230811 8.677651 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139843 9.260531 8.993827 10.036144 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229899 4.866244 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067310 4.662575 3.411029 40 H 6.974075 6.211036 5.930415 4.636519 3.411703 41 H 4.497026 3.796022 4.084907 2.679513 2.152736 42 H 2.706201 3.891797 6.106377 5.912725 7.107882 43 H 2.760519 3.459564 5.192573 5.362196 6.677267 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796730 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432847 2.459206 3.726902 32 H 12.546157 13.799268 14.025714 13.025311 11.694489 33 H 9.529421 10.882554 11.446188 10.754734 9.384774 34 H 9.029275 10.313591 10.695870 9.865578 8.517202 35 H 11.285588 12.318045 12.237829 11.100077 9.949183 36 H 6.272666 7.347524 7.338253 6.240997 4.938397 37 H 2.889892 4.226477 5.280088 5.317437 4.326710 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149306 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316931 9.468609 9.579066 8.554559 7.265381 43 H 7.692857 8.944036 9.302264 8.487174 7.160032 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085420 5.297139 3.913830 0.000000 35 H 13.449731 6.248123 7.400133 4.270771 0.000000 36 H 8.658568 6.852048 5.458622 4.524223 5.861568 37 H 6.614820 10.736790 7.233200 7.071228 10.193275 38 H 4.586665 12.542920 9.258128 8.942253 11.559259 39 H 2.679547 14.679787 11.596393 11.124704 13.283109 40 H 2.681472 13.369748 11.384291 10.380594 11.221612 41 H 4.602936 10.954576 8.963098 7.968252 9.091491 42 H 10.904454 4.601816 3.843738 4.546296 6.153222 43 H 10.678940 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628513 2.216486 0.000000 39 H 8.348208 4.666475 2.452326 0.000000 40 H 6.562808 6.342410 4.965103 4.310772 0.000000 41 H 4.130458 4.813144 4.307689 4.963913 2.478007 42 H 2.690881 7.080208 8.492042 10.401422 8.889856 43 H 3.311284 6.023463 7.659313 9.766493 9.016672 41 42 43 41 H 0.000000 42 H 6.527380 0.000000 43 H 6.649652 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860419152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000077 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 1384. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000489 -0.000000106 -0.000000227 2 9 -0.000000652 0.000001297 0.000000280 3 9 0.000000541 0.000000116 0.000000289 4 8 -0.000000686 0.000000114 -0.000000221 5 1 -0.000000671 0.000000338 -0.000000163 6 7 -0.000000982 -0.000000193 -0.000000507 7 7 -0.000000366 -0.000000294 -0.000000266 8 7 -0.000000514 -0.000000269 -0.000000276 9 7 0.000000247 -0.000000160 0.000000059 10 7 0.000001446 -0.000000455 0.000000419 11 6 -0.000000651 -0.000000165 -0.000000431 12 6 -0.000000881 -0.000000276 -0.000000519 13 6 -0.000000239 -0.000000370 -0.000000264 14 6 -0.000000205 -0.000000023 -0.000000099 15 6 -0.000000200 0.000000349 0.000000101 16 6 -0.000000489 0.000000710 0.000000063 17 6 -0.000000391 0.000000961 0.000000238 18 6 -0.000000018 0.000000984 0.000000420 19 6 0.000000256 0.000000743 0.000000382 20 6 0.000000049 0.000000285 0.000000156 21 6 -0.000000008 -0.000000079 -0.000000009 22 6 -0.000000069 -0.000000041 -0.000000056 23 6 -0.000000294 -0.000000151 -0.000000181 24 6 0.000000115 -0.000000191 -0.000000079 25 6 0.000000410 -0.000000255 0.000000097 26 6 0.000000290 -0.000000331 -0.000000055 27 6 0.000000573 -0.000000431 0.000000088 28 6 0.000000946 -0.000000360 0.000000252 29 6 0.000001053 -0.000000227 0.000000278 30 6 0.000000804 -0.000000243 0.000000214 31 6 0.000001178 -0.000000367 0.000000455 32 1 -0.000000651 -0.000000140 -0.000000343 33 1 -0.000001056 -0.000000305 -0.000000581 34 1 -0.000000749 0.000000711 -0.000000014 35 1 0.000000041 0.000001235 0.000000563 36 1 0.000000330 -0.000000052 0.000000095 37 1 -0.000000428 -0.000000184 -0.000000284 38 1 0.000000011 -0.000000313 -0.000000144 39 1 0.000000468 -0.000000420 0.000000028 40 1 0.000001345 -0.000000259 0.000000477 41 1 0.000000866 -0.000000175 0.000000308 42 1 0.000000051 -0.000000438 -0.000000156 43 1 -0.000000330 -0.000000571 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000022 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 21 22 73 DE= 1.77D-11 DEPred=-8.98D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00324 0.00473 0.00569 0.00844 Eigenvalues --- 0.01202 0.01473 0.01510 0.01618 0.01735 Eigenvalues --- 0.01759 0.01808 0.01952 0.02017 0.02018 Eigenvalues --- 0.02026 0.02057 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02167 0.02250 Eigenvalues --- 0.02287 0.02322 0.02393 0.02423 0.02448 Eigenvalues --- 0.02517 0.04128 0.04675 0.04845 0.05468 Eigenvalues --- 0.05768 0.06421 0.06482 0.07217 0.07559 Eigenvalues --- 0.07836 0.08209 0.09460 0.12151 0.12827 Eigenvalues --- 0.14636 0.15447 0.15801 0.15913 0.15985 Eigenvalues --- 0.15997 0.16005 0.16006 0.16027 0.16107 Eigenvalues --- 0.16233 0.17474 0.19189 0.19815 0.22012 Eigenvalues --- 0.22717 0.22915 0.23021 0.23263 0.23817 Eigenvalues --- 0.23980 0.24097 0.24332 0.24568 0.24941 Eigenvalues --- 0.25083 0.25107 0.25305 0.25753 0.26066 Eigenvalues --- 0.26737 0.28322 0.31182 0.33185 0.33644 Eigenvalues --- 0.34441 0.34726 0.35022 0.35095 0.35299 Eigenvalues --- 0.35388 0.35422 0.35494 0.35576 0.35731 Eigenvalues --- 0.35913 0.35987 0.36313 0.36953 0.38907 Eigenvalues --- 0.39352 0.39806 0.40487 0.41249 0.41927 Eigenvalues --- 0.42504 0.42579 0.44294 0.44792 0.44980 Eigenvalues --- 0.45226 0.45948 0.46121 0.46170 0.48009 Eigenvalues --- 0.48088 0.49778 0.50479 0.50612 0.51015 Eigenvalues --- 0.52450 0.53187 0.53679 0.54822 0.55531 Eigenvalues --- 0.58724 0.64965 1.25772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.74655434D-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= 6.19040006D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004267 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 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-0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 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0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09450 0.00000 0.00000 0.00007 0.00007 -3.09443 D80 0.04730 0.00000 0.00000 0.00007 0.00007 0.04736 D81 0.05645 0.00000 0.00000 0.00007 0.00007 0.05652 D82 -3.08494 0.00000 0.00000 0.00007 0.00007 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-6.547947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178100 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377606 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014924 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251783 6.053658 1.657570 7 7 0 4.960972 8.133032 2.522919 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058487 9.158446 15.995533 11 6 0 5.252196 7.403797 1.456855 12 6 0 4.934363 5.954318 2.939270 13 6 0 4.383981 7.547943 4.830524 14 6 0 2.867208 7.325245 5.116054 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426772 8.133839 2.247573 18 6 0 0.414306 9.532612 2.229124 19 6 0 1.242981 10.213567 3.107056 20 6 0 2.014233 9.506327 3.991425 21 6 0 2.512152 7.838986 6.463633 22 6 0 2.175584 7.115836 7.593916 23 6 0 1.757064 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080267 6.424620 12.164967 27 6 0 0.738720 6.893831 13.426704 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770123 9.173889 12.576462 30 6 0 1.111112 8.694465 11.319396 31 6 0 0.228225 8.761945 14.939584 32 1 0 5.478913 7.860732 0.503272 33 1 0 4.821114 5.044699 3.509833 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281965 10.036602 1.560094 36 1 0 2.512610 8.915722 6.589207 37 1 0 1.614393 4.611565 9.978873 38 1 0 1.200919 5.356514 12.025067 39 1 0 0.594946 6.199628 14.246747 40 1 0 0.648801 10.238582 12.741187 41 1 0 1.257396 9.383459 10.496437 42 1 0 4.635619 8.596725 4.966891 43 1 0 4.951812 6.938770 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781457 5.693051 4.232078 4.848581 7 N 6.535211 5.479215 3.689146 4.038282 4.715015 8 N 5.306317 5.533394 3.762736 2.876507 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274544 10 N 9.379017 14.720971 11.618801 11.770279 11.680690 11 C 7.286919 5.605727 4.940632 4.634526 5.252148 12 C 5.562146 5.710923 5.041780 3.065601 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872275 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699341 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490219 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394725 6.340078 26 C 4.697688 10.929851 8.457949 7.343725 7.253727 27 C 6.079814 12.110977 9.474138 8.687084 8.590040 28 C 6.791823 12.325316 9.328918 9.182231 9.104396 29 C 6.343071 11.387059 8.119338 8.449462 8.401849 30 C 5.033084 10.126398 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524778 32 H 8.337910 5.911564 5.522701 5.652896 6.212155 33 H 4.987847 6.089046 5.627940 2.761433 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427481 9.267089 7.705295 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080606 39 H 6.762143 12.963930 10.500011 9.468112 9.353798 40 H 7.178476 11.744762 8.248867 9.080057 9.046616 41 H 4.991981 9.460670 5.975849 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974272 6.044816 0.000000 10 N 15.601790 14.413805 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363408 2.991039 4.691160 12.132023 16 C 4.560270 3.911295 3.607673 5.631027 12.997693 17 C 5.287342 4.542553 4.603621 6.676114 13.794626 18 C 5.985899 4.766269 5.095837 6.925848 13.779606 19 C 5.956202 4.300384 4.657748 6.205515 12.996920 20 C 5.277265 3.567312 3.633362 5.090812 12.186706 21 C 5.813021 4.648915 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482188 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058386 7.012672 1.343980 6.877137 25 C 10.320429 9.368625 8.378148 2.445863 5.401555 26 C 11.311258 10.533168 9.463173 3.728837 4.841880 27 C 12.632740 11.758212 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208330 10.941679 10.131302 4.231625 3.518079 30 C 10.838353 9.618453 8.778781 2.843844 4.842468 31 C 14.456239 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590718 14.022344 34 H 4.374657 4.264645 3.729321 5.830938 13.220857 35 H 6.818776 5.660300 6.103005 7.856586 14.463851 36 H 6.325782 4.810590 4.210312 2.560215 9.754406 37 H 9.195342 8.898965 7.664340 3.347441 7.724821 38 H 11.152601 10.589517 9.435349 4.086544 5.639627 39 H 13.423666 12.658925 11.586511 5.835936 3.498547 40 H 12.710137 11.288984 10.584230 4.868848 3.501103 41 H 10.255159 8.880149 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531238 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761766 3.851978 2.404427 18 C 5.341669 5.808564 5.144367 4.384468 2.812243 19 C 5.166408 5.638763 4.465621 3.875124 2.432298 20 C 4.618341 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534051 3.563716 2.581085 3.655277 23 C 8.856054 7.184084 5.630653 4.760318 5.902262 24 C 9.063241 7.617460 5.678455 4.816679 5.815365 25 C 10.428733 9.044105 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360026 8.589731 9.505049 28 C 13.076453 11.782452 9.622236 8.875556 9.660749 29 C 12.118905 10.980984 8.700760 7.966991 8.645798 30 C 10.774233 9.610004 7.357421 6.590910 7.312683 31 C 14.452294 13.192348 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542051 5.707944 6.866739 38 H 11.501796 9.841122 8.166743 7.374747 8.443109 39 H 13.664601 12.114031 10.239140 9.476273 10.435230 40 H 12.512529 11.523825 9.152578 8.458813 9.015588 41 H 10.079263 9.076887 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714189 24 C 6.612400 7.703791 8.076884 7.457411 6.354256 25 C 7.921763 8.924992 9.178727 8.497320 7.470783 26 C 9.045347 10.084800 10.431879 9.819793 8.784988 27 C 10.274673 11.252017 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538038 8.681083 30 C 8.245316 9.114856 9.155385 8.352699 7.427914 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087662 5.351757 5.605711 5.500786 5.184515 33 H 4.363743 5.517819 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873682 7.743908 38 H 9.086746 10.193735 10.677971 10.154982 9.078648 39 H 11.153716 12.155230 12.472557 11.858514 10.868315 40 H 9.988829 10.704914 10.538351 9.652469 8.885885 41 H 7.582830 8.384226 8.311529 7.435875 6.550045 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063746 11.410330 33 H 4.675926 5.288495 6.624132 7.230807 8.677646 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866240 2.720079 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706200 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459560 5.192565 5.362188 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025321 11.694500 33 H 9.529400 10.882534 11.446183 10.754744 9.384785 34 H 9.029300 10.313615 10.695878 9.865570 8.517190 35 H 11.285628 12.318085 12.237847 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579061 8.554575 7.265399 43 H 7.692821 8.944005 9.302256 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085429 5.297138 3.913833 0.000000 35 H 13.449750 6.248120 7.400135 4.270771 0.000000 36 H 8.658571 6.852048 5.458623 4.524223 5.861569 37 H 6.614814 10.736788 7.233197 7.071233 10.193283 38 H 4.586665 12.542890 9.258091 8.942293 11.559317 39 H 2.679547 14.679765 11.596365 11.124738 13.283165 40 H 2.681472 13.369768 11.384310 10.380574 11.221584 41 H 4.602936 10.954600 8.963123 7.968223 9.091449 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690880 7.080203 8.491996 10.401387 8.889887 43 H 3.311284 6.023456 7.659253 9.766447 9.016706 41 42 43 41 H 0.000000 42 H 6.527422 0.000000 43 H 6.649698 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859332828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000061 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2871 1384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000536 -0.000000128 -0.000000229 2 9 -0.000000653 0.000001294 0.000000273 3 9 0.000000442 0.000000032 0.000000219 4 8 -0.000000636 0.000000035 -0.000000292 5 1 -0.000000712 0.000000343 -0.000000157 6 7 -0.000000981 -0.000000233 -0.000000498 7 7 -0.000000329 -0.000000209 -0.000000265 8 7 -0.000000493 -0.000000306 -0.000000354 9 7 0.000000224 -0.000000182 0.000000074 10 7 0.000001435 -0.000000453 0.000000420 11 6 -0.000000699 -0.000000176 -0.000000350 12 6 -0.000000878 -0.000000290 -0.000000529 13 6 -0.000000267 -0.000000341 -0.000000270 14 6 -0.000000273 0.000000062 -0.000000133 15 6 -0.000000131 0.000000331 0.000000138 16 6 -0.000000480 0.000000695 0.000000069 17 6 -0.000000414 0.000000939 0.000000232 18 6 -0.000000026 0.000000974 0.000000408 19 6 0.000000291 0.000000737 0.000000452 20 6 0.000000166 0.000000390 0.000000205 21 6 0.000000010 -0.000000030 -0.000000010 22 6 -0.000000036 -0.000000048 -0.000000014 23 6 -0.000000234 -0.000000122 -0.000000206 24 6 0.000000127 -0.000000201 -0.000000015 25 6 0.000000391 -0.000000251 0.000000059 26 6 0.000000301 -0.000000294 -0.000000059 27 6 0.000000548 -0.000000413 0.000000073 28 6 0.000000945 -0.000000365 0.000000225 29 6 0.000001076 -0.000000245 0.000000298 30 6 0.000000795 -0.000000267 0.000000240 31 6 0.000001207 -0.000000380 0.000000434 32 1 -0.000000654 -0.000000142 -0.000000343 33 1 -0.000001056 -0.000000308 -0.000000583 34 1 -0.000000758 0.000000686 -0.000000013 35 1 0.000000021 0.000001254 0.000000546 36 1 0.000000304 -0.000000041 0.000000108 37 1 -0.000000432 -0.000000186 -0.000000302 38 1 -0.000000022 -0.000000314 -0.000000130 39 1 0.000000460 -0.000000422 0.000000031 40 1 0.000001356 -0.000000262 0.000000484 41 1 0.000000880 -0.000000168 0.000000315 42 1 0.000000052 -0.000000419 -0.000000169 43 1 -0.000000331 -0.000000577 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 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 21 22 74 DE= -1.36D-12 DEPred=-6.55D-12 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00328 0.00478 0.00567 0.00848 Eigenvalues --- 0.01205 0.01473 0.01510 0.01619 0.01736 Eigenvalues --- 0.01760 0.01807 0.01952 0.02017 0.02019 Eigenvalues --- 0.02031 0.02062 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02168 0.02249 Eigenvalues --- 0.02277 0.02321 0.02395 0.02424 0.02448 Eigenvalues --- 0.02518 0.04130 0.04681 0.04849 0.05469 Eigenvalues --- 0.05765 0.06423 0.06507 0.07241 0.07575 Eigenvalues --- 0.07844 0.08209 0.09462 0.12209 0.12861 Eigenvalues --- 0.14672 0.15478 0.15808 0.15916 0.15985 Eigenvalues --- 0.15997 0.16005 0.16007 0.16028 0.16106 Eigenvalues --- 0.16240 0.17476 0.19270 0.19855 0.22013 Eigenvalues --- 0.22722 0.22930 0.23026 0.23257 0.23815 Eigenvalues --- 0.23981 0.24103 0.24338 0.24563 0.24942 Eigenvalues --- 0.25083 0.25107 0.25325 0.25752 0.26058 Eigenvalues --- 0.26751 0.28328 0.31198 0.33192 0.33663 Eigenvalues --- 0.34442 0.34724 0.35022 0.35094 0.35301 Eigenvalues --- 0.35388 0.35423 0.35493 0.35576 0.35725 Eigenvalues --- 0.35916 0.35988 0.36317 0.36953 0.38942 Eigenvalues --- 0.39362 0.39802 0.40467 0.41272 0.41929 Eigenvalues --- 0.42520 0.42606 0.44292 0.44788 0.44985 Eigenvalues --- 0.45216 0.45956 0.46124 0.46172 0.48046 Eigenvalues --- 0.48066 0.49833 0.50479 0.50617 0.51009 Eigenvalues --- 0.52455 0.53186 0.53684 0.54823 0.55522 Eigenvalues --- 0.58744 0.65023 1.25767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.15822710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.61994674D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32129 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 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-3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09449 D80 0.04736 -0.00000 0.00000 -0.00006 -0.00006 0.04731 D81 0.05652 -0.00000 0.00000 -0.00006 -0.00006 0.05646 D82 -3.08487 -0.00000 0.00000 -0.00006 -0.00006 -3.08493 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.262522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178122 5.331332 7.730137 2 9 0 -0.352829 7.444774 1.377618 3 9 0 2.907607 10.175720 4.807863 4 8 0 2.678602 5.922071 5.014926 5 1 0 1.729890 5.728157 4.974039 6 7 0 5.251787 6.053672 1.657565 7 7 0 4.960966 8.133045 2.522912 8 7 0 4.759211 7.181694 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252191 7.403811 1.456849 12 6 0 4.934371 5.954331 2.939266 13 6 0 4.383985 7.547956 4.830520 14 6 0 2.867215 7.325247 5.116054 15 6 0 1.980874 8.110975 4.082107 16 6 0 1.171940 7.413913 3.174357 17 6 0 0.426762 8.133819 2.247581 18 6 0 0.414285 9.532592 2.229131 19 6 0 1.242959 10.213554 3.107060 20 6 0 2.014220 9.506321 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175595 7.115835 7.593918 23 6 0 1.757082 5.490074 9.365804 24 6 0 1.630340 6.838444 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080203 6.424616 12.164952 27 6 0 0.738653 6.893828 13.426687 28 6 0 0.581021 8.273692 13.639507 29 6 0 0.770184 9.173895 12.576474 30 6 0 1.111175 8.694469 11.319409 31 6 0 0.228217 8.761949 14.939579 32 1 0 5.478903 7.860746 0.503265 33 1 0 4.821130 5.044712 3.509830 34 1 0 1.144101 6.332371 3.136371 35 1 0 -0.281992 10.036576 1.560104 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614420 4.611563 9.978877 38 1 0 1.200802 5.356505 12.025042 39 1 0 0.594827 6.199623 14.246719 40 1 0 0.648910 10.238592 12.741208 41 1 0 1.257508 9.383466 10.496461 42 1 0 4.635615 8.596739 4.966884 43 1 0 4.951822 6.938788 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844364 5.781458 5.693051 4.232076 4.848580 7 N 6.535213 5.479218 3.689146 4.038282 4.715015 8 N 5.306319 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379019 14.720957 11.618797 11.770279 11.680687 11 C 7.286920 5.605729 4.940632 4.634525 5.252147 12 C 5.562147 5.710923 5.041780 3.065599 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398297 24 C 2.575641 8.621211 6.095162 4.931406 4.900137 25 C 4.010475 9.852685 7.098530 6.394726 6.340075 26 C 4.697689 10.929816 8.457951 7.343725 7.253714 27 C 6.079815 12.110943 9.474138 8.687085 8.590029 28 C 6.791824 12.325303 9.328915 9.182231 9.104393 29 C 6.343072 11.387070 8.119331 8.449463 8.401854 30 C 5.033084 10.126413 6.915309 7.063251 7.031751 31 C 8.218718 13.638158 10.574949 10.609808 10.524775 32 H 8.337912 5.911566 5.522702 5.652896 6.212154 33 H 4.987848 6.089045 5.627939 2.761430 3.488090 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140073 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404770 10.960942 8.844528 7.186479 7.080586 39 H 6.762144 12.963880 10.500014 9.468112 9.353782 40 H 7.178477 11.744789 8.248856 9.080057 9.046627 41 H 4.991981 9.460709 5.975838 6.636866 6.639396 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796736 11.414174 15 C 4.561773 3.363410 2.991039 4.691157 12.132017 16 C 4.560270 3.911297 3.607674 5.631023 12.997684 17 C 5.287343 4.542556 4.603622 6.676108 13.794614 18 C 5.985900 4.766271 5.095838 6.925843 13.779592 19 C 5.956203 4.300386 4.657749 6.205511 12.996908 20 C 5.277265 3.567314 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311273 10.533185 9.463190 3.728838 4.841880 27 C 12.632754 11.758226 10.733214 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596655 29 C 12.208322 10.941669 10.131292 4.231622 3.518079 30 C 10.838344 9.618442 8.778770 2.843841 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374657 4.264647 3.729322 5.830934 13.220850 35 H 6.818778 5.660304 6.103006 7.856580 14.463834 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664342 3.347441 7.724826 38 H 11.152627 10.589545 9.435380 4.086547 5.639626 39 H 13.423687 12.658947 11.586534 5.835937 3.498547 40 H 12.710121 11.288965 10.584210 4.868845 3.501103 41 H 10.255139 8.880126 8.145724 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990681 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300144 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427006 4.042466 3.616361 2.579148 1.401527 17 C 4.943979 5.054417 4.761766 3.851978 2.404427 18 C 5.341672 5.808564 5.144367 4.384468 2.812243 19 C 5.166410 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856057 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678460 4.816680 5.815362 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533767 10.009449 8.122239 7.327449 8.305866 27 C 12.802700 11.334580 9.360044 8.589733 9.505038 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118896 10.980975 8.700749 7.966988 8.645799 30 C 10.774223 9.609993 7.357408 6.590907 7.312686 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405668 4.218592 34 H 4.565651 3.814172 3.852873 2.806077 2.181292 35 H 6.129379 6.765889 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501822 9.841151 8.166777 7.374753 8.443094 39 H 13.664621 12.114054 10.239166 9.476276 10.435216 40 H 12.512512 11.523808 9.152557 8.458808 9.015593 41 H 10.079242 9.076866 6.726578 5.981321 6.579243 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703784 8.076877 7.457406 6.354253 25 C 7.921756 8.924983 9.178717 8.497313 7.470779 26 C 9.045326 10.084771 10.431850 9.819774 8.784977 27 C 10.274653 11.251989 11.508847 10.852171 9.873011 28 C 10.517023 11.393829 11.480824 10.730036 9.831526 29 C 9.573857 10.386805 10.359673 9.538040 8.681082 30 C 8.245325 9.114867 9.155395 8.352704 7.427915 31 C 11.879742 12.709082 12.735148 11.964338 11.117822 32 H 5.087663 5.351760 5.605714 5.500789 5.184516 33 H 4.363741 5.517818 6.418842 6.299401 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743905 38 H 9.086714 10.193691 10.677929 10.154955 9.078635 39 H 11.153688 12.155191 12.472517 11.858487 10.868301 40 H 9.988844 10.704935 10.538370 9.652478 8.885887 41 H 7.582854 8.384258 8.311559 7.435894 6.550053 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900335 10.063749 11.410333 33 H 4.675925 5.288495 6.624135 7.230810 8.677650 34 H 3.900275 4.641931 6.315936 6.646480 8.020022 35 H 6.056507 7.139844 9.260532 8.993828 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855834 3.503474 1.080737 2.239114 2.945527 38 H 6.229897 4.866243 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067309 4.662575 3.411030 40 H 6.974076 6.211036 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912725 7.107881 43 H 2.760519 3.459563 5.192571 5.362195 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546154 13.799266 14.025713 13.025313 11.694490 33 H 9.529417 10.882550 11.446186 10.754735 9.384775 34 H 9.029278 10.313594 10.695871 9.865577 8.517200 35 H 11.285594 12.318051 12.237832 11.100076 9.949180 36 H 6.272666 7.347524 7.338254 6.240998 4.938398 37 H 2.889892 4.226476 5.280087 5.317436 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316926 9.468606 9.579065 8.554562 7.265384 43 H 7.692851 8.944031 9.302263 8.487176 7.160034 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085421 5.297139 3.913831 0.000000 35 H 13.449734 6.248124 7.400134 4.270771 0.000000 36 H 8.658568 6.852048 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233199 7.071228 10.193276 38 H 4.586665 12.542915 9.258121 8.942259 11.559267 39 H 2.679547 14.679784 11.596388 11.124709 13.283118 40 H 2.681472 13.369751 11.384294 10.380591 11.221608 41 H 4.602936 10.954580 8.963102 7.968247 9.091485 42 H 10.904453 4.601816 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628512 2.216486 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562810 6.342408 4.965103 4.310772 0.000000 41 H 4.130460 4.813143 4.307689 4.963913 2.478007 42 H 2.690881 7.080207 8.492035 10.401417 8.889861 43 H 3.311284 6.023461 7.659304 9.766486 9.016677 41 42 43 41 H 0.000000 42 H 6.527386 0.000000 43 H 6.649659 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860005188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000051 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2800 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000480 -0.000000099 -0.000000275 2 9 -0.000000662 0.000001296 0.000000268 3 9 0.000000436 0.000000035 0.000000197 4 8 -0.000000684 0.000000100 -0.000000225 5 1 -0.000000673 0.000000340 -0.000000162 6 7 -0.000000993 -0.000000195 -0.000000496 7 7 -0.000000358 -0.000000253 -0.000000286 8 7 -0.000000509 -0.000000292 -0.000000274 9 7 0.000000261 -0.000000118 0.000000012 10 7 0.000001439 -0.000000444 0.000000451 11 6 -0.000000654 -0.000000177 -0.000000412 12 6 -0.000000875 -0.000000291 -0.000000532 13 6 -0.000000245 -0.000000363 -0.000000239 14 6 -0.000000230 -0.000000019 -0.000000072 15 6 -0.000000230 0.000000451 0.000000054 16 6 -0.000000468 0.000000706 0.000000095 17 6 -0.000000390 0.000000931 0.000000245 18 6 -0.000000008 0.000001028 0.000000428 19 6 0.000000302 0.000000639 0.000000437 20 6 0.000000141 0.000000357 0.000000221 21 6 0.000000001 -0.000000058 -0.000000010 22 6 -0.000000050 -0.000000036 -0.000000106 23 6 -0.000000297 -0.000000177 -0.000000173 24 6 0.000000100 -0.000000192 -0.000000015 25 6 0.000000411 -0.000000240 0.000000098 26 6 0.000000291 -0.000000313 -0.000000012 27 6 0.000000567 -0.000000343 0.000000106 28 6 0.000000940 -0.000000340 0.000000265 29 6 0.000001032 -0.000000288 0.000000351 30 6 0.000000782 -0.000000222 0.000000256 31 6 0.000001223 -0.000000430 0.000000290 32 1 -0.000000652 -0.000000139 -0.000000343 33 1 -0.000001054 -0.000000300 -0.000000585 34 1 -0.000000753 0.000000703 -0.000000024 35 1 0.000000029 0.000001246 0.000000549 36 1 0.000000326 -0.000000072 0.000000100 37 1 -0.000000433 -0.000000225 -0.000000258 38 1 0.000000010 -0.000000337 -0.000000149 39 1 0.000000473 -0.000000417 0.000000015 40 1 0.000001347 -0.000000278 0.000000468 41 1 0.000000867 -0.000000170 0.000000299 42 1 0.000000048 -0.000000437 -0.000000162 43 1 -0.000000328 -0.000000569 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 0.000000019 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 21 22 75 DE= 6.37D-12 DEPred=-4.26D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00315 0.00473 0.00569 0.00844 Eigenvalues --- 0.01201 0.01474 0.01511 0.01617 0.01735 Eigenvalues --- 0.01759 0.01810 0.01952 0.02017 0.02018 Eigenvalues --- 0.02026 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02250 Eigenvalues --- 0.02293 0.02322 0.02394 0.02423 0.02448 Eigenvalues --- 0.02519 0.04125 0.04672 0.04845 0.05466 Eigenvalues --- 0.05766 0.06420 0.06484 0.07210 0.07546 Eigenvalues --- 0.07826 0.08209 0.09458 0.12137 0.12807 Eigenvalues --- 0.14582 0.15457 0.15797 0.15912 0.15985 Eigenvalues --- 0.15997 0.16006 0.16007 0.16027 0.16108 Eigenvalues --- 0.16236 0.17460 0.19139 0.19821 0.22011 Eigenvalues --- 0.22718 0.22915 0.23013 0.23262 0.23817 Eigenvalues --- 0.23977 0.24102 0.24331 0.24566 0.24940 Eigenvalues --- 0.25084 0.25106 0.25305 0.25753 0.26068 Eigenvalues --- 0.26736 0.28333 0.31187 0.33190 0.33635 Eigenvalues --- 0.34441 0.34724 0.35022 0.35097 0.35300 Eigenvalues --- 0.35388 0.35423 0.35492 0.35575 0.35727 Eigenvalues --- 0.35909 0.35985 0.36304 0.36944 0.38912 Eigenvalues --- 0.39359 0.39813 0.40497 0.41246 0.41927 Eigenvalues --- 0.42508 0.42568 0.44281 0.44774 0.44976 Eigenvalues --- 0.45204 0.45946 0.46118 0.46172 0.48021 Eigenvalues --- 0.48042 0.49752 0.50479 0.50628 0.51010 Eigenvalues --- 0.52450 0.53164 0.53699 0.54829 0.55546 Eigenvalues --- 0.58723 0.64972 1.25781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.52957568D-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= 6.75006415D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005640 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32129 -0.00000 0.00000 -0.00000 -0.00000 -1.32129 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84589 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00001 0.00001 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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D82 -3.08493 0.00000 0.00000 0.00009 0.00009 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.204975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178088 5.331333 7.730131 2 9 0 -0.352814 7.444814 1.377596 3 9 0 2.907629 10.175718 4.807867 4 8 0 2.678574 5.922072 5.014923 5 1 0 1.729860 5.728168 4.974030 6 7 0 5.251780 6.053651 1.657574 7 7 0 4.960978 8.133025 2.522924 8 7 0 4.759206 7.181674 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058479 9.158442 15.995538 11 6 0 5.252201 7.403790 1.456861 12 6 0 4.934355 5.954311 2.939273 13 6 0 4.383977 7.547937 4.830527 14 6 0 2.867203 7.325245 5.116053 15 6 0 1.980877 8.110985 4.082101 16 6 0 1.171942 7.413933 3.174345 17 6 0 0.426779 8.133849 2.247565 18 6 0 0.414318 9.532622 2.229116 19 6 0 1.242993 10.213574 3.107051 20 6 0 2.014240 9.506331 3.991422 21 6 0 2.512146 7.838987 6.463633 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757054 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745693 25 6 0 1.269882 7.315620 11.094899 26 6 0 1.080302 6.424622 12.164975 27 6 0 0.738758 6.893832 13.426713 28 6 0 0.581029 8.273687 13.639513 29 6 0 0.770092 9.173885 12.576457 30 6 0 1.111079 8.694462 11.319390 31 6 0 0.228232 8.761942 14.939587 32 1 0 5.478924 7.860724 0.503279 33 1 0 4.821100 5.044691 3.509835 34 1 0 1.144091 6.332392 3.136357 35 1 0 -0.281947 10.036615 1.560084 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614379 4.611566 9.978870 38 1 0 1.200983 5.356518 12.025081 39 1 0 0.595012 6.199631 14.246762 40 1 0 0.648744 10.238576 12.741177 41 1 0 1.257335 9.383455 10.496425 42 1 0 4.635619 8.596718 4.966895 43 1 0 4.951804 6.938762 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781453 5.693051 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038283 4.715016 8 N 5.306314 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706564 4.766964 4.229279 4.274545 10 N 9.379016 14.720984 11.618804 11.770279 11.680692 11 C 7.286917 5.605725 4.940632 4.634527 5.252149 12 C 5.562143 5.710919 5.041780 3.065601 3.802653 13 C 4.264620 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401539 1.356238 4.108405 4.197714 3.862503 18 C 7.143030 2.381705 3.644191 5.091527 4.872276 19 C 6.788486 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718899 4.202480 2.886050 2.998013 23 C 1.696432 8.490226 6.637305 4.468327 4.398302 24 C 2.575641 8.621228 6.095162 4.931404 4.900142 25 C 4.010474 9.852706 7.098532 6.394725 6.340081 26 C 4.697687 10.929875 8.457948 7.343724 7.253735 27 C 6.079813 12.111001 9.474138 8.687084 8.590047 28 C 6.791822 12.325328 9.328920 9.182230 9.104398 29 C 6.343071 11.387059 8.119343 8.449462 8.401846 30 C 5.033084 10.126395 6.915319 7.063250 7.031741 31 C 8.218715 13.638184 10.574956 10.609807 10.524780 32 H 8.337908 5.911563 5.522701 5.652898 6.212156 33 H 4.987843 6.089041 5.627939 2.761431 3.488090 34 H 4.813941 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126590 2.217386 3.386423 3.658141 37 H 2.427481 9.267096 7.705295 5.243159 5.129188 38 H 4.404766 10.961031 8.844518 7.186477 7.080618 39 H 6.762142 12.963962 10.500010 9.468112 9.353808 40 H 7.178476 11.744752 8.248873 9.080056 9.046610 41 H 4.991981 9.460653 5.975855 6.636864 6.639372 42 H 4.933322 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760032 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601787 14.413804 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389104 3.429391 2.505956 3.796735 11.414176 15 C 4.561772 3.363409 2.991038 4.691163 12.132028 16 C 4.560268 3.911296 3.607672 5.631031 12.997700 17 C 5.287339 4.542553 4.603619 6.676119 13.794637 18 C 5.985895 4.766268 5.095835 6.925854 13.779619 19 C 5.956200 4.300383 4.657747 6.205520 12.996931 20 C 5.277264 3.567313 3.633361 5.090815 12.186713 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004701 6.821095 2.312073 7.791438 24 C 8.896543 8.058383 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378145 2.445863 5.401555 26 C 11.311248 10.533159 9.463161 3.728836 4.841880 27 C 12.632731 11.758203 10.733188 4.873960 3.516092 28 C 13.050338 11.949154 11.040068 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231626 3.518079 30 C 10.838357 9.618458 8.778786 2.843845 4.842468 31 C 14.456236 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374654 4.264646 3.729320 5.830943 13.220864 35 H 6.818772 5.660299 6.103003 7.856594 14.463867 36 H 6.325782 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898962 7.664337 3.347441 7.724818 38 H 11.152584 10.589501 9.435331 4.086542 5.639627 39 H 13.423653 12.658912 11.586496 5.835935 3.498547 40 H 12.710145 11.288994 10.584239 4.868849 3.501102 41 H 10.255169 8.880161 8.145761 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999210 43 H 3.990680 3.242328 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042463 3.616360 2.579148 1.401527 17 C 4.943976 5.054413 4.761765 3.851978 2.404427 18 C 5.341668 5.808560 5.144366 4.384468 2.812243 19 C 5.166407 5.638761 4.465620 3.875124 2.432298 20 C 4.618341 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455183 22 C 6.871096 5.534049 3.563713 2.581084 3.655279 23 C 8.856052 7.184080 5.630649 4.760317 5.902265 24 C 9.063239 7.617457 5.678451 4.816678 5.815368 25 C 10.428730 9.044101 6.999565 6.188548 7.093480 26 C 11.533743 10.009421 8.122206 7.327444 8.305884 27 C 12.802678 11.334555 9.360015 8.589730 9.505056 28 C 13.076451 11.782448 9.622232 8.875556 9.660754 29 C 12.118909 10.980987 8.700765 7.966993 8.645799 30 C 10.774238 9.610007 7.357426 6.590911 7.312684 31 C 14.452292 13.192344 10.997141 10.272784 11.017283 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218591 34 H 4.565650 3.814169 3.852872 2.806077 2.181292 35 H 6.129374 6.765884 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898173 6.542048 5.707943 6.866742 38 H 11.501780 9.841104 8.166723 7.374743 8.443118 39 H 13.664589 12.114017 10.239124 9.476271 10.435240 40 H 12.512538 11.523833 9.152589 8.458816 9.015587 41 H 10.079274 9.076898 6.726620 5.981330 6.579229 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141982 5.531512 4.326481 23 C 6.509815 7.708983 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076892 7.457417 6.354260 25 C 7.921770 8.925001 9.178736 8.497327 7.470788 26 C 9.045361 10.084819 10.431898 9.819807 8.784995 27 C 10.274687 11.252036 11.508894 10.852205 9.873030 28 C 10.517038 11.393850 11.480848 10.730056 9.831539 29 C 9.573851 10.386797 10.359669 9.538041 8.681086 30 C 8.245315 9.114854 9.155385 8.352700 7.427916 31 C 11.879757 12.709105 12.735174 11.964359 11.117835 32 H 5.087662 5.351757 5.605710 5.500785 5.184515 33 H 4.363738 5.517815 6.418838 6.299399 5.293073 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879740 4.877886 3.927052 2.710290 37 H 7.372284 8.578459 9.258274 8.873687 7.743910 38 H 9.086766 10.193762 10.677997 10.154999 9.078656 39 H 11.153735 12.155256 12.472582 11.858532 10.868324 40 H 9.988824 10.704907 10.538346 9.652467 8.885886 41 H 7.582820 8.384213 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280511 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063744 11.410328 33 H 4.675925 5.288492 6.624128 7.230803 8.677642 34 H 3.900277 4.641936 6.315946 6.646490 8.020034 35 H 6.056510 7.139852 9.260547 8.993846 10.036169 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866237 2.720079 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211041 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912715 7.107871 43 H 2.760518 3.459557 5.192559 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546131 13.799246 14.025710 13.025326 11.694505 33 H 9.529388 10.882523 11.446178 10.754746 9.384788 34 H 9.029315 10.313629 10.695885 9.865569 8.517188 35 H 11.285652 12.318109 12.237861 11.100071 9.949168 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226472 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316889 9.468573 9.579058 8.554581 7.265406 43 H 7.692802 8.943987 9.302250 8.487196 7.160059 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085436 5.297138 3.913828 0.000000 35 H 13.449765 6.248117 7.400130 4.270772 0.000000 36 H 8.658572 6.852048 5.458622 4.524224 5.861571 37 H 6.614812 10.736786 7.233193 7.071238 10.193291 38 H 4.586666 12.542876 9.258072 8.942314 11.559349 39 H 2.679547 14.679753 11.596349 11.124757 13.283197 40 H 2.681472 13.369778 11.384317 10.380569 11.221578 41 H 4.602936 10.954611 8.963133 7.968213 9.091436 42 H 10.904447 4.601816 3.843738 4.546296 6.153221 43 H 10.678927 5.144807 2.777611 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491973 10.401369 8.889901 43 H 3.311284 6.023451 7.659223 9.766423 9.016719 41 42 43 41 H 0.000000 42 H 6.527440 0.000000 43 H 6.649718 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098735 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858935870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000079 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 1389. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000546 -0.000000132 -0.000000263 2 9 -0.000000649 0.000001302 0.000000282 3 9 0.000000488 0.000000048 0.000000265 4 8 -0.000000662 0.000000032 -0.000000321 5 1 -0.000000682 0.000000341 -0.000000146 6 7 -0.000000955 -0.000000256 -0.000000495 7 7 -0.000000319 -0.000000242 -0.000000268 8 7 -0.000000489 -0.000000294 -0.000000348 9 7 0.000000244 -0.000000166 -0.000000036 10 7 0.000001421 -0.000000440 0.000000457 11 6 -0.000000725 -0.000000142 -0.000000348 12 6 -0.000000882 -0.000000280 -0.000000549 13 6 -0.000000296 -0.000000357 -0.000000280 14 6 -0.000000240 0.000000134 -0.000000119 15 6 -0.000000142 0.000000297 0.000000151 16 6 -0.000000462 0.000000734 0.000000083 17 6 -0.000000405 0.000000937 0.000000212 18 6 -0.000000000 0.000001027 0.000000445 19 6 0.000000291 0.000000660 0.000000447 20 6 0.000000074 0.000000375 0.000000127 21 6 -0.000000009 -0.000000032 -0.000000013 22 6 -0.000000027 0.000000006 -0.000000008 23 6 -0.000000217 -0.000000166 -0.000000207 24 6 0.000000111 -0.000000191 0.000000034 25 6 0.000000379 -0.000000237 0.000000074 26 6 0.000000299 -0.000000329 -0.000000021 27 6 0.000000526 -0.000000320 0.000000125 28 6 0.000000926 -0.000000350 0.000000286 29 6 0.000001063 -0.000000286 0.000000369 30 6 0.000000790 -0.000000222 0.000000249 31 6 0.000001263 -0.000000447 0.000000268 32 1 -0.000000654 -0.000000145 -0.000000344 33 1 -0.000001059 -0.000000306 -0.000000573 34 1 -0.000000759 0.000000694 0.000000004 35 1 0.000000022 0.000001235 0.000000555 36 1 0.000000306 -0.000000060 0.000000099 37 1 -0.000000435 -0.000000222 -0.000000277 38 1 -0.000000021 -0.000000325 -0.000000137 39 1 0.000000466 -0.000000420 0.000000006 40 1 0.000001362 -0.000000279 0.000000467 41 1 0.000000883 -0.000000171 0.000000303 42 1 0.000000065 -0.000000435 -0.000000170 43 1 -0.000000343 -0.000000570 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000487 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 0.000000020 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 21 22 76 DE= -3.14D-11 DEPred=-1.20D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00317 0.00481 0.00568 0.00849 Eigenvalues --- 0.01207 0.01473 0.01510 0.01618 0.01736 Eigenvalues --- 0.01760 0.01808 0.01952 0.02017 0.02019 Eigenvalues --- 0.02033 0.02061 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02168 0.02250 Eigenvalues --- 0.02279 0.02321 0.02396 0.02425 0.02448 Eigenvalues --- 0.02520 0.04127 0.04681 0.04850 0.05468 Eigenvalues --- 0.05761 0.06422 0.06516 0.07236 0.07572 Eigenvalues --- 0.07833 0.08209 0.09462 0.12197 0.12838 Eigenvalues --- 0.14632 0.15484 0.15814 0.15914 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16029 0.16107 Eigenvalues --- 0.16243 0.17462 0.19246 0.19859 0.22013 Eigenvalues --- 0.22718 0.22928 0.23018 0.23258 0.23814 Eigenvalues --- 0.23979 0.24104 0.24344 0.24565 0.24942 Eigenvalues --- 0.25083 0.25106 0.25321 0.25752 0.26060 Eigenvalues --- 0.26753 0.28332 0.31201 0.33202 0.33652 Eigenvalues --- 0.34442 0.34729 0.35023 0.35110 0.35301 Eigenvalues --- 0.35389 0.35423 0.35494 0.35576 0.35730 Eigenvalues --- 0.35908 0.35984 0.36317 0.36945 0.38959 Eigenvalues --- 0.39369 0.39810 0.40510 0.41228 0.41926 Eigenvalues --- 0.42522 0.42600 0.44286 0.44765 0.44979 Eigenvalues --- 0.45195 0.45949 0.46118 0.46173 0.48044 Eigenvalues --- 0.48095 0.49776 0.50481 0.50641 0.51012 Eigenvalues --- 0.52455 0.53192 0.53702 0.54840 0.55538 Eigenvalues --- 0.58755 0.65053 1.25782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.14315932D-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: 0.64190 0.35810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002011 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 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0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-3.823980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331333 7.730133 2 9 0 -0.352822 7.444801 1.377606 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678585 5.922073 5.014923 5 1 0 1.729872 5.728165 4.974034 6 7 0 5.251784 6.053656 1.657572 7 7 0 4.960972 8.133030 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456855 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426771 8.133840 2.247573 18 6 0 0.414305 9.532613 2.229124 19 6 0 1.242981 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080267 6.424620 12.164967 27 6 0 0.738720 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770123 9.173889 12.576462 30 6 0 1.111112 8.694465 11.319396 31 6 0 0.228225 8.761944 14.939583 32 1 0 5.478914 7.860728 0.503272 33 1 0 4.821115 5.044698 3.509836 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281965 10.036603 1.560095 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614396 4.611564 9.978872 38 1 0 1.200919 5.356514 12.025067 39 1 0 0.594946 6.199628 14.246746 40 1 0 0.648801 10.238582 12.741187 41 1 0 1.257395 9.383459 10.496437 42 1 0 4.635619 8.596726 4.966889 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715014 8 N 5.306315 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929852 8.457950 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387059 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987843 6.089049 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267090 7.705295 5.243160 5.129185 38 H 4.404768 10.960998 8.844522 7.186478 7.080606 39 H 6.762143 12.963930 10.500012 9.468112 9.353798 40 H 7.178476 11.744761 8.248867 9.080057 9.046615 41 H 4.991981 9.460670 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601789 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911295 3.607674 5.631027 12.997692 17 C 5.287345 4.542553 4.603622 6.676114 13.794625 18 C 5.985901 4.766270 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320427 9.368626 8.378148 2.445863 5.401555 26 C 11.311256 10.533169 9.463172 3.728837 4.841880 27 C 12.632739 11.758213 10.733198 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941680 10.131302 4.231624 3.518079 30 C 10.838352 9.618454 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220856 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898964 7.664338 3.347441 7.724821 38 H 11.152599 10.589517 9.435349 4.086544 5.639627 39 H 13.423664 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288985 10.584230 4.868848 3.501103 41 H 10.255159 8.880150 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760317 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009430 8.122219 7.327446 8.305877 27 C 12.802687 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610002 7.357421 6.590910 7.312683 31 C 14.452294 13.192346 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542050 5.707943 6.866740 38 H 11.501795 9.841121 8.166743 7.374747 8.443109 39 H 13.664600 12.114030 10.239140 9.476273 10.435231 40 H 12.512530 11.523824 9.152578 8.458813 9.015588 41 H 10.079263 9.076886 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141979 5.531509 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457412 6.354257 25 C 7.921763 8.924993 9.178727 8.497321 7.470784 26 C 9.045347 10.084800 10.431879 9.819794 8.784988 27 C 10.274673 11.252017 11.508875 10.852191 9.873022 28 C 10.517030 11.393840 11.480836 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578454 9.258268 8.873683 7.743908 38 H 9.086747 10.193735 10.677971 10.154982 9.078648 39 H 11.153716 12.155230 12.472557 11.858514 10.868315 40 H 9.988829 10.704913 10.538351 9.652469 8.885885 41 H 7.582830 8.384226 8.311529 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063746 11.410330 33 H 4.675926 5.288493 6.624129 7.230805 8.677644 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760518 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694501 33 H 9.529398 10.882532 11.446180 10.754742 9.384783 34 H 9.029300 10.313614 10.695877 9.865569 8.517190 35 H 11.285628 12.318085 12.237847 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554576 7.265400 43 H 7.692820 8.944004 9.302255 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085428 5.297137 3.913835 0.000000 35 H 13.449750 6.248122 7.400137 4.270772 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233193 7.071233 10.193284 38 H 4.586665 12.542890 9.258089 8.942293 11.559318 39 H 2.679547 14.679764 11.596362 11.124738 13.283165 40 H 2.681472 13.369770 11.384308 10.380574 11.221584 41 H 4.602936 10.954601 8.963121 7.968223 9.091449 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491997 10.401388 8.889888 43 H 3.311284 6.023455 7.659252 9.766446 9.016704 41 42 43 41 H 0.000000 42 H 6.527422 0.000000 43 H 6.649697 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859094397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000027 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3214. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3214. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 Conv=0.40D-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 -0.000000501 -0.000000094 -0.000000248 2 9 -0.000000664 0.000001289 0.000000269 3 9 0.000000451 0.000000054 0.000000221 4 8 -0.000000649 0.000000084 -0.000000247 5 1 -0.000000711 0.000000329 -0.000000163 6 7 -0.000000998 -0.000000214 -0.000000523 7 7 -0.000000353 -0.000000236 -0.000000255 8 7 -0.000000492 -0.000000290 -0.000000344 9 7 0.000000245 -0.000000131 0.000000046 10 7 0.000001442 -0.000000454 0.000000423 11 6 -0.000000666 -0.000000188 -0.000000369 12 6 -0.000000878 -0.000000274 -0.000000501 13 6 -0.000000252 -0.000000350 -0.000000257 14 6 -0.000000275 0.000000040 -0.000000115 15 6 -0.000000174 0.000000348 0.000000086 16 6 -0.000000461 0.000000683 0.000000099 17 6 -0.000000389 0.000001004 0.000000252 18 6 -0.000000021 0.000000986 0.000000421 19 6 0.000000243 0.000000689 0.000000385 20 6 0.000000168 0.000000357 0.000000234 21 6 0.000000015 -0.000000045 -0.000000011 22 6 -0.000000050 -0.000000088 -0.000000043 23 6 -0.000000274 -0.000000179 -0.000000202 24 6 0.000000123 -0.000000176 -0.000000032 25 6 0.000000403 -0.000000242 0.000000069 26 6 0.000000291 -0.000000320 -0.000000014 27 6 0.000000554 -0.000000375 0.000000083 28 6 0.000000940 -0.000000353 0.000000262 29 6 0.000001059 -0.000000273 0.000000333 30 6 0.000000793 -0.000000224 0.000000234 31 6 0.000001210 -0.000000397 0.000000374 32 1 -0.000000653 -0.000000141 -0.000000344 33 1 -0.000001052 -0.000000310 -0.000000590 34 1 -0.000000758 0.000000697 -0.000000028 35 1 0.000000042 0.000001247 0.000000559 36 1 0.000000311 -0.000000055 0.000000112 37 1 -0.000000432 -0.000000203 -0.000000277 38 1 -0.000000008 -0.000000330 -0.000000147 39 1 0.000000465 -0.000000425 0.000000020 40 1 0.000001355 -0.000000262 0.000000473 41 1 0.000000877 -0.000000172 0.000000308 42 1 0.000000046 -0.000000428 -0.000000165 43 1 -0.000000324 -0.000000576 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000022 RMS 0.000000004 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 21 22 77 DE= -5.46D-12 DEPred=-3.82D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00320 0.00477 0.00568 0.00846 Eigenvalues --- 0.01202 0.01474 0.01510 0.01618 0.01736 Eigenvalues --- 0.01759 0.01808 0.01952 0.02017 0.02019 Eigenvalues --- 0.02029 0.02058 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02168 0.02250 Eigenvalues --- 0.02286 0.02322 0.02395 0.02424 0.02448 Eigenvalues --- 0.02520 0.04124 0.04679 0.04848 0.05469 Eigenvalues --- 0.05764 0.06426 0.06494 0.07226 0.07564 Eigenvalues --- 0.07834 0.08209 0.09461 0.12176 0.12833 Eigenvalues --- 0.14634 0.15469 0.15802 0.15913 0.15985 Eigenvalues --- 0.15997 0.16006 0.16007 0.16028 0.16108 Eigenvalues --- 0.16239 0.17469 0.19214 0.19841 0.22011 Eigenvalues --- 0.22718 0.22924 0.23011 0.23264 0.23816 Eigenvalues --- 0.23980 0.24105 0.24338 0.24569 0.24941 Eigenvalues --- 0.25085 0.25107 0.25317 0.25752 0.26070 Eigenvalues --- 0.26747 0.28338 0.31192 0.33192 0.33644 Eigenvalues --- 0.34441 0.34729 0.35023 0.35104 0.35300 Eigenvalues --- 0.35388 0.35424 0.35493 0.35576 0.35730 Eigenvalues --- 0.35911 0.35986 0.36311 0.36947 0.38934 Eigenvalues --- 0.39367 0.39817 0.40505 0.41243 0.41927 Eigenvalues --- 0.42518 0.42603 0.44290 0.44773 0.44979 Eigenvalues --- 0.45186 0.45949 0.46120 0.46174 0.48031 Eigenvalues --- 0.48066 0.49783 0.50480 0.50630 0.51020 Eigenvalues --- 0.52458 0.53191 0.53704 0.54845 0.55538 Eigenvalues --- 0.58734 0.64996 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.17898700D-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= 6.01599691D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000450 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 -0.00000 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0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00001 -0.00001 -3.09444 D80 0.04736 -0.00000 0.00000 -0.00001 -0.00001 0.04736 D81 0.05652 -0.00000 0.00000 -0.00001 -0.00001 0.05651 D82 -3.08487 -0.00000 0.00000 -0.00001 -0.00001 -3.08488 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.422427D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178104 5.331332 7.730133 2 9 0 -0.352822 7.444798 1.377608 3 9 0 2.907621 10.175719 4.807865 4 8 0 2.678587 5.922072 5.014923 5 1 0 1.729874 5.728164 4.974035 6 7 0 5.251785 6.053658 1.657571 7 7 0 4.960971 8.133032 2.522917 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058489 9.158446 15.995532 11 6 0 5.252195 7.403796 1.456855 12 6 0 4.934364 5.954319 2.939271 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413926 3.174352 17 6 0 0.426770 8.133837 2.247574 18 6 0 0.414303 9.532610 2.229125 19 6 0 1.242978 10.213566 3.107057 20 6 0 2.014231 9.506327 3.991424 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175585 7.115837 7.593916 23 6 0 1.757068 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080259 6.424619 12.164965 27 6 0 0.738712 6.893830 13.426701 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770131 9.173889 12.576464 30 6 0 1.111120 8.694465 11.319398 31 6 0 0.228224 8.761945 14.939583 32 1 0 5.478913 7.860730 0.503271 33 1 0 4.821117 5.044700 3.509835 34 1 0 1.144095 6.332384 3.136364 35 1 0 -0.281969 10.036599 1.560096 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614399 4.611564 9.978873 38 1 0 1.200905 5.356512 12.025064 39 1 0 0.594931 6.199627 14.246743 40 1 0 0.648814 10.238583 12.741190 41 1 0 1.257409 9.383460 10.496440 42 1 0 4.635618 8.596728 4.966889 43 1 0 4.951812 6.938774 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306315 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379018 14.720969 11.618801 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634524 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490219 6.637305 4.468328 4.398300 24 C 2.575641 8.621219 6.095162 4.931405 4.900139 25 C 4.010474 9.852695 7.098531 6.394726 6.340077 26 C 4.697688 10.929847 8.457950 7.343725 7.253725 27 C 6.079814 12.110973 9.474138 8.687085 8.590038 28 C 6.791823 12.325314 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401849 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638169 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212154 33 H 4.987844 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021201 35 H 8.140077 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267089 7.705294 5.243160 5.129185 38 H 4.404768 10.960991 8.844523 7.186478 7.080603 39 H 6.762143 12.963924 10.500012 9.468112 9.353796 40 H 7.178476 11.744765 8.248866 9.080057 9.046616 41 H 4.991981 9.460675 5.975848 6.636865 6.639381 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132022 16 C 4.560272 3.911296 3.607674 5.631026 12.997691 17 C 5.287345 4.542554 4.603622 6.676113 13.794624 18 C 5.985901 4.766270 5.095838 6.925848 13.779605 19 C 5.956205 4.300385 4.657749 6.205515 12.996919 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769890 5.874359 4.859112 1.345923 8.930313 23 C 8.482186 8.004704 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311258 10.533171 9.463174 3.728837 4.841880 27 C 12.632741 11.758214 10.733200 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778780 2.843843 4.842468 31 C 14.456238 13.302933 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220856 35 H 6.818779 5.660302 6.103006 7.856585 14.463849 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152602 10.589521 9.435353 4.086544 5.639627 39 H 13.423667 12.658928 11.586513 5.835936 3.498547 40 H 12.710135 11.288983 10.584227 4.868847 3.501103 41 H 10.255156 8.880147 8.145745 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655277 23 C 8.856053 7.184082 5.630653 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999570 6.188548 7.093476 26 C 11.533753 10.009433 8.122221 7.327446 8.305875 27 C 12.802688 11.334566 9.360028 8.589732 9.505047 28 C 13.076453 11.782451 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700759 7.966991 8.645798 30 C 10.774232 9.610001 7.357419 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542051 5.707943 6.866739 38 H 11.501798 9.841124 8.166748 7.374748 8.443107 39 H 13.664603 12.114033 10.239143 9.476273 10.435229 40 H 12.512528 11.523822 9.152576 8.458812 9.015589 41 H 10.079261 9.076884 6.726602 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714189 24 C 6.612400 7.703791 8.076884 7.457411 6.354256 25 C 7.921762 8.924992 9.178726 8.497320 7.470783 26 C 9.045345 10.084796 10.431875 9.819791 8.784987 27 C 10.274671 11.252014 11.508872 10.852189 9.873021 28 C 10.517030 11.393839 11.480835 10.730045 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879749 12.709093 12.735160 11.964348 11.117828 32 H 5.087662 5.351759 5.605714 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873683 7.743908 38 H 9.086743 10.193730 10.677966 10.154979 9.078647 39 H 11.153713 12.155226 12.472552 11.858511 10.868313 40 H 9.988831 10.704916 10.538354 9.652470 8.885885 41 H 7.582833 8.384230 8.311533 7.435878 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288493 6.624130 7.230805 8.677645 34 H 3.900275 4.641932 6.315941 6.646484 8.020027 35 H 6.056508 7.139847 9.260540 8.993836 10.036157 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229892 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912720 7.107877 43 H 2.760519 3.459560 5.192564 5.362188 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546141 13.799255 14.025712 13.025321 11.694499 33 H 9.529400 10.882534 11.446181 10.754741 9.384782 34 H 9.029297 10.313612 10.695877 9.865570 8.517191 35 H 11.285624 12.318081 12.237845 11.100070 9.949171 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316907 9.468588 9.579063 8.554574 7.265398 43 H 7.692824 8.944007 9.302256 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085427 5.297137 3.913835 0.000000 35 H 13.449748 6.248123 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458622 4.524222 5.861568 37 H 6.614815 10.736786 7.233194 7.071233 10.193284 38 H 4.586665 12.542893 9.258093 8.942289 11.559312 39 H 2.679547 14.679767 11.596365 11.124735 13.283160 40 H 2.681472 13.369767 11.384306 10.380576 11.221587 41 H 4.602936 10.954598 8.963119 7.968226 9.091454 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.492001 10.401391 8.889885 43 H 3.311284 6.023455 7.659259 9.766451 9.016701 41 42 43 41 H 0.000000 42 H 6.527418 0.000000 43 H 6.649692 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859113740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000510 -0.000000078 -0.000000213 2 9 -0.000000678 0.000001269 0.000000246 3 9 0.000000453 0.000000063 0.000000227 4 8 -0.000000668 0.000000084 -0.000000241 5 1 -0.000000696 0.000000329 -0.000000169 6 7 -0.000001000 -0.000000215 -0.000000518 7 7 -0.000000354 -0.000000236 -0.000000259 8 7 -0.000000497 -0.000000291 -0.000000338 9 7 0.000000257 -0.000000215 0.000000013 10 7 0.000001445 -0.000000458 0.000000412 11 6 -0.000000663 -0.000000185 -0.000000370 12 6 -0.000000877 -0.000000282 -0.000000501 13 6 -0.000000251 -0.000000339 -0.000000240 14 6 -0.000000303 0.000000054 -0.000000043 15 6 -0.000000147 0.000000319 0.000000110 16 6 -0.000000441 0.000000690 0.000000119 17 6 -0.000000412 0.000000937 0.000000247 18 6 -0.000000093 0.000000862 0.000000341 19 6 0.000000280 0.000001049 0.000000415 20 6 0.000000219 0.000000191 0.000000286 21 6 -0.000000005 -0.000000074 0.000000039 22 6 -0.000000041 -0.000000020 -0.000000065 23 6 -0.000000263 -0.000000178 -0.000000239 24 6 0.000000139 -0.000000114 -0.000000088 25 6 0.000000401 -0.000000244 0.000000075 26 6 0.000000291 -0.000000316 -0.000000017 27 6 0.000000558 -0.000000376 0.000000085 28 6 0.000000944 -0.000000355 0.000000250 29 6 0.000001058 -0.000000276 0.000000325 30 6 0.000000790 -0.000000229 0.000000238 31 6 0.000001205 -0.000000393 0.000000387 32 1 -0.000000653 -0.000000140 -0.000000345 33 1 -0.000001052 -0.000000307 -0.000000593 34 1 -0.000000760 0.000000699 -0.000000032 35 1 0.000000030 0.000001269 0.000000541 36 1 0.000000316 -0.000000101 0.000000105 37 1 -0.000000433 -0.000000191 -0.000000283 38 1 -0.000000002 -0.000000325 -0.000000142 39 1 0.000000471 -0.000000422 0.000000021 40 1 0.000001349 -0.000000266 0.000000473 41 1 0.000000870 -0.000000177 0.000000312 42 1 0.000000046 -0.000000440 -0.000000169 43 1 -0.000000325 -0.000000571 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000029 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 21 22 78 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00312 0.00475 0.00568 0.00846 Eigenvalues --- 0.01202 0.01474 0.01511 0.01617 0.01735 Eigenvalues --- 0.01760 0.01809 0.01952 0.02016 0.02018 Eigenvalues --- 0.02028 0.02058 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02250 Eigenvalues --- 0.02289 0.02321 0.02396 0.02424 0.02448 Eigenvalues --- 0.02522 0.04116 0.04676 0.04850 0.05466 Eigenvalues --- 0.05763 0.06426 0.06506 0.07220 0.07545 Eigenvalues --- 0.07834 0.08209 0.09462 0.12268 0.12863 Eigenvalues --- 0.14547 0.15463 0.15804 0.15913 0.15985 Eigenvalues --- 0.15997 0.16006 0.16007 0.16028 0.16109 Eigenvalues --- 0.16244 0.17483 0.19126 0.19849 0.22010 Eigenvalues --- 0.22722 0.22929 0.23016 0.23263 0.23813 Eigenvalues --- 0.23980 0.24106 0.24337 0.24567 0.24936 Eigenvalues --- 0.25085 0.25109 0.25298 0.25753 0.26073 Eigenvalues --- 0.26743 0.28335 0.31191 0.33194 0.33643 Eigenvalues --- 0.34441 0.34740 0.35024 0.35106 0.35301 Eigenvalues --- 0.35388 0.35424 0.35489 0.35576 0.35727 Eigenvalues --- 0.35912 0.35985 0.36312 0.36931 0.38932 Eigenvalues --- 0.39369 0.39812 0.40499 0.41242 0.41928 Eigenvalues --- 0.42487 0.42653 0.44294 0.44762 0.44988 Eigenvalues --- 0.45178 0.45949 0.46128 0.46176 0.47909 Eigenvalues --- 0.48056 0.49741 0.50479 0.50622 0.51016 Eigenvalues --- 0.52474 0.53215 0.53708 0.54822 0.55537 Eigenvalues --- 0.58739 0.65008 1.25777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.42081657D-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= 6.51357401D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90981 D48 1.23279 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26739 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87319 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09444 0.00000 0.00000 0.00004 0.00004 -3.09440 D80 0.04736 0.00000 0.00000 0.00004 0.00004 0.04739 D81 0.05651 0.00000 0.00000 0.00004 0.00004 0.05655 D82 -3.08488 0.00000 0.00000 0.00004 0.00004 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.419389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178089 5.331333 7.730130 2 9 0 -0.352814 7.444815 1.377596 3 9 0 2.907628 10.175719 4.807868 4 8 0 2.678574 5.922073 5.014922 5 1 0 1.729860 5.728169 4.974030 6 7 0 5.251781 6.053649 1.657576 7 7 0 4.960977 8.133024 2.522924 8 7 0 4.759206 7.181674 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058480 9.158441 15.995537 11 6 0 5.252201 7.403787 1.456861 12 6 0 4.934357 5.954310 2.939274 13 6 0 4.383977 7.547938 4.830527 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980877 8.110985 4.082101 16 6 0 1.171942 7.413934 3.174345 17 6 0 0.426778 8.133849 2.247565 18 6 0 0.414317 9.532623 2.229117 19 6 0 1.242992 10.213575 3.107052 20 6 0 2.014239 9.506331 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757056 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080301 6.424622 12.164975 27 6 0 0.738757 6.893832 13.426712 28 6 0 0.581029 8.273687 13.639513 29 6 0 0.770092 9.173885 12.576457 30 6 0 1.111080 8.694462 11.319390 31 6 0 0.228231 8.761941 14.939587 32 1 0 5.478923 7.860721 0.503279 33 1 0 4.821102 5.044691 3.509837 34 1 0 1.144091 6.332393 3.136357 35 1 0 -0.281948 10.036615 1.560084 36 1 0 2.512606 8.915723 6.589206 37 1 0 1.614382 4.611566 9.978870 38 1 0 1.200982 5.356518 12.025080 39 1 0 0.595011 6.199630 14.246762 40 1 0 0.648745 10.238576 12.741177 41 1 0 1.257336 9.383456 10.496426 42 1 0 4.635619 8.596719 4.966894 43 1 0 4.951803 6.938763 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823440 4.973751 4.264837 0.000000 5 H 2.820368 4.496526 4.603851 0.969190 0.000000 6 N 6.844358 5.781455 5.693053 4.232078 4.848580 7 N 6.535208 5.479214 3.689148 4.038282 4.715015 8 N 5.306313 5.533392 3.762738 2.876507 3.677546 9 N 2.616872 7.706564 4.766962 4.229279 4.274545 10 N 9.379016 14.720984 11.618803 11.770278 11.680692 11 C 7.286915 5.605726 4.940635 4.634526 5.252148 12 C 5.562141 5.710921 5.041782 3.065600 3.802652 13 C 4.264619 5.862641 3.014191 2.363437 3.221256 14 C 3.359161 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401539 1.356238 4.108405 4.197714 3.862503 18 C 7.143030 2.381706 3.644191 5.091526 4.872276 19 C 6.788486 3.633683 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829123 5.850738 2.891068 2.408531 2.699341 22 C 1.789697 6.718899 4.202479 2.886050 2.998013 23 C 1.696432 8.490226 6.637303 4.468327 4.398303 24 C 2.575641 8.621228 6.095161 4.931404 4.900142 25 C 4.010474 9.852706 7.098531 6.394725 6.340081 26 C 4.697687 10.929874 8.457947 7.343724 7.253734 27 C 6.079813 12.111000 9.474136 8.687084 8.590047 28 C 6.791822 12.325327 9.328919 9.182230 9.104398 29 C 6.343071 11.387059 8.119342 8.449462 8.401846 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218715 13.638183 10.574955 10.609807 10.524780 32 H 8.337907 5.911563 5.522704 5.652896 6.212155 33 H 4.987840 6.089044 5.627940 2.761431 3.488091 34 H 4.813941 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554212 6.134335 5.853641 36 H 3.776435 6.126589 2.217385 3.386423 3.658141 37 H 2.427481 9.267097 7.705293 5.243159 5.129188 38 H 4.404766 10.961030 8.844517 7.186477 7.080618 39 H 6.762142 12.963961 10.500009 9.468111 9.353808 40 H 7.178476 11.744752 8.248872 9.080056 9.046611 41 H 4.991981 9.460654 5.975854 6.636864 6.639372 42 H 4.933322 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041228 6.974271 6.044814 0.000000 10 N 15.601787 14.413804 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340881 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363409 2.991039 4.691162 12.132028 16 C 4.560269 3.911295 3.607672 5.631031 12.997700 17 C 5.287341 4.542553 4.603620 6.676119 13.794636 18 C 5.985898 4.766268 5.095836 6.925854 13.779618 19 C 5.956203 4.300385 4.657749 6.205520 12.996930 20 C 5.277266 3.567314 3.633362 5.090814 12.186712 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769889 5.874357 4.859110 1.345923 8.930314 23 C 8.482183 8.004700 6.821093 2.312073 7.791438 24 C 8.896542 8.058383 7.012668 1.343980 6.877137 25 C 10.320424 9.368623 8.378144 2.445863 5.401555 26 C 11.311246 10.533159 9.463161 3.728836 4.841880 27 C 12.632730 11.758204 10.733187 4.873960 3.516092 28 C 13.050337 11.949154 11.040067 5.079094 2.596654 29 C 12.208333 10.941684 10.131305 4.231626 3.518079 30 C 10.838356 9.618459 8.778785 2.843845 4.842468 31 C 14.456235 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012413 16.503241 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374655 4.264645 3.729320 5.830942 13.220864 35 H 6.818775 5.660299 6.103004 7.856593 14.463866 36 H 6.325783 4.810592 4.210312 2.560215 9.754407 37 H 9.195337 8.898961 7.664335 3.347440 7.724819 38 H 11.152583 10.589501 9.435331 4.086542 5.639627 39 H 13.423651 12.658912 11.586496 5.835935 3.498547 40 H 12.710145 11.288995 10.584239 4.868849 3.501102 41 H 10.255168 8.880162 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999211 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427004 4.042465 3.616360 2.579148 1.401527 17 C 4.943977 5.054416 4.761765 3.851978 2.404427 18 C 5.341669 5.808563 5.144366 4.384468 2.812243 19 C 5.166410 5.638764 4.465621 3.875124 2.432299 20 C 4.618343 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455182 22 C 6.871096 5.534048 3.563713 2.581084 3.655278 23 C 8.856050 7.184077 5.630648 4.760317 5.902264 24 C 9.063238 7.617455 5.678451 4.816678 5.815367 25 C 10.428730 9.044100 6.999565 6.188548 7.093479 26 C 11.533742 10.009420 8.122206 7.327444 8.305883 27 C 12.802678 11.334554 9.360015 8.589730 9.505056 28 C 13.076451 11.782447 9.622232 8.875556 9.660753 29 C 12.118909 10.980986 8.700764 7.966992 8.645799 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452292 13.192343 10.997141 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565650 3.814171 3.852872 2.806077 2.181292 35 H 6.129375 6.765886 6.217730 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686246 37 H 9.677544 7.898171 6.542047 5.707943 6.866742 38 H 11.501780 9.841103 8.166723 7.374743 8.443118 39 H 13.664588 12.114015 10.239124 9.476271 10.435239 40 H 12.512538 11.523832 9.152588 8.458816 9.015587 41 H 10.079274 9.076897 6.726620 5.981330 6.579228 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801351 2.393780 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370083 0.000000 21 C 3.577181 4.712846 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141982 5.531512 4.326481 23 C 6.509815 7.708984 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354259 25 C 7.921769 8.925001 9.178736 8.497327 7.470787 26 C 9.045361 10.084818 10.431897 9.819806 8.784994 27 C 10.274687 11.252036 11.508894 10.852204 9.873029 28 C 10.517038 11.393850 11.480847 10.730055 9.831538 29 C 9.573851 10.386797 10.359668 9.538041 8.681085 30 C 8.245314 9.114854 9.155384 8.352700 7.427916 31 C 11.879757 12.709104 12.735173 11.964358 11.117834 32 H 5.087662 5.351757 5.605712 5.500788 5.184517 33 H 4.363741 5.517818 6.418841 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882553 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927052 2.710289 37 H 7.372285 8.578459 9.258274 8.873687 7.743910 38 H 9.086766 10.193761 10.677996 10.154998 9.078656 39 H 11.153734 12.155255 12.472581 11.858531 10.868324 40 H 9.988824 10.704907 10.538346 9.652467 8.885885 41 H 7.582821 8.384214 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117687 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809214 2.440867 0.000000 24 C 3.542682 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247255 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857739 9.900329 10.063743 11.410328 33 H 4.675925 5.288491 6.624125 7.230801 8.677640 34 H 3.900277 4.641936 6.315946 6.646490 8.020034 35 H 6.056510 7.139852 9.260547 8.993846 10.036169 36 H 1.084034 2.088688 4.473855 3.880321 4.940239 37 H 4.855834 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912715 7.107872 43 H 2.760518 3.459556 5.192557 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546131 13.799246 14.025710 13.025326 11.694505 33 H 9.529386 10.882521 11.446176 10.754744 9.384786 34 H 9.029314 10.313628 10.695884 9.865569 8.517188 35 H 11.285651 12.318108 12.237861 11.100070 9.949168 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226473 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316889 9.468573 9.579058 8.554582 7.265407 43 H 7.692801 8.943987 9.302249 8.487195 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866685 4.171588 0.000000 34 H 12.085435 5.297137 3.913831 0.000000 35 H 13.449765 6.248119 7.400133 4.270771 0.000000 36 H 8.658572 6.852049 5.458622 4.524224 5.861570 37 H 6.614812 10.736784 7.233190 7.071238 10.193291 38 H 4.586666 12.542875 9.258070 8.942313 11.559348 39 H 2.679547 14.679753 11.596347 11.124756 13.283196 40 H 2.681472 13.369778 11.384315 10.380568 11.221578 41 H 4.602936 10.954611 8.963131 7.968213 9.091436 42 H 10.904447 4.601817 3.843737 4.546295 6.153220 43 H 10.678926 5.144807 2.777611 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551792 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080199 8.491974 10.401369 8.889901 43 H 3.311284 6.023449 7.659223 9.766422 9.016717 41 42 43 41 H 0.000000 42 H 6.527440 0.000000 43 H 6.649716 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098734 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859133602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000033 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2854. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3248 1007. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2610 1225. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000544 -0.000000131 -0.000000157 2 9 -0.000000595 0.000001351 0.000000348 3 9 0.000000520 0.000000106 0.000000284 4 8 -0.000000609 0.000000030 -0.000000295 5 1 -0.000000731 0.000000351 -0.000000146 6 7 -0.000000977 -0.000000213 -0.000000516 7 7 -0.000000342 -0.000000247 -0.000000231 8 7 -0.000000513 -0.000000275 -0.000000312 9 7 0.000000190 -0.000000041 0.000000195 10 7 0.000001416 -0.000000426 0.000000495 11 6 -0.000000692 -0.000000200 -0.000000380 12 6 -0.000000875 -0.000000255 -0.000000537 13 6 -0.000000234 -0.000000378 -0.000000346 14 6 -0.000000176 -0.000000004 -0.000000227 15 6 -0.000000164 0.000000209 0.000000144 16 6 -0.000000585 0.000000703 -0.000000047 17 6 -0.000000372 0.000001047 0.000000248 18 6 0.000000017 0.000000969 0.000000481 19 6 0.000000148 0.000000530 0.000000293 20 6 0.000000107 0.000000526 0.000000159 21 6 0.000000030 0.000000023 -0.000000104 22 6 -0.000000056 -0.000000219 -0.000000004 23 6 -0.000000251 -0.000000066 -0.000000209 24 6 0.000000113 -0.000000421 0.000000035 25 6 0.000000405 -0.000000283 0.000000041 26 6 0.000000289 -0.000000290 -0.000000009 27 6 0.000000538 -0.000000292 0.000000071 28 6 0.000000919 -0.000000343 0.000000331 29 6 0.000001054 -0.000000318 0.000000413 30 6 0.000000784 -0.000000223 0.000000275 31 6 0.000001289 -0.000000490 0.000000134 32 1 -0.000000656 -0.000000141 -0.000000341 33 1 -0.000001056 -0.000000325 -0.000000574 34 1 -0.000000744 0.000000696 0.000000002 35 1 0.000000065 0.000001230 0.000000594 36 1 0.000000300 0.000000061 0.000000117 37 1 -0.000000421 -0.000000136 -0.000000328 38 1 -0.000000031 -0.000000306 -0.000000141 39 1 0.000000453 -0.000000418 -0.000000004 40 1 0.000001376 -0.000000273 0.000000465 41 1 0.000000897 -0.000000153 0.000000298 42 1 0.000000053 -0.000000388 -0.000000152 43 1 -0.000000342 -0.000000579 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000047 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 21 22 79 DE= 6.46D-11 DEPred=-2.42D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00332 0.00478 0.00563 0.00851 Eigenvalues --- 0.01205 0.01472 0.01509 0.01620 0.01736 Eigenvalues --- 0.01760 0.01808 0.01953 0.02017 0.02019 Eigenvalues --- 0.02031 0.02062 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02141 0.02160 0.02168 0.02251 Eigenvalues --- 0.02272 0.02323 0.02397 0.02426 0.02448 Eigenvalues --- 0.02520 0.04121 0.04682 0.04853 0.05469 Eigenvalues --- 0.05759 0.06424 0.06513 0.07247 0.07582 Eigenvalues --- 0.07862 0.08210 0.09465 0.12266 0.12891 Eigenvalues --- 0.14665 0.15490 0.15809 0.15918 0.15985 Eigenvalues --- 0.15997 0.16006 0.16007 0.16030 0.16109 Eigenvalues --- 0.16249 0.17481 0.19316 0.19871 0.22011 Eigenvalues --- 0.22724 0.22940 0.23016 0.23260 0.23812 Eigenvalues --- 0.23982 0.24108 0.24349 0.24569 0.24942 Eigenvalues --- 0.25083 0.25110 0.25324 0.25752 0.26078 Eigenvalues --- 0.26760 0.28353 0.31226 0.33189 0.33687 Eigenvalues --- 0.34444 0.34717 0.35024 0.35093 0.35302 Eigenvalues --- 0.35388 0.35424 0.35501 0.35576 0.35723 Eigenvalues --- 0.35930 0.35993 0.36316 0.36967 0.38959 Eigenvalues --- 0.39371 0.39830 0.40558 0.41201 0.41931 Eigenvalues --- 0.42493 0.42556 0.44301 0.44767 0.44990 Eigenvalues --- 0.45201 0.45969 0.46125 0.46176 0.48006 Eigenvalues --- 0.48118 0.50005 0.50486 0.50603 0.51028 Eigenvalues --- 0.52488 0.53222 0.53701 0.54897 0.55517 Eigenvalues --- 0.58746 0.65031 1.25807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.27911874D-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: 0.22450 0.77550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001876 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 3.38204 0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 0.00000 2.57731 R10 2.50208 0.00000 -0.00000 0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 -0.00000 0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 -0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 -0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 0.00000 -0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 -0.00000 0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 0.00000 -0.00000 1.88340 A20 1.91404 0.00000 -0.00000 0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 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0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 -0.00000 0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 -0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 -0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 -0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 -0.00000 0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 -0.00000 0.00000 -0.00000 3.05131 D69 3.06698 0.00000 -0.00000 0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 -0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 -0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 -0.00000 0.00000 0.01317 D75 0.00444 0.00000 -0.00000 -0.00000 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0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.029280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331333 7.730132 2 9 0 -0.352821 7.444802 1.377605 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678584 5.922073 5.014923 5 1 0 1.729871 5.728165 4.974033 6 7 0 5.251784 6.053655 1.657573 7 7 0 4.960972 8.133030 2.522919 8 7 0 4.759208 7.181680 3.479124 9 7 0 1.858167 7.717756 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456856 12 6 0 4.934363 5.954317 2.939272 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174350 17 6 0 0.426772 8.133840 2.247572 18 6 0 0.414306 9.532613 2.229123 19 6 0 1.242981 10.213569 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365800 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080268 6.424620 12.164967 27 6 0 0.738722 6.893831 13.426704 28 6 0 0.581026 8.273688 13.639510 29 6 0 0.770122 9.173888 12.576462 30 6 0 1.111111 8.694465 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860728 0.503273 33 1 0 4.821114 5.044698 3.509836 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281964 10.036603 1.560093 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614395 4.611565 9.978872 38 1 0 1.200922 5.356514 12.025067 39 1 0 0.594949 6.199628 14.246747 40 1 0 0.648799 10.238581 12.741187 41 1 0 1.257393 9.383459 10.496437 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951810 6.938772 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496525 4.603851 0.969190 0.000000 6 N 6.844360 5.781459 5.693054 4.232077 4.848580 7 N 6.535209 5.479215 3.689148 4.038281 4.715014 8 N 5.306315 5.533394 3.762738 2.876506 3.677546 9 N 2.616872 7.706558 4.766963 4.229280 4.274544 10 N 9.379017 14.720972 11.618801 11.770279 11.680690 11 C 7.286917 5.605727 4.940635 4.634524 5.252147 12 C 5.562143 5.710924 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381706 3.644191 5.091526 4.872275 19 C 6.788484 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891068 2.408531 2.699341 22 C 1.789697 6.718896 4.202479 2.886050 2.998012 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095161 4.931405 4.900140 25 C 4.010474 9.852697 7.098530 6.394725 6.340078 26 C 4.697688 10.929853 8.457948 7.343725 7.253727 27 C 6.079814 12.110979 9.474137 8.687084 8.590040 28 C 6.791822 12.325317 9.328918 9.182230 9.104396 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063250 7.031744 31 C 8.218716 13.638172 10.574953 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212154 33 H 4.987843 6.089048 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021200 35 H 8.140078 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217385 3.386423 3.658141 37 H 2.427480 9.267090 7.705293 5.243159 5.129185 38 H 4.404767 10.960999 8.844521 7.186478 7.080607 39 H 6.762142 12.963932 10.500011 9.468112 9.353798 40 H 7.178476 11.744762 8.248867 9.080057 9.046615 41 H 4.991981 9.460670 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132023 16 C 4.560271 3.911295 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794627 18 C 5.985901 4.766270 5.095838 6.925849 13.779607 19 C 5.956206 4.300386 4.657750 6.205516 12.996921 20 C 5.277268 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482185 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311255 10.533168 9.463171 3.728837 4.841880 27 C 12.632738 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941680 10.131301 4.231625 3.518079 30 C 10.838352 9.618454 8.778781 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830938 13.220858 35 H 6.818779 5.660301 6.103006 7.856587 14.463853 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152598 10.589516 9.435347 4.086543 5.639627 39 H 13.423663 12.658924 11.586509 5.835936 3.498547 40 H 12.710137 11.288985 10.584230 4.868848 3.501103 41 H 10.255159 8.880150 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432299 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902262 24 C 9.063240 7.617458 5.678454 4.816679 5.815365 25 C 10.428732 9.044103 6.999568 6.188548 7.093476 26 C 11.533750 10.009429 8.122217 7.327446 8.305877 27 C 12.802686 11.334563 9.360025 8.589731 9.505049 28 C 13.076453 11.782450 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866739 38 H 11.501794 9.841119 8.166742 7.374747 8.443109 39 H 13.664599 12.114028 10.239139 9.476273 10.435231 40 H 12.512530 11.523824 9.152578 8.458813 9.015588 41 H 10.079264 9.076887 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801351 2.393780 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370083 0.000000 21 C 3.577180 4.712845 5.019999 4.303027 3.023204 22 C 4.541884 5.716473 6.141979 5.531510 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045348 10.084801 10.431880 9.819794 8.784988 27 C 10.274674 11.252018 11.508876 10.852192 9.873022 28 C 10.517031 11.393841 11.480837 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114856 9.155386 8.352700 7.427915 31 C 11.879750 12.709095 12.735163 11.964350 11.117829 32 H 5.087662 5.351758 5.605714 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882553 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086748 10.193736 10.677972 10.154983 9.078648 39 H 11.153717 12.155232 12.472558 11.858515 10.868315 40 H 9.988829 10.704914 10.538352 9.652469 8.885885 41 H 7.582830 8.384227 8.311530 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440867 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410330 33 H 4.675925 5.288492 6.624128 7.230804 8.677643 34 H 3.900276 4.641933 6.315941 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473855 3.880322 4.940239 37 H 4.855834 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866240 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912719 7.107876 43 H 2.760518 3.459559 5.192563 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025322 11.694501 33 H 9.529396 10.882531 11.446179 10.754741 9.384782 34 H 9.029301 10.313616 10.695878 9.865570 8.517191 35 H 11.285630 12.318087 12.237848 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579062 8.554576 7.265400 43 H 7.692818 8.944002 9.302254 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085429 5.297137 3.913834 0.000000 35 H 13.449752 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458622 4.524223 5.861569 37 H 6.614814 10.736785 7.233193 7.071234 10.193285 38 H 4.586665 12.542888 9.258087 8.942294 11.559319 39 H 2.679547 14.679763 11.596361 11.124739 13.283167 40 H 2.681472 13.369770 11.384308 10.380575 11.221585 41 H 4.602936 10.954601 8.963121 7.968223 9.091450 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562820 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491995 10.401386 8.889888 43 H 3.311284 6.023454 7.659250 9.766444 9.016704 41 42 43 41 H 0.000000 42 H 6.527423 0.000000 43 H 6.649698 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859334503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000026 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2183 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000477 -0.000000146 -0.000000351 2 9 -0.000000661 0.000001304 0.000000274 3 9 0.000000366 -0.000000018 0.000000136 4 8 -0.000000641 0.000000053 -0.000000254 5 1 -0.000000710 0.000000341 -0.000000157 6 7 -0.000001004 -0.000000206 -0.000000495 7 7 -0.000000343 -0.000000211 -0.000000298 8 7 -0.000000499 -0.000000295 -0.000000315 9 7 0.000000246 -0.000000107 0.000000031 10 7 0.000001435 -0.000000443 0.000000450 11 6 -0.000000670 -0.000000181 -0.000000359 12 6 -0.000000867 -0.000000316 -0.000000538 13 6 -0.000000256 -0.000000344 -0.000000249 14 6 -0.000000258 0.000000024 -0.000000140 15 6 -0.000000246 0.000000513 0.000000008 16 6 -0.000000452 0.000000696 0.000000124 17 6 -0.000000382 0.000000961 0.000000253 18 6 0.000000045 0.000001132 0.000000477 19 6 0.000000300 0.000000355 0.000000458 20 6 0.000000179 0.000000494 0.000000233 21 6 0.000000032 -0.000000025 -0.000000061 22 6 -0.000000061 -0.000000046 -0.000000016 23 6 -0.000000294 -0.000000166 -0.000000105 24 6 0.000000116 -0.000000198 0.000000011 25 6 0.000000402 -0.000000235 0.000000071 26 6 0.000000291 -0.000000311 -0.000000007 27 6 0.000000558 -0.000000368 0.000000086 28 6 0.000000937 -0.000000327 0.000000266 29 6 0.000001054 -0.000000287 0.000000336 30 6 0.000000782 -0.000000223 0.000000256 31 6 0.000001225 -0.000000421 0.000000320 32 1 -0.000000654 -0.000000142 -0.000000339 33 1 -0.000001054 -0.000000307 -0.000000587 34 1 -0.000000757 0.000000690 -0.000000032 35 1 0.000000029 0.000001245 0.000000552 36 1 0.000000311 -0.000000038 0.000000117 37 1 -0.000000439 -0.000000236 -0.000000260 38 1 -0.000000004 -0.000000342 -0.000000147 39 1 0.000000467 -0.000000427 0.000000022 40 1 0.000001354 -0.000000271 0.000000472 41 1 0.000000876 -0.000000170 0.000000302 42 1 0.000000044 -0.000000421 -0.000000164 43 1 -0.000000321 -0.000000581 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000027 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 21 22 80 DE= -3.41D-11 DEPred=-1.03D-11 R= 3.31D+00 Trust test= 3.31D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00321 0.00478 0.00568 0.00839 Eigenvalues --- 0.01194 0.01473 0.01513 0.01617 0.01736 Eigenvalues --- 0.01760 0.01810 0.01952 0.02016 0.02018 Eigenvalues --- 0.02024 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02168 0.02250 Eigenvalues --- 0.02302 0.02322 0.02397 0.02424 0.02448 Eigenvalues --- 0.02523 0.04122 0.04679 0.04848 0.05469 Eigenvalues --- 0.05771 0.06412 0.06461 0.07215 0.07552 Eigenvalues --- 0.07830 0.08209 0.09453 0.12118 0.12815 Eigenvalues --- 0.14596 0.15445 0.15784 0.15911 0.15985 Eigenvalues --- 0.15997 0.16006 0.16006 0.16026 0.16110 Eigenvalues --- 0.16237 0.17475 0.19182 0.19793 0.22009 Eigenvalues --- 0.22719 0.22918 0.23006 0.23258 0.23811 Eigenvalues --- 0.23979 0.24113 0.24333 0.24572 0.24942 Eigenvalues --- 0.25087 0.25111 0.25319 0.25752 0.26067 Eigenvalues --- 0.26743 0.28357 0.31174 0.33201 0.33656 Eigenvalues --- 0.34441 0.34731 0.35022 0.35106 0.35300 Eigenvalues --- 0.35388 0.35425 0.35494 0.35578 0.35729 Eigenvalues --- 0.35904 0.35986 0.36288 0.36938 0.38921 Eigenvalues --- 0.39348 0.39825 0.40499 0.41239 0.41925 Eigenvalues --- 0.42491 0.42650 0.44264 0.44758 0.44976 Eigenvalues --- 0.45196 0.45943 0.46113 0.46178 0.47988 Eigenvalues --- 0.48086 0.49778 0.50487 0.50654 0.51026 Eigenvalues --- 0.52482 0.53189 0.53736 0.54880 0.55614 Eigenvalues --- 0.58713 0.64976 1.25803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.53175485D-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: 0.85285 0.14715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 -0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 -0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 -0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 -0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 -0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 -0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 -0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 -0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.081249D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178100 5.331333 7.730132 2 9 0 -0.352821 7.444804 1.377605 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678583 5.922073 5.014923 5 1 0 1.729870 5.728165 4.974033 6 7 0 5.251784 6.053654 1.657573 7 7 0 4.960973 8.133029 2.522919 8 7 0 4.759208 7.181679 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158444 15.995533 11 6 0 5.252197 7.403792 1.456856 12 6 0 4.934362 5.954315 2.939272 13 6 0 4.383980 7.547943 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413929 3.174350 17 6 0 0.426772 8.133842 2.247572 18 6 0 0.414307 9.532615 2.229123 19 6 0 1.242983 10.213569 3.107055 20 6 0 2.014234 9.506329 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593915 23 6 0 1.757064 5.490075 9.365800 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080273 6.424620 12.164968 27 6 0 0.738727 6.893831 13.426705 28 6 0 0.581026 8.273688 13.639510 29 6 0 0.770117 9.173888 12.576461 30 6 0 1.111106 8.694464 11.319395 31 6 0 0.228226 8.761943 14.939584 32 1 0 5.478916 7.860726 0.503273 33 1 0 4.821113 5.044697 3.509836 34 1 0 1.144093 6.332388 3.136362 35 1 0 -0.281963 10.036605 1.560093 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614394 4.611565 9.978872 38 1 0 1.200931 5.356514 12.025069 39 1 0 0.594958 6.199628 14.246749 40 1 0 0.648790 10.238580 12.741185 41 1 0 1.257384 9.383458 10.496435 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951810 6.938771 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781460 5.693053 4.232077 4.848581 7 N 6.535209 5.479216 3.689148 4.038281 4.715015 8 N 5.306314 5.533395 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766964 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633683 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490221 6.637305 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852698 7.098531 6.394726 6.340078 26 C 4.697688 10.929856 8.457949 7.343725 7.253728 27 C 6.079814 12.110981 9.474138 8.687085 8.590040 28 C 6.791823 12.325317 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119339 8.449462 8.401847 30 C 5.033084 10.126397 6.915316 7.063251 7.031743 31 C 8.218716 13.638173 10.574954 10.609808 10.524777 32 H 8.337908 5.911565 5.522703 5.652895 6.212154 33 H 4.987843 6.089049 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705295 5.243160 5.129185 38 H 4.404768 10.961004 8.844522 7.186478 7.080608 39 H 6.762143 12.963936 10.500011 9.468113 9.353799 40 H 7.178476 11.744759 8.248868 9.080057 9.046614 41 H 4.991981 9.460666 5.975850 6.636865 6.639377 42 H 4.933325 6.252553 2.346162 3.314522 4.083144 43 H 3.884062 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044815 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991040 4.691160 12.132024 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287345 4.542554 4.603622 6.676114 13.794627 18 C 5.985902 4.766270 5.095838 6.925849 13.779608 19 C 5.956205 4.300385 4.657749 6.205516 12.996922 20 C 5.277267 3.567314 3.633363 5.090813 12.186708 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482185 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058386 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311254 10.533167 9.463170 3.728837 4.841880 27 C 12.632737 11.758211 10.733196 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941681 10.131302 4.231625 3.518079 30 C 10.838353 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374659 4.264645 3.729321 5.830938 13.220857 35 H 6.818780 5.660301 6.103006 7.856587 14.463853 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152596 10.589514 9.435346 4.086543 5.639627 39 H 13.423662 12.658923 11.586507 5.835936 3.498547 40 H 12.710138 11.288987 10.584231 4.868848 3.501103 41 H 10.255160 8.880152 8.145751 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063241 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533750 10.009428 8.122216 7.327446 8.305878 27 C 12.802685 11.334562 9.360024 8.589731 9.505050 28 C 13.076453 11.782450 9.622235 8.875556 9.660750 29 C 12.118906 10.980984 8.700761 7.966991 8.645798 30 C 10.774235 9.610003 7.357422 6.590910 7.312683 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542050 5.707943 6.866740 38 H 11.501792 9.841117 8.166740 7.374747 8.443111 39 H 13.664598 12.114027 10.239137 9.476273 10.435232 40 H 12.512532 11.523825 9.152580 8.458813 9.015587 41 H 10.079265 9.076888 6.726608 5.981327 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311275 7.857962 6.714190 24 C 6.612401 7.703793 8.076886 7.457412 6.354258 25 C 7.921764 8.924994 9.178729 8.497322 7.470784 26 C 9.045350 10.084803 10.431882 9.819796 8.784989 27 C 10.274676 11.252020 11.508878 10.852194 9.873024 28 C 10.517032 11.393841 11.480838 10.730048 9.831534 29 C 9.573851 10.386796 10.359667 9.538039 8.681083 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879751 12.709096 12.735163 11.964350 11.117830 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578455 9.258270 8.873684 7.743909 38 H 9.086750 10.193740 10.677976 10.154985 9.078650 39 H 11.153720 12.155235 12.472561 11.858517 10.868317 40 H 9.988827 10.704912 10.538350 9.652468 8.885885 41 H 7.582828 8.384224 8.311527 7.435874 6.550045 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985266 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410330 33 H 4.675925 5.288492 6.624128 7.230804 8.677643 34 H 3.900276 4.641933 6.315942 6.646485 8.020029 35 H 6.056508 7.139848 9.260542 8.993839 10.036160 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912719 7.107876 43 H 2.760518 3.459559 5.192562 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546138 13.799252 14.025712 13.025323 11.694502 33 H 9.529395 10.882530 11.446179 10.754742 9.384783 34 H 9.029302 10.313617 10.695878 9.865569 8.517189 35 H 11.285633 12.318089 12.237849 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316901 9.468584 9.579062 8.554577 7.265402 43 H 7.692816 8.944000 9.302254 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085429 5.297138 3.913835 0.000000 35 H 13.449752 6.248123 7.400137 4.270772 0.000000 36 H 8.658571 6.852050 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233193 7.071234 10.193286 38 H 4.586665 12.542887 9.258085 8.942297 11.559323 39 H 2.679547 14.679762 11.596359 11.124741 13.283171 40 H 2.681472 13.369771 11.384309 10.380572 11.221582 41 H 4.602936 10.954603 8.963123 7.968220 9.091447 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562820 6.342402 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491993 10.401384 8.889891 43 H 3.311284 6.023454 7.659247 9.766442 9.016707 41 42 43 41 H 0.000000 42 H 6.527426 0.000000 43 H 6.649701 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858822227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2862 2613. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000503 -0.000000072 -0.000000246 2 9 -0.000000670 0.000001283 0.000000264 3 9 0.000000467 0.000000059 0.000000234 4 8 -0.000000667 0.000000100 -0.000000243 5 1 -0.000000699 0.000000332 -0.000000165 6 7 -0.000000990 -0.000000225 -0.000000550 7 7 -0.000000359 -0.000000255 -0.000000232 8 7 -0.000000491 -0.000000290 -0.000000353 9 7 0.000000245 -0.000000117 0.000000037 10 7 0.000001446 -0.000000460 0.000000407 11 6 -0.000000665 -0.000000185 -0.000000374 12 6 -0.000000888 -0.000000243 -0.000000472 13 6 -0.000000240 -0.000000348 -0.000000252 14 6 -0.000000279 0.000000012 -0.000000103 15 6 -0.000000171 0.000000333 0.000000099 16 6 -0.000000468 0.000000680 0.000000083 17 6 -0.000000372 0.000001013 0.000000267 18 6 -0.000000023 0.000000966 0.000000417 19 6 0.000000242 0.000000716 0.000000382 20 6 0.000000156 0.000000353 0.000000229 21 6 0.000000009 -0.000000047 0.000000014 22 6 -0.000000033 -0.000000094 -0.000000091 23 6 -0.000000264 -0.000000193 -0.000000223 24 6 0.000000118 -0.000000169 -0.000000011 25 6 0.000000399 -0.000000238 0.000000075 26 6 0.000000289 -0.000000320 -0.000000017 27 6 0.000000556 -0.000000399 0.000000076 28 6 0.000000948 -0.000000369 0.000000232 29 6 0.000001065 -0.000000255 0.000000314 30 6 0.000000796 -0.000000229 0.000000233 31 6 0.000001194 -0.000000373 0.000000437 32 1 -0.000000653 -0.000000141 -0.000000350 33 1 -0.000001051 -0.000000310 -0.000000592 34 1 -0.000000757 0.000000701 -0.000000025 35 1 0.000000037 0.000001248 0.000000555 36 1 0.000000312 -0.000000066 0.000000110 37 1 -0.000000434 -0.000000211 -0.000000273 38 1 -0.000000011 -0.000000327 -0.000000145 39 1 0.000000461 -0.000000424 0.000000024 40 1 0.000001357 -0.000000260 0.000000478 41 1 0.000000879 -0.000000170 0.000000310 42 1 0.000000044 -0.000000435 -0.000000167 43 1 -0.000000330 -0.000000570 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000486 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 0.000000011 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 21 22 81 Trust test= 0.00D+00 RLast= 9.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00059 0.00321 0.00477 0.00567 0.00847 Eigenvalues --- 0.01204 0.01473 0.01510 0.01618 0.01736 Eigenvalues --- 0.01760 0.01810 0.01952 0.02017 0.02019 Eigenvalues --- 0.02030 0.02060 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02282 0.02321 0.02398 0.02425 0.02448 Eigenvalues --- 0.02523 0.04122 0.04678 0.04850 0.05468 Eigenvalues --- 0.05761 0.06424 0.06514 0.07239 0.07570 Eigenvalues --- 0.07840 0.08209 0.09461 0.12212 0.12839 Eigenvalues --- 0.14615 0.15479 0.15807 0.15912 0.15986 Eigenvalues --- 0.15996 0.16005 0.16006 0.16027 0.16107 Eigenvalues --- 0.16246 0.17464 0.19231 0.19856 0.22010 Eigenvalues --- 0.22721 0.22929 0.23007 0.23248 0.23810 Eigenvalues --- 0.23983 0.24112 0.24343 0.24569 0.24940 Eigenvalues --- 0.25083 0.25111 0.25318 0.25752 0.26072 Eigenvalues --- 0.26755 0.28347 0.31194 0.33198 0.33661 Eigenvalues --- 0.34442 0.34735 0.35023 0.35111 0.35300 Eigenvalues --- 0.35389 0.35425 0.35492 0.35577 0.35729 Eigenvalues --- 0.35908 0.35985 0.36301 0.36925 0.38951 Eigenvalues --- 0.39382 0.39798 0.40479 0.41243 0.41926 Eigenvalues --- 0.42522 0.42621 0.44284 0.44760 0.44980 Eigenvalues --- 0.45168 0.45951 0.46121 0.46178 0.48015 Eigenvalues --- 0.48088 0.49811 0.50480 0.50652 0.51025 Eigenvalues --- 0.52483 0.53219 0.53717 0.54881 0.55571 Eigenvalues --- 0.58753 0.65041 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.18420857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.87721475D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 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2.00940 0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26739 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00003 -0.00003 -3.09446 D80 0.04737 -0.00000 0.00000 -0.00003 -0.00003 0.04734 D81 0.05652 -0.00000 0.00000 -0.00003 -0.00003 0.05649 D82 -3.08486 -0.00000 0.00000 -0.00003 -0.00003 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.418486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178111 5.331332 7.730135 2 9 0 -0.352825 7.444789 1.377612 3 9 0 2.907615 10.175719 4.807865 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974036 6 7 0 5.251786 6.053663 1.657569 7 7 0 4.960969 8.133037 2.522915 8 7 0 4.759209 7.181687 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403801 1.456852 12 6 0 4.934367 5.954324 2.939269 13 6 0 4.383982 7.547950 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171941 7.413921 3.174354 17 6 0 0.426767 8.133830 2.247577 18 6 0 0.414296 9.532603 2.229127 19 6 0 1.242970 10.213562 3.107058 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757073 5.490075 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080237 6.424618 12.164960 27 6 0 0.738689 6.893830 13.426696 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770151 9.173891 12.576468 30 6 0 1.111142 8.694467 11.319402 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478908 7.860736 0.503269 33 1 0 4.821122 5.044705 3.509834 34 1 0 1.144097 6.332379 3.136367 35 1 0 -0.281978 10.036590 1.560099 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614407 4.611564 9.978874 38 1 0 1.200864 5.356510 12.025055 39 1 0 0.594890 6.199625 14.246733 40 1 0 0.648852 10.238586 12.741197 41 1 0 1.257448 9.383462 10.496449 42 1 0 4.635617 8.596732 4.966887 43 1 0 4.951816 6.938780 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693053 4.232077 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715015 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274542 10 N 9.379018 14.720965 11.618799 11.770279 11.680688 11 C 7.286918 5.605728 4.940634 4.634524 5.252147 12 C 5.562145 5.710924 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202479 2.886050 2.998011 23 C 1.696432 8.490216 6.637304 4.468328 4.398299 24 C 2.575641 8.621216 6.095161 4.931405 4.900138 25 C 4.010474 9.852691 7.098530 6.394726 6.340076 26 C 4.697688 10.929835 8.457950 7.343725 7.253721 27 C 6.079815 12.110961 9.474138 8.687085 8.590034 28 C 6.791823 12.325310 9.328916 9.182231 9.104395 29 C 6.343072 11.387065 8.119335 8.449462 8.401851 30 C 5.033084 10.126405 6.915312 7.063251 7.031747 31 C 8.218717 13.638165 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522703 5.652895 6.212154 33 H 4.987845 6.089047 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267086 7.705294 5.243160 5.129184 38 H 4.404769 10.960972 8.844525 7.186479 7.080596 39 H 6.762143 12.963907 10.500013 9.468112 9.353790 40 H 7.178476 11.744775 8.248862 9.080057 9.046620 41 H 4.991981 9.460688 5.975844 6.636865 6.639387 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794620 18 C 5.985901 4.766270 5.095838 6.925846 13.779600 19 C 5.956205 4.300386 4.657750 6.205513 12.996915 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482188 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058388 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311264 10.533176 9.463181 3.728838 4.841880 27 C 12.632746 11.758219 10.733205 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208326 10.941675 10.131297 4.231624 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856583 14.463843 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724824 38 H 11.152612 10.589530 9.435363 4.086545 5.639627 39 H 13.423675 12.658935 11.586521 5.835936 3.498547 40 H 12.710129 11.288976 10.584220 4.868846 3.501103 41 H 10.255149 8.880139 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856055 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617461 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533758 10.009439 8.122228 7.327447 8.305871 27 C 12.802693 11.334571 9.360034 8.589732 9.505044 28 C 13.076454 11.782453 9.622237 8.875555 9.660747 29 C 12.118901 10.980979 8.700755 7.966990 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312685 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501808 9.841135 8.166759 7.374750 8.443102 39 H 13.664610 12.114041 10.239152 9.476274 10.435224 40 H 12.512521 11.523816 9.152568 8.458810 9.015590 41 H 10.079253 9.076877 6.726593 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311270 7.857959 6.714188 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178723 8.497317 7.470781 26 C 9.045337 10.084786 10.431865 9.819784 8.784983 27 C 10.274664 11.252004 11.508862 10.852182 9.873017 28 C 10.517027 11.393835 11.480830 10.730042 9.831530 29 C 9.573854 10.386801 10.359670 9.538039 8.681082 30 C 8.245320 9.114861 9.155390 8.352702 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086732 10.193715 10.677951 10.154969 9.078642 39 H 11.153703 12.155212 12.472538 11.858502 10.868308 40 H 9.988836 10.704924 10.538360 9.652473 8.885886 41 H 7.582841 8.384241 8.311543 7.435884 6.550049 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288494 6.624131 7.230807 8.677646 34 H 3.900275 4.641932 6.315939 6.646482 8.020025 35 H 6.056508 7.139846 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546146 13.799259 14.025713 13.025318 11.694496 33 H 9.529406 10.882540 11.446183 10.754738 9.384779 34 H 9.029290 10.313605 10.695874 9.865573 8.517195 35 H 11.285612 12.318069 12.237840 11.100072 9.949175 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316914 9.468595 9.579064 8.554570 7.265393 43 H 7.692834 8.944016 9.302258 8.487183 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085425 5.297138 3.913834 0.000000 35 H 13.449743 6.248123 7.400136 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614817 10.736787 7.233196 7.071231 10.193281 38 H 4.586665 12.542901 9.258104 8.942277 11.559294 39 H 2.679547 14.679773 11.596374 11.124725 13.283143 40 H 2.681472 13.369761 11.384301 10.380582 11.221595 41 H 4.602936 10.954591 8.963112 7.968234 9.091466 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492015 10.401401 8.889875 43 H 3.311284 6.023458 7.659276 9.766464 9.016691 41 42 43 41 H 0.000000 42 H 6.527406 0.000000 43 H 6.649679 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859543734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000484 -0.000000101 -0.000000275 2 9 -0.000000661 0.000001292 0.000000267 3 9 0.000000445 0.000000048 0.000000208 4 8 -0.000000652 0.000000095 -0.000000229 5 1 -0.000000704 0.000000336 -0.000000164 6 7 -0.000001000 -0.000000198 -0.000000516 7 7 -0.000000361 -0.000000243 -0.000000260 8 7 -0.000000497 -0.000000291 -0.000000327 9 7 0.000000243 -0.000000118 0.000000061 10 7 0.000001442 -0.000000449 0.000000434 11 6 -0.000000654 -0.000000187 -0.000000392 12 6 -0.000000878 -0.000000281 -0.000000495 13 6 -0.000000244 -0.000000353 -0.000000255 14 6 -0.000000259 -0.000000007 -0.000000105 15 6 -0.000000198 0.000000403 0.000000065 16 6 -0.000000476 0.000000684 0.000000088 17 6 -0.000000387 0.000000985 0.000000262 18 6 -0.000000004 0.000001027 0.000000429 19 6 0.000000264 0.000000600 0.000000407 20 6 0.000000152 0.000000394 0.000000219 21 6 0.000000017 -0.000000048 -0.000000026 22 6 -0.000000059 -0.000000086 -0.000000059 23 6 -0.000000287 -0.000000174 -0.000000174 24 6 0.000000122 -0.000000179 -0.000000028 25 6 0.000000406 -0.000000239 0.000000078 26 6 0.000000286 -0.000000311 -0.000000012 27 6 0.000000562 -0.000000362 0.000000087 28 6 0.000000945 -0.000000350 0.000000251 29 6 0.000001048 -0.000000281 0.000000340 30 6 0.000000789 -0.000000232 0.000000244 31 6 0.000001211 -0.000000409 0.000000343 32 1 -0.000000652 -0.000000139 -0.000000344 33 1 -0.000001053 -0.000000311 -0.000000589 34 1 -0.000000756 0.000000700 -0.000000030 35 1 0.000000038 0.000001245 0.000000558 36 1 0.000000318 -0.000000052 0.000000110 37 1 -0.000000435 -0.000000211 -0.000000271 38 1 0.000000002 -0.000000332 -0.000000147 39 1 0.000000469 -0.000000421 0.000000021 40 1 0.000001350 -0.000000268 0.000000473 41 1 0.000000871 -0.000000170 0.000000304 42 1 0.000000044 -0.000000428 -0.000000161 43 1 -0.000000321 -0.000000578 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000009 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 21 22 82 DE= -4.09D-11 DEPred=-1.42D-12 R= 2.89D+01 Trust test= 2.89D+01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00064 0.00317 0.00475 0.00569 0.00845 Eigenvalues --- 0.01199 0.01474 0.01511 0.01617 0.01736 Eigenvalues --- 0.01760 0.01810 0.01952 0.02016 0.02018 Eigenvalues --- 0.02026 0.02057 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02292 0.02322 0.02397 0.02424 0.02447 Eigenvalues --- 0.02524 0.04118 0.04675 0.04849 0.05469 Eigenvalues --- 0.05762 0.06425 0.06493 0.07220 0.07555 Eigenvalues --- 0.07834 0.08209 0.09459 0.12164 0.12814 Eigenvalues --- 0.14593 0.15469 0.15795 0.15911 0.15985 Eigenvalues --- 0.15997 0.16006 0.16006 0.16027 0.16109 Eigenvalues --- 0.16242 0.17461 0.19176 0.19843 0.22008 Eigenvalues --- 0.22720 0.22920 0.22997 0.23256 0.23812 Eigenvalues --- 0.23980 0.24113 0.24341 0.24570 0.24939 Eigenvalues --- 0.25086 0.25111 0.25312 0.25752 0.26082 Eigenvalues --- 0.26747 0.28356 0.31196 0.33201 0.33666 Eigenvalues --- 0.34441 0.34727 0.35023 0.35107 0.35300 Eigenvalues --- 0.35389 0.35426 0.35494 0.35577 0.35729 Eigenvalues --- 0.35911 0.35988 0.36297 0.36940 0.38938 Eigenvalues --- 0.39378 0.39814 0.40501 0.41230 0.41926 Eigenvalues --- 0.42520 0.42582 0.44277 0.44758 0.44977 Eigenvalues --- 0.45155 0.45952 0.46121 0.46180 0.48014 Eigenvalues --- 0.48083 0.49809 0.50486 0.50631 0.51031 Eigenvalues --- 0.52475 0.53197 0.53716 0.54900 0.55554 Eigenvalues --- 0.58732 0.65012 1.25791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.65650554D-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= 6.38103962D-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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 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0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00004 0.00004 -3.09442 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05649 0.00000 0.00000 0.00004 0.00004 0.05653 D82 -3.08490 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.596140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730132 2 9 0 -0.352818 7.444808 1.377602 3 9 0 2.907626 10.175719 4.807866 4 8 0 2.678580 5.922072 5.014923 5 1 0 1.729866 5.728166 4.974032 6 7 0 5.251782 6.053653 1.657573 7 7 0 4.960975 8.133028 2.522921 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252198 7.403792 1.456858 12 6 0 4.934360 5.954314 2.939272 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174348 17 6 0 0.426775 8.133844 2.247569 18 6 0 0.414311 9.532617 2.229121 19 6 0 1.242987 10.213571 3.107054 20 6 0 2.014236 9.506329 3.991423 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757060 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080284 6.424621 12.164971 27 6 0 0.738739 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770107 9.173887 12.576460 30 6 0 1.111096 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860726 0.503275 33 1 0 4.821108 5.044695 3.509835 34 1 0 1.144092 6.332389 3.136361 35 1 0 -0.281957 10.036609 1.560090 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200951 5.356516 12.025074 39 1 0 0.594978 6.199629 14.246754 40 1 0 0.648773 10.238579 12.741182 41 1 0 1.257365 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951808 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781457 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306314 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706560 4.766964 4.229280 4.274544 10 N 9.379017 14.720977 11.618803 11.770279 11.680690 11 C 7.286917 5.605727 4.940633 4.634525 5.252148 12 C 5.562143 5.710923 5.041781 3.065601 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862503 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490222 6.637305 4.468328 4.398301 24 C 2.575641 8.621224 6.095162 4.931405 4.900140 25 C 4.010474 9.852701 7.098531 6.394725 6.340079 26 C 4.697687 10.929863 8.457949 7.343725 7.253730 27 C 6.079813 12.110988 9.474138 8.687084 8.590043 28 C 6.791822 12.325321 9.328919 9.182230 9.104397 29 C 6.343071 11.387058 8.119341 8.449462 8.401847 30 C 5.033084 10.126396 6.915317 7.063250 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524779 32 H 8.337908 5.911564 5.522702 5.652896 6.212155 33 H 4.987843 6.089046 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705295 5.243160 5.129186 38 H 4.404767 10.961014 8.844520 7.186478 7.080612 39 H 6.762142 12.963945 10.500011 9.468112 9.353803 40 H 7.178476 11.744756 8.248870 9.080057 9.046613 41 H 4.991981 9.460661 5.975852 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670245 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691161 12.132025 16 C 4.560270 3.911295 3.607673 5.631029 12.997696 17 C 5.287343 4.542553 4.603621 6.676116 13.794631 18 C 5.985899 4.766269 5.095837 6.925851 13.779612 19 C 5.956203 4.300384 4.657748 6.205517 12.996925 20 C 5.277266 3.567313 3.633362 5.090813 12.186709 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312073 7.791438 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368624 8.378146 2.445863 5.401555 26 C 11.311252 10.533164 9.463167 3.728837 4.841880 27 C 12.632735 11.758208 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618456 8.778784 2.843844 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374657 4.264645 3.729321 5.830940 13.220860 35 H 6.818777 5.660300 6.103005 7.856589 14.463858 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724820 38 H 11.152592 10.589509 9.435340 4.086543 5.639627 39 H 13.423659 12.658919 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868849 3.501103 41 H 10.255164 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761765 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655278 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999567 6.188548 7.093478 26 C 11.533747 10.009426 8.122213 7.327445 8.305880 27 C 12.802683 11.334560 9.360021 8.589731 9.505052 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542049 5.707943 6.866741 38 H 11.501788 9.841113 8.166734 7.374745 8.443114 39 H 13.664595 12.114023 10.239133 9.476272 10.435235 40 H 12.512534 11.523828 9.152584 8.458814 9.015587 41 H 10.079268 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541885 5.716474 6.141980 5.531511 4.326480 23 C 6.509812 7.708980 8.311276 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924996 9.178731 8.497324 7.470785 26 C 9.045354 10.084809 10.431888 9.819800 8.784991 27 C 10.274680 11.252026 11.508884 10.852198 9.873026 28 C 10.517034 11.393844 11.480841 10.730051 9.831536 29 C 9.573851 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352700 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087662 5.351758 5.605712 5.500787 5.184516 33 H 4.363743 5.517819 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086756 10.193748 10.677983 10.154990 9.078652 39 H 11.153725 12.155242 12.472569 11.858523 10.868319 40 H 9.988826 10.704910 10.538348 9.652468 8.885885 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192561 5.362184 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694503 33 H 9.529393 10.882528 11.446179 10.754744 9.384785 34 H 9.029307 10.313621 10.695880 9.865569 8.517189 35 H 11.285639 12.318096 12.237853 11.100069 9.949168 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265403 43 H 7.692811 8.943996 9.302253 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297138 3.913833 0.000000 35 H 13.449757 6.248120 7.400134 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614813 10.736786 7.233194 7.071235 10.193287 38 H 4.586665 12.542883 9.258081 8.942303 11.559333 39 H 2.679547 14.679759 11.596356 11.124747 13.283180 40 H 2.681472 13.369774 11.384313 10.380571 11.221580 41 H 4.602936 10.954606 8.963127 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080201 8.491985 10.401378 8.889894 43 H 3.311284 6.023453 7.659238 9.766435 9.016712 41 42 43 41 H 0.000000 42 H 6.527431 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858918943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000038 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2186 1853. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 3 cycles NFock= 3 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 -0.000000508 -0.000000079 -0.000000297 2 9 -0.000000639 0.000001310 0.000000300 3 9 0.000000566 0.000000127 0.000000321 4 8 -0.000000641 0.000000097 -0.000000277 5 1 -0.000000723 0.000000316 -0.000000158 6 7 -0.000000968 -0.000000247 -0.000000568 7 7 -0.000000349 -0.000000294 -0.000000211 8 7 -0.000000482 -0.000000252 -0.000000391 9 7 0.000000263 -0.000000056 -0.000000088 10 7 0.000001427 -0.000000441 0.000000457 11 6 -0.000000694 -0.000000150 -0.000000349 12 6 -0.000000892 -0.000000237 -0.000000456 13 6 -0.000000280 -0.000000369 -0.000000292 14 6 -0.000000247 0.000000128 -0.000000142 15 6 -0.000000185 0.000000223 0.000000098 16 6 -0.000000459 0.000000745 0.000000093 17 6 -0.000000342 0.000001108 0.000000273 18 6 0.000000037 0.000001033 0.000000495 19 6 0.000000157 0.000000460 0.000000295 20 6 0.000000009 0.000000367 0.000000096 21 6 0.000000015 -0.000000056 -0.000000044 22 6 -0.000000045 -0.000000080 -0.000000007 23 6 -0.000000242 -0.000000254 -0.000000203 24 6 0.000000112 -0.000000206 0.000000030 25 6 0.000000384 -0.000000218 0.000000092 26 6 0.000000266 -0.000000351 0.000000080 27 6 0.000000515 -0.000000224 0.000000128 28 6 0.000000919 -0.000000353 0.000000334 29 6 0.000001049 -0.000000346 0.000000459 30 6 0.000000789 -0.000000155 0.000000256 31 6 0.000001286 -0.000000487 0.000000137 32 1 -0.000000653 -0.000000146 -0.000000350 33 1 -0.000001053 -0.000000324 -0.000000584 34 1 -0.000000757 0.000000704 -0.000000013 35 1 0.000000062 0.000001220 0.000000592 36 1 0.000000306 -0.000000043 0.000000116 37 1 -0.000000442 -0.000000246 -0.000000246 38 1 -0.000000021 -0.000000351 -0.000000161 39 1 0.000000460 -0.000000419 -0.000000017 40 1 0.000001375 -0.000000279 0.000000457 41 1 0.000000897 -0.000000168 0.000000291 42 1 0.000000055 -0.000000434 -0.000000164 43 1 -0.000000328 -0.000000575 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000041 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 21 22 83 DE= 4.18D-11 DEPred=-2.60D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00050 0.00338 0.00477 0.00564 0.00849 Eigenvalues --- 0.01203 0.01473 0.01510 0.01620 0.01736 Eigenvalues --- 0.01760 0.01808 0.01953 0.02017 0.02019 Eigenvalues --- 0.02032 0.02062 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02142 0.02160 0.02168 0.02251 Eigenvalues --- 0.02275 0.02323 0.02400 0.02427 0.02448 Eigenvalues --- 0.02523 0.04124 0.04682 0.04850 0.05472 Eigenvalues --- 0.05763 0.06428 0.06504 0.07252 0.07603 Eigenvalues --- 0.07861 0.08210 0.09462 0.12184 0.12845 Eigenvalues --- 0.14688 0.15489 0.15807 0.15913 0.15987 Eigenvalues --- 0.15997 0.16006 0.16006 0.16028 0.16108 Eigenvalues --- 0.16245 0.17457 0.19388 0.19872 0.22009 Eigenvalues --- 0.22726 0.22922 0.22996 0.23256 0.23819 Eigenvalues --- 0.23980 0.24112 0.24348 0.24565 0.24941 Eigenvalues --- 0.25083 0.25111 0.25330 0.25751 0.26072 Eigenvalues --- 0.26773 0.28354 0.31201 0.33206 0.33686 Eigenvalues --- 0.34443 0.34732 0.35022 0.35139 0.35299 Eigenvalues --- 0.35389 0.35426 0.35502 0.35578 0.35742 Eigenvalues --- 0.35907 0.35986 0.36305 0.36964 0.38982 Eigenvalues --- 0.39383 0.39817 0.40559 0.41173 0.41925 Eigenvalues --- 0.42503 0.42628 0.44282 0.44757 0.44984 Eigenvalues --- 0.45155 0.45953 0.46117 0.46183 0.48065 Eigenvalues --- 0.48334 0.49894 0.50493 0.50618 0.51049 Eigenvalues --- 0.52467 0.53316 0.53712 0.54964 0.55553 Eigenvalues --- 0.58754 0.65061 1.25802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.87194800D-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: 0.25094 0.74906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002032 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 3.38204 0.00000 -0.00000 0.00000 -0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 -0.00000 0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 -0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 0.00000 2.62447 R39 2.04840 0.00000 -0.00000 0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 -0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 -0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 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0.00000 -0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.061094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178108 5.331332 7.730134 2 9 0 -0.352824 7.444794 1.377611 3 9 0 2.907619 10.175719 4.807865 4 8 0 2.678590 5.922072 5.014924 5 1 0 1.729877 5.728162 4.974036 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058491 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939269 13 6 0 4.383982 7.547947 4.830522 14 6 0 2.867210 7.325246 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426769 8.133834 2.247576 18 6 0 0.414299 9.532607 2.229127 19 6 0 1.242974 10.213564 3.107058 20 6 0 2.014230 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175587 7.115836 7.593916 23 6 0 1.757070 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080248 6.424619 12.164963 27 6 0 0.738701 6.893830 13.426699 28 6 0 0.581024 8.273690 13.639509 29 6 0 0.770140 9.173890 12.576465 30 6 0 1.111130 8.694466 11.319399 31 6 0 0.228223 8.761946 14.939582 32 1 0 5.478910 7.860734 0.503270 33 1 0 4.821120 5.044702 3.509833 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281973 10.036595 1.560098 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614402 4.611564 9.978874 38 1 0 1.200886 5.356511 12.025060 39 1 0 0.594912 6.199627 14.246739 40 1 0 0.648832 10.238585 12.741193 41 1 0 1.257428 9.383461 10.496444 42 1 0 4.635618 8.596729 4.966888 43 1 0 4.951815 6.938776 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232077 4.848581 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677547 9 N 2.616872 7.706555 4.766963 4.229280 4.274542 10 N 9.379018 14.720966 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381705 3.644191 5.091526 4.872275 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490217 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929841 8.457950 7.343725 7.253723 27 C 6.079814 12.110967 9.474138 8.687085 8.590036 28 C 6.791823 12.325311 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119337 8.449462 8.401850 30 C 5.033084 10.126402 6.915314 7.063251 7.031746 31 C 8.218717 13.638166 10.574952 10.609808 10.524777 32 H 8.337910 5.911565 5.522702 5.652895 6.212154 33 H 4.987846 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267087 7.705295 5.243160 5.129184 38 H 4.404768 10.960981 8.844524 7.186479 7.080600 39 H 6.762143 12.963915 10.500012 9.468113 9.353793 40 H 7.178476 11.744768 8.248864 9.080057 9.046618 41 H 4.991981 9.460680 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413806 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956204 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567313 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482188 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311262 10.533173 9.463178 3.728837 4.841880 27 C 12.632744 11.758217 10.733203 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208328 10.941676 10.131299 4.231624 3.518079 30 C 10.838350 9.618450 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022345 34 H 4.374658 4.264645 3.729322 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463845 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195342 8.898965 7.664340 3.347441 7.724823 38 H 11.152608 10.589526 9.435358 4.086545 5.639627 39 H 13.423672 12.658931 11.586518 5.835936 3.498547 40 H 12.710133 11.288979 10.584224 4.868847 3.501103 41 H 10.255153 8.880143 8.145742 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563716 2.581085 3.655276 23 C 8.856055 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617461 5.678457 4.816679 5.815364 25 C 10.428734 9.044106 6.999571 6.188548 7.093475 26 C 11.533756 10.009437 8.122225 7.327447 8.305873 27 C 12.802691 11.334569 9.360032 8.589732 9.505045 28 C 13.076454 11.782453 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707944 6.866739 38 H 11.501803 9.841130 8.166753 7.374749 8.443105 39 H 13.664607 12.114037 10.239148 9.476274 10.435226 40 H 12.512525 11.523820 9.152572 8.458811 9.015589 41 H 10.079257 9.076881 6.726598 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921761 8.924989 9.178724 8.497318 7.470782 26 C 9.045341 10.084791 10.431870 9.819787 8.784985 27 C 10.274667 11.252009 11.508866 10.852185 9.873019 28 C 10.517028 11.393836 11.480832 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879747 12.709090 12.735157 11.964345 11.117826 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578451 9.258266 8.873681 7.743907 38 H 9.086737 10.193722 10.677958 10.154974 9.078644 39 H 11.153708 12.155218 12.472545 11.858506 10.868311 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582836 8.384235 8.311537 7.435880 6.550047 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624132 7.230807 8.677647 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260537 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912721 7.107878 43 H 2.760519 3.459561 5.192566 5.362190 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546144 13.799257 14.025712 13.025319 11.694498 33 H 9.529404 10.882538 11.446183 10.754741 9.384781 34 H 9.029293 10.313608 10.695875 9.865571 8.517192 35 H 11.285618 12.318074 12.237842 11.100070 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316910 9.468592 9.579063 8.554572 7.265396 43 H 7.692829 8.944012 9.302258 8.487187 7.160047 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085426 5.297138 3.913835 0.000000 35 H 13.449744 6.248122 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458623 4.524223 5.861568 37 H 6.614816 10.736787 7.233196 7.071232 10.193281 38 H 4.586665 12.542897 9.258099 8.942283 11.559303 39 H 2.679547 14.679770 11.596371 11.124729 13.283151 40 H 2.681472 13.369764 11.384305 10.380578 11.221590 41 H 4.602936 10.954595 8.963117 7.968229 9.091458 42 H 10.904451 4.601817 3.843737 4.546296 6.153222 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666473 2.452326 0.000000 40 H 6.562817 6.342405 4.965103 4.310772 0.000000 41 H 4.130468 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492008 10.401396 8.889880 43 H 3.311284 6.023457 7.659268 9.766458 9.016697 41 42 43 41 H 0.000000 42 H 6.527412 0.000000 43 H 6.649687 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859383580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2861. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2880 135. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2361 1476. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000502 -0.000000098 -0.000000258 2 9 -0.000000688 0.000001268 0.000000240 3 9 0.000000372 -0.000000015 0.000000152 4 8 -0.000000667 0.000000064 -0.000000254 5 1 -0.000000687 0.000000346 -0.000000161 6 7 -0.000001001 -0.000000203 -0.000000503 7 7 -0.000000348 -0.000000201 -0.000000272 8 7 -0.000000497 -0.000000312 -0.000000330 9 7 0.000000234 -0.000000160 0.000000097 10 7 0.000001434 -0.000000442 0.000000452 11 6 -0.000000664 -0.000000211 -0.000000375 12 6 -0.000000874 -0.000000294 -0.000000523 13 6 -0.000000239 -0.000000325 -0.000000234 14 6 -0.000000291 -0.000000029 -0.000000086 15 6 -0.000000173 0.000000476 0.000000080 16 6 -0.000000459 0.000000653 0.000000104 17 6 -0.000000407 0.000000903 0.000000243 18 6 -0.000000039 0.000001019 0.000000384 19 6 0.000000349 0.000000727 0.000000506 20 6 0.000000230 0.000000396 0.000000278 21 6 0.000000012 -0.000000021 0.000000009 22 6 -0.000000036 -0.000000077 -0.000000091 23 6 -0.000000275 -0.000000143 -0.000000184 24 6 0.000000122 -0.000000170 -0.000000026 25 6 0.000000405 -0.000000246 0.000000056 26 6 0.000000299 -0.000000307 -0.000000039 27 6 0.000000559 -0.000000380 0.000000080 28 6 0.000000939 -0.000000331 0.000000257 29 6 0.000001056 -0.000000277 0.000000326 30 6 0.000000785 -0.000000246 0.000000252 31 6 0.000001222 -0.000000416 0.000000331 32 1 -0.000000654 -0.000000140 -0.000000339 33 1 -0.000001053 -0.000000299 -0.000000593 34 1 -0.000000759 0.000000689 -0.000000030 35 1 0.000000012 0.000001263 0.000000529 36 1 0.000000313 -0.000000069 0.000000107 37 1 -0.000000431 -0.000000195 -0.000000287 38 1 -0.000000001 -0.000000323 -0.000000140 39 1 0.000000472 -0.000000426 0.000000025 40 1 0.000001348 -0.000000272 0.000000471 41 1 0.000000869 -0.000000172 0.000000309 42 1 0.000000042 -0.000000429 -0.000000169 43 1 -0.000000329 -0.000000575 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000486 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 0.000000019 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 21 22 84 DE= -2.77D-11 DEPred=-1.06D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00063 0.00319 0.00477 0.00567 0.00838 Eigenvalues --- 0.01191 0.01474 0.01513 0.01617 0.01736 Eigenvalues --- 0.01760 0.01812 0.01953 0.02015 0.02017 Eigenvalues --- 0.02021 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02307 0.02323 0.02399 0.02424 0.02447 Eigenvalues --- 0.02525 0.04118 0.04675 0.04849 0.05469 Eigenvalues --- 0.05773 0.06419 0.06460 0.07210 0.07545 Eigenvalues --- 0.07825 0.08209 0.09453 0.12126 0.12805 Eigenvalues --- 0.14569 0.15426 0.15783 0.15909 0.15984 Eigenvalues --- 0.15996 0.16005 0.16006 0.16025 0.16109 Eigenvalues --- 0.16236 0.17473 0.19149 0.19795 0.22006 Eigenvalues --- 0.22717 0.22918 0.22996 0.23264 0.23813 Eigenvalues --- 0.23978 0.24117 0.24325 0.24565 0.24939 Eigenvalues --- 0.25086 0.25112 0.25315 0.25752 0.26079 Eigenvalues --- 0.26744 0.28357 0.31177 0.33186 0.33669 Eigenvalues --- 0.34440 0.34728 0.35021 0.35091 0.35299 Eigenvalues --- 0.35388 0.35426 0.35491 0.35576 0.35718 Eigenvalues --- 0.35913 0.35988 0.36276 0.36927 0.38907 Eigenvalues --- 0.39362 0.39835 0.40498 0.41250 0.41926 Eigenvalues --- 0.42525 0.42653 0.44278 0.44737 0.44973 Eigenvalues --- 0.45145 0.45949 0.46130 0.46190 0.47983 Eigenvalues --- 0.48039 0.49756 0.50492 0.50658 0.51023 Eigenvalues --- 0.52455 0.53187 0.53759 0.54929 0.55600 Eigenvalues --- 0.58715 0.65002 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.56995319D-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: 0.71197 0.28803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000603 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 3.38204 -0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 -0.00000 -0.00000 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-0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.336950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178104 5.331332 7.730133 2 9 0 -0.352822 7.444798 1.377608 3 9 0 2.907621 10.175719 4.807865 4 8 0 2.678587 5.922072 5.014923 5 1 0 1.729874 5.728164 4.974035 6 7 0 5.251784 6.053658 1.657571 7 7 0 4.960971 8.133032 2.522917 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995532 11 6 0 5.252195 7.403796 1.456855 12 6 0 4.934364 5.954319 2.939270 13 6 0 4.383981 7.547945 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413926 3.174352 17 6 0 0.426770 8.133837 2.247574 18 6 0 0.414303 9.532610 2.229125 19 6 0 1.242978 10.213566 3.107057 20 6 0 2.014232 9.506327 3.991424 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175585 7.115836 7.593916 23 6 0 1.757068 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080259 6.424619 12.164965 27 6 0 0.738712 6.893830 13.426701 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770130 9.173889 12.576464 30 6 0 1.111120 8.694465 11.319398 31 6 0 0.228224 8.761945 14.939583 32 1 0 5.478912 7.860731 0.503271 33 1 0 4.821116 5.044700 3.509835 34 1 0 1.144095 6.332384 3.136364 35 1 0 -0.281969 10.036599 1.560096 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614399 4.611564 9.978873 38 1 0 1.200905 5.356513 12.025064 39 1 0 0.594931 6.199627 14.246743 40 1 0 0.648814 10.238583 12.741189 41 1 0 1.257409 9.383460 10.496440 42 1 0 4.635618 8.596727 4.966889 43 1 0 4.951812 6.938774 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306316 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720969 11.618801 11.770279 11.680688 11 C 7.286917 5.605728 4.940633 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490219 6.637305 4.468328 4.398299 24 C 2.575641 8.621219 6.095162 4.931405 4.900138 25 C 4.010474 9.852695 7.098531 6.394726 6.340077 26 C 4.697688 10.929847 8.457950 7.343725 7.253725 27 C 6.079814 12.110973 9.474138 8.687085 8.590038 28 C 6.791823 12.325314 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401849 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638169 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987844 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021201 35 H 8.140077 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267089 7.705295 5.243160 5.129185 38 H 4.404768 10.960991 8.844523 7.186479 7.080603 39 H 6.762143 12.963924 10.500012 9.468112 9.353796 40 H 7.178476 11.744765 8.248866 9.080057 9.046616 41 H 4.991981 9.460674 5.975848 6.636865 6.639381 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132022 16 C 4.560271 3.911296 3.607674 5.631026 12.997691 17 C 5.287344 4.542554 4.603621 6.676113 13.794624 18 C 5.985901 4.766270 5.095838 6.925848 13.779604 19 C 5.956204 4.300385 4.657749 6.205515 12.996919 20 C 5.277267 3.567314 3.633363 5.090812 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482186 8.004704 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311258 10.533171 9.463174 3.728837 4.841880 27 C 12.632741 11.758214 10.733200 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208329 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220856 35 H 6.818779 5.660301 6.103006 7.856585 14.463849 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152603 10.589521 9.435353 4.086544 5.639627 39 H 13.423667 12.658928 11.586513 5.835936 3.498547 40 H 12.710135 11.288982 10.584227 4.868847 3.501103 41 H 10.255156 8.880147 8.145745 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655277 23 C 8.856053 7.184082 5.630653 4.760318 5.902262 24 C 9.063241 7.617459 5.678456 4.816679 5.815365 25 C 10.428733 9.044105 6.999570 6.188548 7.093476 26 C 11.533753 10.009433 8.122221 7.327446 8.305875 27 C 12.802688 11.334566 9.360028 8.589732 9.505047 28 C 13.076453 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700759 7.966991 8.645798 30 C 10.774232 9.610002 7.357419 6.590909 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542051 5.707943 6.866739 38 H 11.501799 9.841125 8.166748 7.374748 8.443107 39 H 13.664603 12.114033 10.239143 9.476273 10.435229 40 H 12.512528 11.523822 9.152576 8.458812 9.015588 41 H 10.079260 9.076884 6.726602 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714189 24 C 6.612400 7.703791 8.076884 7.457411 6.354256 25 C 7.921762 8.924991 9.178726 8.497320 7.470783 26 C 9.045345 10.084796 10.431875 9.819791 8.784987 27 C 10.274671 11.252014 11.508871 10.852189 9.873021 28 C 10.517029 11.393838 11.480835 10.730045 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879748 12.709092 12.735160 11.964347 11.117828 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873682 7.743908 38 H 9.086743 10.193730 10.677966 10.154979 9.078647 39 H 11.153713 12.155225 12.472552 11.858511 10.868313 40 H 9.988831 10.704916 10.538354 9.652470 8.885885 41 H 7.582833 8.384230 8.311533 7.435878 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288493 6.624130 7.230806 8.677645 34 H 3.900275 4.641932 6.315940 6.646484 8.020027 35 H 6.056508 7.139847 9.260540 8.993836 10.036157 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106372 5.912720 7.107877 43 H 2.760519 3.459560 5.192564 5.362188 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546142 13.799255 14.025712 13.025321 11.694499 33 H 9.529400 10.882534 11.446181 10.754741 9.384782 34 H 9.029297 10.313612 10.695876 9.865570 8.517191 35 H 11.285624 12.318081 12.237845 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226475 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316907 9.468588 9.579063 8.554574 7.265398 43 H 7.692824 8.944007 9.302256 8.487188 7.160049 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085427 5.297138 3.913834 0.000000 35 H 13.449748 6.248122 7.400136 4.270772 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071233 10.193284 38 H 4.586665 12.542893 9.258093 8.942289 11.559312 39 H 2.679547 14.679767 11.596366 11.124734 13.283160 40 H 2.681472 13.369767 11.384307 10.380576 11.221587 41 H 4.602936 10.954598 8.963119 7.968226 9.091454 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963913 2.478008 42 H 2.690881 7.080203 8.492001 10.401391 8.889885 43 H 3.311284 6.023456 7.659259 9.766451 9.016701 41 42 43 41 H 0.000000 42 H 6.527418 0.000000 43 H 6.649693 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859278574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000008 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2828 1234. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000503 -0.000000096 -0.000000239 2 9 -0.000000657 0.000001294 0.000000275 3 9 0.000000475 0.000000073 0.000000242 4 8 -0.000000643 0.000000089 -0.000000245 5 1 -0.000000716 0.000000329 -0.000000163 6 7 -0.000000996 -0.000000207 -0.000000532 7 7 -0.000000355 -0.000000241 -0.000000250 8 7 -0.000000495 -0.000000285 -0.000000342 9 7 0.000000239 -0.000000130 0.000000056 10 7 0.000001444 -0.000000458 0.000000413 11 6 -0.000000665 -0.000000194 -0.000000373 12 6 -0.000000878 -0.000000270 -0.000000495 13 6 -0.000000248 -0.000000354 -0.000000258 14 6 -0.000000269 0.000000034 -0.000000128 15 6 -0.000000178 0.000000316 0.000000090 16 6 -0.000000473 0.000000694 0.000000085 17 6 -0.000000375 0.000001016 0.000000266 18 6 -0.000000023 0.000000970 0.000000425 19 6 0.000000227 0.000000694 0.000000365 20 6 0.000000148 0.000000350 0.000000213 21 6 0.000000017 -0.000000047 -0.000000012 22 6 -0.000000051 -0.000000093 -0.000000040 23 6 -0.000000273 -0.000000173 -0.000000202 24 6 0.000000127 -0.000000187 -0.000000038 25 6 0.000000403 -0.000000244 0.000000070 26 6 0.000000290 -0.000000318 -0.000000016 27 6 0.000000558 -0.000000396 0.000000073 28 6 0.000000944 -0.000000363 0.000000250 29 6 0.000001062 -0.000000260 0.000000315 30 6 0.000000795 -0.000000229 0.000000230 31 6 0.000001198 -0.000000380 0.000000417 32 1 -0.000000654 -0.000000141 -0.000000344 33 1 -0.000001052 -0.000000314 -0.000000588 34 1 -0.000000757 0.000000700 -0.000000027 35 1 0.000000046 0.000001246 0.000000563 36 1 0.000000311 -0.000000048 0.000000112 37 1 -0.000000432 -0.000000197 -0.000000282 38 1 -0.000000010 -0.000000325 -0.000000145 39 1 0.000000462 -0.000000424 0.000000023 40 1 0.000001356 -0.000000258 0.000000477 41 1 0.000000879 -0.000000171 0.000000310 42 1 0.000000046 -0.000000426 -0.000000164 43 1 -0.000000325 -0.000000576 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000485 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 0.000000009 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 21 22 85 DE= 1.86D-11 DEPred=-1.34D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00321 0.00476 0.00568 0.00847 Eigenvalues --- 0.01203 0.01473 0.01510 0.01618 0.01736 Eigenvalues --- 0.01760 0.01811 0.01953 0.02017 0.02019 Eigenvalues --- 0.02030 0.02060 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02283 0.02321 0.02400 0.02426 0.02447 Eigenvalues --- 0.02526 0.04119 0.04675 0.04850 0.05469 Eigenvalues --- 0.05761 0.06421 0.06511 0.07240 0.07569 Eigenvalues --- 0.07841 0.08209 0.09460 0.12197 0.12830 Eigenvalues --- 0.14614 0.15485 0.15808 0.15911 0.15987 Eigenvalues --- 0.15997 0.16005 0.16006 0.16026 0.16107 Eigenvalues --- 0.16248 0.17458 0.19244 0.19858 0.22008 Eigenvalues --- 0.22721 0.22924 0.22996 0.23254 0.23818 Eigenvalues --- 0.23982 0.24117 0.24344 0.24564 0.24938 Eigenvalues --- 0.25084 0.25111 0.25318 0.25751 0.26085 Eigenvalues --- 0.26760 0.28359 0.31195 0.33211 0.33680 Eigenvalues --- 0.34441 0.34731 0.35023 0.35110 0.35301 Eigenvalues --- 0.35389 0.35427 0.35491 0.35576 0.35721 Eigenvalues --- 0.35913 0.35987 0.36292 0.36931 0.38959 Eigenvalues --- 0.39387 0.39821 0.40485 0.41236 0.41927 Eigenvalues --- 0.42510 0.42595 0.44291 0.44742 0.44979 Eigenvalues --- 0.45136 0.45952 0.46124 0.46184 0.48054 Eigenvalues --- 0.48127 0.49829 0.50483 0.50654 0.51014 Eigenvalues --- 0.52454 0.53226 0.53728 0.54932 0.55542 Eigenvalues --- 0.58755 0.65069 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.73568203D-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= 5.91616461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 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1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00002 -0.00002 -3.09446 D80 0.04736 -0.00000 0.00000 -0.00002 -0.00002 0.04734 D81 0.05651 -0.00000 0.00000 -0.00002 -0.00002 0.05649 D82 -3.08488 -0.00000 0.00000 -0.00002 -0.00002 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? 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=-6.016423D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730135 2 9 0 -0.352826 7.444788 1.377613 3 9 0 2.907615 10.175719 4.807865 4 8 0 2.678594 5.922072 5.014924 5 1 0 1.729881 5.728161 4.974037 6 7 0 5.251786 6.053664 1.657568 7 7 0 4.960969 8.133038 2.522915 8 7 0 4.759210 7.181687 3.479120 9 7 0 1.858171 7.717754 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403802 1.456852 12 6 0 4.934368 5.954324 2.939268 13 6 0 4.383983 7.547950 4.830522 14 6 0 2.867212 7.325247 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171941 7.413920 3.174354 17 6 0 0.426767 8.133830 2.247578 18 6 0 0.414295 9.532603 2.229128 19 6 0 1.242970 10.213561 3.107058 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512155 7.838987 6.463633 22 6 0 2.175590 7.115836 7.593917 23 6 0 1.757073 5.490074 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080235 6.424618 12.164959 27 6 0 0.738687 6.893830 13.426695 28 6 0 0.581023 8.273690 13.639508 29 6 0 0.770152 9.173892 12.576468 30 6 0 1.111143 8.694467 11.319402 31 6 0 0.228221 8.761947 14.939581 32 1 0 5.478907 7.860737 0.503268 33 1 0 4.821123 5.044705 3.509833 34 1 0 1.144097 6.332379 3.136367 35 1 0 -0.281979 10.036590 1.560100 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614407 4.611563 9.978875 38 1 0 1.200862 5.356510 12.025055 39 1 0 0.594887 6.199626 14.246733 40 1 0 0.648854 10.238587 12.741197 41 1 0 1.257450 9.383462 10.496449 42 1 0 4.635618 8.596732 4.966886 43 1 0 4.951817 6.938780 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274542 10 N 9.379018 14.720963 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634525 5.252147 12 C 5.562146 5.710925 5.041781 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886051 2.998011 23 C 1.696432 8.490215 6.637305 4.468329 4.398298 24 C 2.575641 8.621215 6.095162 4.931405 4.900138 25 C 4.010474 9.852690 7.098530 6.394726 6.340076 26 C 4.697688 10.929833 8.457950 7.343726 7.253721 27 C 6.079815 12.110960 9.474138 8.687085 8.590034 28 C 6.791823 12.325309 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119335 8.449463 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031747 31 C 8.218717 13.638163 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212154 33 H 4.987846 6.089048 5.627940 2.761432 3.488092 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267085 7.705294 5.243160 5.129184 38 H 4.404769 10.960970 8.844525 7.186479 7.080596 39 H 6.762143 12.963905 10.500013 9.468113 9.353790 40 H 7.178476 11.744774 8.248862 9.080057 9.046620 41 H 4.991981 9.460688 5.975844 6.636865 6.639387 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389105 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631024 12.997688 17 C 5.287344 4.542554 4.603622 6.676110 13.794619 18 C 5.985901 4.766270 5.095838 6.925845 13.779598 19 C 5.956205 4.300386 4.657750 6.205513 12.996914 20 C 5.277267 3.567314 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482188 8.004705 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012674 1.343980 6.877137 25 C 10.320430 9.368627 8.378150 2.445863 5.401555 26 C 11.311265 10.533177 9.463181 3.728838 4.841880 27 C 12.632747 11.758220 10.733206 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208326 10.941674 10.131297 4.231624 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022345 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856582 14.463841 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152613 10.589531 9.435365 4.086545 5.639627 39 H 13.423676 12.658936 11.586522 5.835936 3.498547 40 H 12.710129 11.288975 10.584220 4.868846 3.501103 41 H 10.255149 8.880138 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807000 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856055 7.184084 5.630655 4.760318 5.902261 24 C 9.063243 7.617461 5.678458 4.816679 5.815363 25 C 10.428734 9.044107 6.999572 6.188548 7.093474 26 C 11.533759 10.009440 8.122229 7.327448 8.305871 27 C 12.802693 11.334572 9.360035 8.589732 9.505043 28 C 13.076454 11.782454 9.622238 8.875556 9.660746 29 C 12.118901 10.980980 8.700755 7.966989 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312684 31 C 14.452295 13.192349 10.997146 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542052 5.707944 6.866738 38 H 11.501809 9.841136 8.166760 7.374750 8.443102 39 H 13.664611 12.114042 10.239153 9.476275 10.435223 40 H 12.512521 11.523816 9.152568 8.458810 9.015590 41 H 10.079253 9.076877 6.726592 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303026 3.023204 22 C 4.541883 5.716470 6.141976 5.531508 4.326479 23 C 6.509807 7.708974 8.311270 7.857958 6.714188 24 C 6.612397 7.703787 8.076880 7.457408 6.354255 25 C 7.921759 8.924987 9.178722 8.497316 7.470781 26 C 9.045336 10.084785 10.431864 9.819783 8.784983 27 C 10.274663 11.252003 11.508860 10.852181 9.873016 28 C 10.517026 11.393834 11.480829 10.730041 9.831529 29 C 9.573853 10.386800 10.359669 9.538039 8.681082 30 C 8.245320 9.114860 9.155389 8.352701 7.427915 31 C 11.879745 12.709087 12.735154 11.964343 11.117825 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873680 7.743907 38 H 9.086731 10.193713 10.677950 10.154968 9.078641 39 H 11.153702 12.155210 12.472537 11.858501 10.868308 40 H 9.988836 10.704923 10.538360 9.652473 8.885885 41 H 7.582841 8.384241 8.311543 7.435884 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063747 11.410332 33 H 4.675926 5.288494 6.624133 7.230808 8.677647 34 H 3.900275 4.641931 6.315938 6.646482 8.020025 35 H 6.056507 7.139845 9.260536 8.993832 10.036151 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239113 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106374 5.912722 7.107879 43 H 2.760519 3.459561 5.192568 5.362191 6.677262 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546147 13.799260 14.025713 13.025318 11.694496 33 H 9.529408 10.882541 11.446184 10.754739 9.384779 34 H 9.029289 10.313604 10.695874 9.865572 8.517194 35 H 11.285611 12.318067 12.237838 11.100071 9.949173 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316915 9.468596 9.579064 8.554569 7.265392 43 H 7.692836 8.944018 9.302259 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085424 5.297138 3.913834 0.000000 35 H 13.449741 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524222 5.861568 37 H 6.614817 10.736788 7.233197 7.071230 10.193280 38 H 4.586665 12.542902 9.258105 8.942276 11.559292 39 H 2.679547 14.679774 11.596376 11.124724 13.283141 40 H 2.681472 13.369760 11.384302 10.380582 11.221594 41 H 4.602936 10.954591 8.963112 7.968234 9.091465 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678936 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492016 10.401402 8.889875 43 H 3.311284 6.023459 7.659278 9.766466 9.016691 41 42 43 41 H 0.000000 42 H 6.527405 0.000000 43 H 6.649679 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859508497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3297 3275. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2467 2259. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000493 -0.000000094 -0.000000261 2 9 -0.000000669 0.000001284 0.000000259 3 9 0.000000418 0.000000026 0.000000186 4 8 -0.000000663 0.000000079 -0.000000238 5 1 -0.000000694 0.000000342 -0.000000165 6 7 -0.000000999 -0.000000209 -0.000000512 7 7 -0.000000356 -0.000000232 -0.000000263 8 7 -0.000000498 -0.000000299 -0.000000330 9 7 0.000000244 -0.000000142 0.000000064 10 7 0.000001440 -0.000000448 0.000000436 11 6 -0.000000659 -0.000000183 -0.000000383 12 6 -0.000000880 -0.000000284 -0.000000498 13 6 -0.000000238 -0.000000343 -0.000000248 14 6 -0.000000272 -0.000000018 -0.000000087 15 6 -0.000000182 0.000000420 0.000000078 16 6 -0.000000474 0.000000674 0.000000087 17 6 -0.000000400 0.000000946 0.000000252 18 6 -0.000000026 0.000000993 0.000000399 19 6 0.000000296 0.000000705 0.000000445 20 6 0.000000193 0.000000378 0.000000256 21 6 0.000000010 -0.000000043 -0.000000003 22 6 -0.000000048 -0.000000074 -0.000000077 23 6 -0.000000279 -0.000000158 -0.000000186 24 6 0.000000122 -0.000000177 -0.000000034 25 6 0.000000406 -0.000000244 0.000000071 26 6 0.000000290 -0.000000306 -0.000000022 27 6 0.000000561 -0.000000367 0.000000083 28 6 0.000000944 -0.000000345 0.000000247 29 6 0.000001052 -0.000000282 0.000000336 30 6 0.000000787 -0.000000236 0.000000252 31 6 0.000001213 -0.000000409 0.000000345 32 1 -0.000000652 -0.000000139 -0.000000346 33 1 -0.000001052 -0.000000305 -0.000000592 34 1 -0.000000756 0.000000694 -0.000000029 35 1 0.000000026 0.000001257 0.000000545 36 1 0.000000317 -0.000000061 0.000000109 37 1 -0.000000434 -0.000000203 -0.000000278 38 1 -0.000000001 -0.000000329 -0.000000145 39 1 0.000000468 -0.000000423 0.000000023 40 1 0.000001351 -0.000000270 0.000000473 41 1 0.000000871 -0.000000170 0.000000306 42 1 0.000000043 -0.000000427 -0.000000164 43 1 -0.000000326 -0.000000574 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000485 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 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 21 22 86 Trust test= 0.00D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00318 0.00474 0.00568 0.00845 Eigenvalues --- 0.01197 0.01474 0.01511 0.01617 0.01736 Eigenvalues --- 0.01760 0.01811 0.01953 0.02016 0.02018 Eigenvalues --- 0.02025 0.02057 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02293 0.02322 0.02399 0.02425 0.02447 Eigenvalues --- 0.02526 0.04116 0.04673 0.04850 0.05469 Eigenvalues --- 0.05763 0.06426 0.06496 0.07221 0.07555 Eigenvalues --- 0.07836 0.08209 0.09458 0.12168 0.12812 Eigenvalues --- 0.14585 0.15467 0.15793 0.15910 0.15986 Eigenvalues --- 0.15997 0.16006 0.16006 0.16026 0.16110 Eigenvalues --- 0.16243 0.17456 0.19184 0.19852 0.22006 Eigenvalues --- 0.22722 0.22914 0.22988 0.23264 0.23817 Eigenvalues --- 0.23980 0.24118 0.24342 0.24565 0.24937 Eigenvalues --- 0.25086 0.25112 0.25315 0.25752 0.26089 Eigenvalues --- 0.26751 0.28367 0.31196 0.33200 0.33673 Eigenvalues --- 0.34441 0.34731 0.35023 0.35108 0.35299 Eigenvalues --- 0.35389 0.35427 0.35492 0.35577 0.35724 Eigenvalues --- 0.35913 0.35988 0.36290 0.36940 0.38946 Eigenvalues --- 0.39384 0.39834 0.40505 0.41219 0.41926 Eigenvalues --- 0.42521 0.42615 0.44285 0.44739 0.44978 Eigenvalues --- 0.45133 0.45952 0.46127 0.46187 0.48041 Eigenvalues --- 0.48086 0.49799 0.50490 0.50637 0.51023 Eigenvalues --- 0.52451 0.53213 0.53733 0.54932 0.55543 Eigenvalues --- 0.58734 0.65032 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.32003557D-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= 6.28490995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 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0.00000 0.00000 0.00004 0.00004 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.892012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331333 7.730132 2 9 0 -0.352820 7.444805 1.377604 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678582 5.922072 5.014923 5 1 0 1.729869 5.728165 4.974033 6 7 0 5.251783 6.053655 1.657572 7 7 0 4.960974 8.133029 2.522920 8 7 0 4.759208 7.181679 3.479124 9 7 0 1.858167 7.717756 8.755143 10 7 0 -0.058486 9.158444 15.995534 11 6 0 5.252197 7.403793 1.456857 12 6 0 4.934361 5.954315 2.939271 13 6 0 4.383980 7.547942 4.830525 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413929 3.174349 17 6 0 0.426773 8.133842 2.247571 18 6 0 0.414309 9.532615 2.229122 19 6 0 1.242984 10.213569 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175582 7.115837 7.593915 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080276 6.424620 12.164969 27 6 0 0.738730 6.893831 13.426706 28 6 0 0.581026 8.273688 13.639511 29 6 0 0.770115 9.173888 12.576461 30 6 0 1.111103 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478916 7.860728 0.503274 33 1 0 4.821111 5.044696 3.509835 34 1 0 1.144093 6.332388 3.136362 35 1 0 -0.281961 10.036606 1.560092 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614391 4.611565 9.978872 38 1 0 1.200936 5.356515 12.025071 39 1 0 0.594963 6.199629 14.246751 40 1 0 0.648786 10.238580 12.741184 41 1 0 1.257379 9.383458 10.496434 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951809 6.938769 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781458 5.693052 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274544 10 N 9.379017 14.720974 11.618802 11.770279 11.680690 11 C 7.286917 5.605727 4.940633 4.634525 5.252148 12 C 5.562144 5.710923 5.041781 3.065601 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490221 6.637305 4.468328 4.398301 24 C 2.575641 8.621222 6.095162 4.931405 4.900140 25 C 4.010474 9.852699 7.098531 6.394725 6.340078 26 C 4.697688 10.929858 8.457949 7.343725 7.253729 27 C 6.079814 12.110983 9.474138 8.687084 8.590041 28 C 6.791822 12.325319 9.328919 9.182230 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401848 30 C 5.033084 10.126397 6.915317 7.063250 7.031743 31 C 8.218716 13.638174 10.574954 10.609808 10.524778 32 H 8.337909 5.911564 5.522702 5.652896 6.212155 33 H 4.987844 6.089046 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705294 5.243160 5.129186 38 H 4.404767 10.961006 8.844521 7.186478 7.080609 39 H 6.762142 12.963938 10.500011 9.468112 9.353800 40 H 7.178476 11.744759 8.248869 9.080057 9.046614 41 H 4.991981 9.460665 5.975851 6.636865 6.639377 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691161 12.132024 16 C 4.560271 3.911295 3.607673 5.631028 12.997694 17 C 5.287343 4.542553 4.603621 6.676115 13.794628 18 C 5.985899 4.766269 5.095837 6.925850 13.779610 19 C 5.956203 4.300384 4.657748 6.205517 12.996923 20 C 5.277266 3.567313 3.633362 5.090813 12.186708 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482186 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311254 10.533166 9.463169 3.728837 4.841880 27 C 12.632737 11.758210 10.733195 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374657 4.264645 3.729321 5.830939 13.220859 35 H 6.818777 5.660300 6.103005 7.856588 14.463855 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898963 7.664338 3.347441 7.724820 38 H 11.152596 10.589513 9.435344 4.086543 5.639627 39 H 13.423662 12.658921 11.586506 5.835936 3.498547 40 H 12.710139 11.288987 10.584232 4.868848 3.501103 41 H 10.255161 8.880153 8.145752 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054417 4.761765 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630651 4.760317 5.902263 24 C 9.063241 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533749 10.009428 8.122215 7.327446 8.305879 27 C 12.802684 11.334562 9.360023 8.589731 9.505051 28 C 13.076453 11.782450 9.622235 8.875556 9.660750 29 C 12.118906 10.980984 8.700761 7.966991 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312683 31 C 14.452294 13.192346 10.997144 10.272783 11.017279 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129377 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542050 5.707943 6.866740 38 H 11.501791 9.841117 8.166738 7.374746 8.443112 39 H 13.664597 12.114027 10.239136 9.476272 10.435233 40 H 12.512532 11.523826 9.152581 8.458814 9.015588 41 H 10.079266 9.076890 6.726610 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311275 7.857962 6.714190 24 C 6.612402 7.703793 8.076886 7.457413 6.354258 25 C 7.921765 8.924995 9.178730 8.497322 7.470785 26 C 9.045351 10.084805 10.431884 9.819797 8.784990 27 C 10.274677 11.252022 11.508880 10.852195 9.873024 28 C 10.517032 11.393842 11.480839 10.730049 9.831535 29 C 9.573851 10.386797 10.359667 9.538039 8.681084 30 C 8.245316 9.114855 9.155385 8.352700 7.427915 31 C 11.879752 12.709097 12.735165 11.964351 11.117831 32 H 5.087662 5.351758 5.605712 5.500787 5.184516 33 H 4.363743 5.517820 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578455 9.258270 8.873684 7.743909 38 H 9.086752 10.193742 10.677978 10.154986 9.078650 39 H 11.153721 12.155237 12.472563 11.858519 10.868317 40 H 9.988827 10.704912 10.538350 9.652468 8.885885 41 H 7.582827 8.384223 8.311526 7.435874 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063745 11.410330 33 H 4.675926 5.288493 6.624129 7.230805 8.677644 34 H 3.900276 4.641933 6.315942 6.646486 8.020030 35 H 6.056509 7.139848 9.260542 8.993839 10.036161 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084905 2.679513 2.152736 42 H 2.706200 3.891795 6.106370 5.912718 7.107875 43 H 2.760519 3.459559 5.192562 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546138 13.799252 14.025711 13.025323 11.694501 33 H 9.529396 10.882530 11.446180 10.754743 9.384784 34 H 9.029304 10.313618 10.695879 9.865569 8.517189 35 H 11.285635 12.318091 12.237851 11.100069 9.949169 36 H 6.272662 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316900 9.468582 9.579061 8.554577 7.265402 43 H 7.692815 8.944000 9.302254 8.487192 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085430 5.297138 3.913833 0.000000 35 H 13.449754 6.248121 7.400135 4.270772 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861569 37 H 6.614814 10.736786 7.233194 7.071234 10.193286 38 H 4.586665 12.542886 9.258085 8.942298 11.559326 39 H 2.679547 14.679761 11.596359 11.124743 13.283174 40 H 2.681472 13.369771 11.384311 10.380572 11.221582 41 H 4.602936 10.954603 8.963125 7.968220 9.091446 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491990 10.401382 8.889891 43 H 3.311284 6.023454 7.659245 9.766440 9.016708 41 42 43 41 H 0.000000 42 H 6.527427 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859124997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3495 1192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000516 -0.000000109 -0.000000255 2 9 -0.000000654 0.000001298 0.000000279 3 9 0.000000473 0.000000062 0.000000244 4 8 -0.000000638 0.000000072 -0.000000271 5 1 -0.000000718 0.000000329 -0.000000158 6 7 -0.000000984 -0.000000219 -0.000000525 7 7 -0.000000342 -0.000000238 -0.000000253 8 7 -0.000000492 -0.000000281 -0.000000343 9 7 0.000000239 -0.000000123 0.000000023 10 7 0.000001436 -0.000000451 0.000000428 11 6 -0.000000686 -0.000000190 -0.000000357 12 6 -0.000000876 -0.000000271 -0.000000520 13 6 -0.000000271 -0.000000352 -0.000000270 14 6 -0.000000262 0.000000081 -0.000000139 15 6 -0.000000171 0.000000311 0.000000105 16 6 -0.000000458 0.000000707 0.000000099 17 6 -0.000000382 0.000001014 0.000000247 18 6 -0.000000004 0.000001010 0.000000448 19 6 0.000000232 0.000000621 0.000000376 20 6 0.000000125 0.000000372 0.000000184 21 6 0.000000016 -0.000000037 -0.000000031 22 6 -0.000000044 -0.000000073 -0.000000021 23 6 -0.000000253 -0.000000177 -0.000000202 24 6 0.000000121 -0.000000201 0.000000000 25 6 0.000000394 -0.000000237 0.000000070 26 6 0.000000289 -0.000000317 -0.000000012 27 6 0.000000542 -0.000000359 0.000000092 28 6 0.000000935 -0.000000359 0.000000271 29 6 0.000001064 -0.000000276 0.000000345 30 6 0.000000795 -0.000000227 0.000000238 31 6 0.000001227 -0.000000410 0.000000346 32 1 -0.000000654 -0.000000143 -0.000000342 33 1 -0.000001054 -0.000000316 -0.000000582 34 1 -0.000000758 0.000000696 -0.000000020 35 1 0.000000043 0.000001239 0.000000565 36 1 0.000000307 -0.000000046 0.000000112 37 1 -0.000000434 -0.000000210 -0.000000277 38 1 -0.000000016 -0.000000330 -0.000000142 39 1 0.000000463 -0.000000422 0.000000016 40 1 0.000001359 -0.000000264 0.000000474 41 1 0.000000882 -0.000000169 0.000000306 42 1 0.000000051 -0.000000428 -0.000000166 43 1 -0.000000327 -0.000000578 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000486 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 0.000000012 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 21 22 87 DE= -1.41D-11 DEPred=-1.89D-12 R= 7.45D+00 Trust test= 7.45D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00324 0.00477 0.00566 0.00847 Eigenvalues --- 0.01200 0.01473 0.01511 0.01618 0.01736 Eigenvalues --- 0.01760 0.01810 0.01953 0.02017 0.02019 Eigenvalues --- 0.02029 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02143 0.02160 0.02168 0.02251 Eigenvalues --- 0.02284 0.02322 0.02401 0.02426 0.02447 Eigenvalues --- 0.02527 0.04118 0.04678 0.04852 0.05470 Eigenvalues --- 0.05763 0.06427 0.06504 0.07238 0.07574 Eigenvalues --- 0.07845 0.08209 0.09460 0.12189 0.12831 Eigenvalues --- 0.14627 0.15485 0.15802 0.15911 0.15986 Eigenvalues --- 0.15997 0.16005 0.16006 0.16026 0.16109 Eigenvalues --- 0.16247 0.17460 0.19270 0.19861 0.22007 Eigenvalues --- 0.22724 0.22925 0.22990 0.23264 0.23818 Eigenvalues --- 0.23981 0.24119 0.24351 0.24564 0.24938 Eigenvalues --- 0.25085 0.25113 0.25326 0.25751 0.26086 Eigenvalues --- 0.26763 0.28368 0.31200 0.33208 0.33677 Eigenvalues --- 0.34442 0.34732 0.35023 0.35117 0.35300 Eigenvalues --- 0.35389 0.35427 0.35494 0.35577 0.35724 Eigenvalues --- 0.35914 0.35987 0.36296 0.36940 0.38968 Eigenvalues --- 0.39386 0.39834 0.40504 0.41219 0.41926 Eigenvalues --- 0.42518 0.42622 0.44290 0.44736 0.44980 Eigenvalues --- 0.45133 0.45952 0.46123 0.46188 0.48063 Eigenvalues --- 0.48156 0.49836 0.50491 0.50643 0.51025 Eigenvalues --- 0.52452 0.53233 0.53738 0.54944 0.55540 Eigenvalues --- 0.58748 0.65056 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.22235397D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.71522476D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00005 -0.00005 -3.09448 D80 0.04737 -0.00000 0.00000 -0.00005 -0.00005 0.04732 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05647 D82 -3.08486 -0.00000 0.00000 -0.00005 -0.00005 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.705726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178118 5.331332 7.730136 2 9 0 -0.352827 7.444780 1.377616 3 9 0 2.907611 10.175720 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729886 5.728158 4.974038 6 7 0 5.251787 6.053668 1.657567 7 7 0 4.960967 8.133042 2.522913 8 7 0 4.759210 7.181691 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252192 7.403807 1.456850 12 6 0 4.934370 5.954328 2.939267 13 6 0 4.383984 7.547953 4.830520 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980874 8.110977 4.082106 16 6 0 1.171941 7.413916 3.174356 17 6 0 0.426764 8.133823 2.247580 18 6 0 0.414289 9.532596 2.229130 19 6 0 1.242963 10.213557 3.107059 20 6 0 2.014223 9.506323 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757079 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080216 6.424617 12.164955 27 6 0 0.738667 6.893829 13.426691 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770171 9.173893 12.576471 30 6 0 1.111162 8.694468 11.319406 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478905 7.860742 0.503266 33 1 0 4.821127 5.044709 3.509832 34 1 0 1.144100 6.332375 3.136369 35 1 0 -0.281987 10.036582 1.560103 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200827 5.356507 12.025047 39 1 0 0.594852 6.199624 14.246725 40 1 0 0.648887 10.238590 12.741203 41 1 0 1.257484 9.383464 10.496456 42 1 0 4.635616 8.596736 4.966885 43 1 0 4.951820 6.938785 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479217 3.689147 4.038282 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618798 11.770279 11.680687 11 C 7.286920 5.605729 4.940633 4.634525 5.252147 12 C 5.562147 5.710924 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910992 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931406 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929823 8.457951 7.343726 7.253717 27 C 6.079815 12.110950 9.474138 8.687085 8.590031 28 C 6.791824 12.325305 9.328915 9.182231 9.104394 29 C 6.343072 11.387068 8.119333 8.449463 8.401853 30 C 5.033084 10.126409 6.915310 7.063251 7.031750 31 C 8.218717 13.638160 10.574950 10.609808 10.524776 32 H 8.337911 5.911566 5.522702 5.652895 6.212154 33 H 4.987847 6.089046 5.627939 2.761431 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404770 10.960954 8.844527 7.186479 7.080590 39 H 6.762144 12.963891 10.500013 9.468113 9.353785 40 H 7.178477 11.744783 8.248858 9.080057 9.046624 41 H 4.991981 9.460700 5.975840 6.636866 6.639392 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911297 3.607674 5.631023 12.997685 17 C 5.287344 4.542555 4.603622 6.676109 13.794616 18 C 5.985901 4.766271 5.095838 6.925843 13.779594 19 C 5.956204 4.300386 4.657750 6.205512 12.996910 20 C 5.277266 3.567314 3.633363 5.090810 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311269 10.533182 9.463187 3.728838 4.841880 27 C 12.632751 11.758224 10.733211 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079093 2.596654 29 C 12.208323 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778772 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022347 34 H 4.374657 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660303 6.103007 7.856581 14.463836 36 H 6.325783 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664342 3.347441 7.724825 38 H 11.152622 10.589540 9.435374 4.086546 5.639626 39 H 13.423682 12.658942 11.586529 5.835937 3.498547 40 H 12.710124 11.288969 10.584214 4.868846 3.501103 41 H 10.255143 8.880131 8.145729 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063244 7.617462 5.678459 4.816680 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533764 10.009445 8.122235 7.327449 8.305868 27 C 12.802697 11.334577 9.360040 8.589733 9.505040 28 C 13.076455 11.782455 9.622238 8.875555 9.660745 29 C 12.118898 10.980977 8.700752 7.966988 8.645798 30 C 10.774226 9.609995 7.357411 6.590907 7.312685 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129380 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542053 5.707944 6.866737 38 H 11.501817 9.841145 8.166771 7.374752 8.443097 39 H 13.664617 12.114049 10.239161 9.476276 10.435219 40 H 12.512515 11.523811 9.152561 8.458809 9.015592 41 H 10.079246 9.076870 6.726584 5.981322 6.579240 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714188 24 C 6.612396 7.703786 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045330 10.084777 10.431856 9.819778 8.784980 27 C 10.274657 11.251995 11.508852 10.852175 9.873013 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573855 10.386803 10.359671 9.538039 8.681082 30 C 8.245322 9.114864 9.155392 8.352703 7.427915 31 C 11.879743 12.709084 12.735150 11.964339 11.117823 32 H 5.087663 5.351759 5.605714 5.500789 5.184517 33 H 4.363742 5.517820 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086721 10.193700 10.677938 10.154960 9.078638 39 H 11.153694 12.155199 12.472525 11.858493 10.868304 40 H 9.988840 10.704930 10.538366 9.652476 8.885886 41 H 7.582848 8.384251 8.311552 7.435889 6.550051 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900335 10.063748 11.410332 33 H 4.675925 5.288494 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546151 13.799264 14.025713 13.025315 11.694493 33 H 9.529413 10.882546 11.446185 10.754737 9.384777 34 H 9.029283 10.313599 10.695872 9.865575 8.517198 35 H 11.285601 12.318057 12.237834 11.100074 9.949177 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579065 8.554565 7.265387 43 H 7.692845 8.944025 9.302261 8.487179 7.160038 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913833 0.000000 35 H 13.449736 6.248124 7.400135 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542910 9.258115 8.942266 11.559278 39 H 2.679547 14.679780 11.596383 11.124715 13.283127 40 H 2.681472 13.369755 11.384297 10.380587 11.221602 41 H 4.602936 10.954584 8.963106 7.968242 9.091476 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492027 10.401411 8.889867 43 H 3.311284 6.023460 7.659293 9.766477 9.016683 41 42 43 41 H 0.000000 42 H 6.527394 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859765973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000048 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3215. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3215. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000484 -0.000000094 -0.000000260 2 9 -0.000000668 0.000001286 0.000000262 3 9 0.000000426 0.000000030 0.000000190 4 8 -0.000000685 0.000000087 -0.000000228 5 1 -0.000000671 0.000000347 -0.000000163 6 7 -0.000000998 -0.000000209 -0.000000499 7 7 -0.000000362 -0.000000243 -0.000000269 8 7 -0.000000502 -0.000000303 -0.000000312 9 7 0.000000252 -0.000000152 0.000000061 10 7 0.000001438 -0.000000443 0.000000453 11 6 -0.000000651 -0.000000170 -0.000000406 12 6 -0.000000883 -0.000000289 -0.000000499 13 6 -0.000000225 -0.000000352 -0.000000243 14 6 -0.000000251 -0.000000053 -0.000000067 15 6 -0.000000198 0.000000448 0.000000068 16 6 -0.000000490 0.000000681 0.000000068 17 6 -0.000000400 0.000000904 0.000000251 18 6 -0.000000031 0.000000987 0.000000388 19 6 0.000000323 0.000000740 0.000000468 20 6 0.000000176 0.000000364 0.000000252 21 6 -0.000000001 -0.000000050 0.000000014 22 6 -0.000000051 -0.000000053 -0.000000099 23 6 -0.000000295 -0.000000152 -0.000000174 24 6 0.000000115 -0.000000177 -0.000000052 25 6 0.000000411 -0.000000252 0.000000083 26 6 0.000000293 -0.000000313 -0.000000022 27 6 0.000000569 -0.000000361 0.000000089 28 6 0.000000942 -0.000000335 0.000000256 29 6 0.000001040 -0.000000284 0.000000339 30 6 0.000000782 -0.000000227 0.000000257 31 6 0.000001218 -0.000000422 0.000000310 32 1 -0.000000652 -0.000000137 -0.000000347 33 1 -0.000001052 -0.000000297 -0.000000593 34 1 -0.000000754 0.000000701 -0.000000025 35 1 0.000000019 0.000001258 0.000000539 36 1 0.000000323 -0.000000069 0.000000102 37 1 -0.000000431 -0.000000201 -0.000000276 38 1 0.000000007 -0.000000326 -0.000000148 39 1 0.000000471 -0.000000421 0.000000019 40 1 0.000001349 -0.000000278 0.000000468 41 1 0.000000868 -0.000000173 0.000000304 42 1 0.000000044 -0.000000432 -0.000000163 43 1 -0.000000332 -0.000000569 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 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 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 21 22 88 DE= 3.18D-11 DEPred=-3.71D-12 R=-8.59D+00 Trust test=-8.59D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00314 0.00473 0.00568 0.00844 Eigenvalues --- 0.01195 0.01474 0.01512 0.01617 0.01736 Eigenvalues --- 0.01760 0.01812 0.01952 0.02016 0.02018 Eigenvalues --- 0.02024 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02160 0.02168 0.02251 Eigenvalues --- 0.02300 0.02322 0.02400 0.02425 0.02447 Eigenvalues --- 0.02528 0.04114 0.04670 0.04849 0.05468 Eigenvalues --- 0.05764 0.06427 0.06490 0.07214 0.07546 Eigenvalues --- 0.07831 0.08209 0.09458 0.12147 0.12797 Eigenvalues --- 0.14549 0.15463 0.15792 0.15909 0.15986 Eigenvalues --- 0.15997 0.16006 0.16006 0.16026 0.16111 Eigenvalues --- 0.16243 0.17452 0.19144 0.19843 0.22005 Eigenvalues --- 0.22721 0.22914 0.22986 0.23268 0.23817 Eigenvalues --- 0.23978 0.24121 0.24343 0.24566 0.24936 Eigenvalues --- 0.25087 0.25114 0.25310 0.25752 0.26093 Eigenvalues --- 0.26747 0.28369 0.31193 0.33200 0.33670 Eigenvalues --- 0.34441 0.34730 0.35023 0.35108 0.35299 Eigenvalues --- 0.35389 0.35427 0.35491 0.35577 0.35722 Eigenvalues --- 0.35912 0.35988 0.36286 0.36924 0.38933 Eigenvalues --- 0.39381 0.39837 0.40510 0.41213 0.41925 Eigenvalues --- 0.42519 0.42604 0.44287 0.44725 0.44975 Eigenvalues --- 0.45127 0.45952 0.46127 0.46190 0.48038 Eigenvalues --- 0.48067 0.49775 0.50491 0.50645 0.51031 Eigenvalues --- 0.52449 0.53202 0.53749 0.54932 0.55546 Eigenvalues --- 0.58730 0.65024 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.55949737D-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= 6.67043475D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 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0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23279 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06768 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 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0.00008 0.05655 D82 -3.08492 0.00000 0.00000 0.00008 0.00008 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.519147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178089 5.331333 7.730131 2 9 0 -0.352815 7.444813 1.377597 3 9 0 2.907628 10.175718 4.807867 4 8 0 2.678575 5.922072 5.014923 5 1 0 1.729861 5.728168 4.974030 6 7 0 5.251780 6.053651 1.657574 7 7 0 4.960978 8.133025 2.522924 8 7 0 4.759206 7.181675 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058480 9.158442 15.995537 11 6 0 5.252200 7.403789 1.456861 12 6 0 4.934356 5.954311 2.939273 13 6 0 4.383977 7.547938 4.830527 14 6 0 2.867203 7.325245 5.116053 15 6 0 1.980877 8.110985 4.082101 16 6 0 1.171942 7.413933 3.174346 17 6 0 0.426778 8.133849 2.247566 18 6 0 0.414317 9.532622 2.229117 19 6 0 1.242993 10.213573 3.107052 20 6 0 2.014239 9.506331 3.991423 21 6 0 2.512146 7.838987 6.463633 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757055 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080300 6.424622 12.164975 27 6 0 0.738756 6.893832 13.426713 28 6 0 0.581029 8.273687 13.639513 29 6 0 0.770093 9.173886 12.576457 30 6 0 1.111080 8.694463 11.319390 31 6 0 0.228231 8.761942 14.939587 32 1 0 5.478923 7.860724 0.503279 33 1 0 4.821101 5.044692 3.509835 34 1 0 1.144091 6.332392 3.136358 35 1 0 -0.281948 10.036615 1.560085 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614380 4.611566 9.978871 38 1 0 1.200980 5.356518 12.025080 39 1 0 0.595009 6.199630 14.246762 40 1 0 0.648746 10.238576 12.741177 41 1 0 1.257338 9.383456 10.496426 42 1 0 4.635619 8.596718 4.966895 43 1 0 4.951804 6.938762 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781454 5.693051 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038283 4.715016 8 N 5.306314 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706563 4.766963 4.229279 4.274545 10 N 9.379016 14.720983 11.618804 11.770278 11.680691 11 C 7.286917 5.605725 4.940633 4.634527 5.252149 12 C 5.562142 5.710920 5.041780 3.065601 3.802653 13 C 4.264620 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401539 1.356238 4.108405 4.197714 3.862503 18 C 7.143030 2.381706 3.644191 5.091527 4.872276 19 C 6.788486 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718899 4.202480 2.886050 2.998013 23 C 1.696432 8.490226 6.637304 4.468327 4.398302 24 C 2.575641 8.621228 6.095162 4.931404 4.900141 25 C 4.010474 9.852706 7.098532 6.394725 6.340080 26 C 4.697687 10.929874 8.457948 7.343724 7.253734 27 C 6.079813 12.110999 9.474137 8.687084 8.590046 28 C 6.791822 12.325327 9.328920 9.182230 9.104398 29 C 6.343071 11.387058 8.119342 8.449462 8.401846 30 C 5.033084 10.126395 6.915319 7.063250 7.031741 31 C 8.218715 13.638183 10.574955 10.609807 10.524780 32 H 8.337908 5.911563 5.522702 5.652897 6.212156 33 H 4.987842 6.089042 5.627939 2.761431 3.488090 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267096 7.705294 5.243159 5.129187 38 H 4.404766 10.961029 8.844518 7.186477 7.080617 39 H 6.762142 12.963960 10.500010 9.468112 9.353807 40 H 7.178476 11.744752 8.248873 9.080056 9.046610 41 H 4.991981 9.460654 5.975855 6.636864 6.639372 42 H 4.933322 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601787 14.413804 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561772 3.363409 2.991038 4.691163 12.132028 16 C 4.560268 3.911296 3.607672 5.631031 12.997700 17 C 5.287340 4.542553 4.603619 6.676119 13.794636 18 C 5.985896 4.766268 5.095835 6.925854 13.779618 19 C 5.956200 4.300383 4.657747 6.205520 12.996930 20 C 5.277264 3.567313 3.633361 5.090814 12.186712 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004701 6.821095 2.312073 7.791438 24 C 8.896543 8.058383 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378145 2.445863 5.401555 26 C 11.311248 10.533159 9.463162 3.728836 4.841880 27 C 12.632731 11.758204 10.733188 4.873960 3.516092 28 C 13.050338 11.949154 11.040068 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231626 3.518079 30 C 10.838356 9.618458 8.778786 2.843845 4.842468 31 C 14.456236 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374655 4.264645 3.729320 5.830942 13.220864 35 H 6.818773 5.660299 6.103003 7.856593 14.463866 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898962 7.664337 3.347441 7.724819 38 H 11.152585 10.589502 9.435332 4.086542 5.639627 39 H 13.423653 12.658912 11.586497 5.835935 3.498547 40 H 12.710145 11.288994 10.584239 4.868849 3.501102 41 H 10.255168 8.880161 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999211 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042464 3.616361 2.579148 1.401527 17 C 4.943976 5.054414 4.761765 3.851978 2.404427 18 C 5.341668 5.808561 5.144366 4.384468 2.812243 19 C 5.166407 5.638761 4.465620 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581084 3.655279 23 C 8.856052 7.184079 5.630649 4.760317 5.902264 24 C 9.063239 7.617457 5.678451 4.816678 5.815368 25 C 10.428730 9.044101 6.999566 6.188548 7.093480 26 C 11.533743 10.009421 8.122207 7.327444 8.305884 27 C 12.802679 11.334555 9.360016 8.589730 9.505056 28 C 13.076451 11.782448 9.622232 8.875556 9.660753 29 C 12.118909 10.980987 8.700764 7.966993 8.645799 30 C 10.774238 9.610007 7.357426 6.590911 7.312684 31 C 14.452292 13.192344 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218592 34 H 4.565650 3.814170 3.852872 2.806077 2.181292 35 H 6.129374 6.765885 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898173 6.542048 5.707943 6.866742 38 H 11.501781 9.841105 8.166724 7.374743 8.443118 39 H 13.664589 12.114017 10.239125 9.476271 10.435239 40 H 12.512538 11.523832 9.152588 8.458816 9.015587 41 H 10.079273 9.076897 6.726620 5.981330 6.579229 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141982 5.531512 4.326481 23 C 6.509814 7.708983 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354260 25 C 7.921769 8.925000 9.178736 8.497327 7.470787 26 C 9.045361 10.084818 10.431897 9.819806 8.784994 27 C 10.274686 11.252035 11.508893 10.852204 9.873029 28 C 10.517037 11.393849 11.480847 10.730055 9.831538 29 C 9.573851 10.386797 10.359668 9.538041 8.681085 30 C 8.245314 9.114854 9.155384 8.352700 7.427916 31 C 11.879757 12.709104 12.735173 11.964358 11.117835 32 H 5.087662 5.351757 5.605710 5.500785 5.184515 33 H 4.363739 5.517816 6.418839 6.299399 5.293073 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879739 4.877886 3.927052 2.710290 37 H 7.372284 8.578459 9.258274 8.873687 7.743910 38 H 9.086765 10.193760 10.677995 10.154998 9.078656 39 H 11.153734 12.155254 12.472581 11.858531 10.868324 40 H 9.988824 10.704907 10.538346 9.652467 8.885885 41 H 7.582821 8.384214 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280511 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900330 10.063744 11.410328 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900277 4.641936 6.315945 6.646490 8.020034 35 H 6.056510 7.139852 9.260547 8.993845 10.036169 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866238 2.720079 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912715 7.107872 43 H 2.760518 3.459557 5.192559 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546132 13.799246 14.025710 13.025326 11.694504 33 H 9.529388 10.882524 11.446178 10.754746 9.384787 34 H 9.029314 10.313628 10.695884 9.865569 8.517188 35 H 11.285651 12.318108 12.237860 11.100070 9.949168 36 H 6.272661 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226473 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316890 9.468573 9.579058 8.554581 7.265406 43 H 7.692803 8.943988 9.302250 8.487196 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085435 5.297138 3.913829 0.000000 35 H 13.449764 6.248118 7.400131 4.270772 0.000000 36 H 8.658572 6.852049 5.458622 4.524224 5.861570 37 H 6.614812 10.736785 7.233193 7.071238 10.193291 38 H 4.586666 12.542876 9.258073 8.942313 11.559347 39 H 2.679547 14.679754 11.596350 11.124756 13.283195 40 H 2.681471 13.369777 11.384316 10.380568 11.221578 41 H 4.602936 10.954610 8.963132 7.968213 9.091436 42 H 10.904447 4.601816 3.843738 4.546296 6.153221 43 H 10.678927 5.144807 2.777611 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491974 10.401370 8.889900 43 H 3.311284 6.023451 7.659224 9.766424 9.016718 41 42 43 41 H 0.000000 42 H 6.527439 0.000000 43 H 6.649717 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098734 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859049806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000067 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2640 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2871 1384. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000544 -0.000000138 -0.000000245 2 9 -0.000000648 0.000001304 0.000000283 3 9 0.000000476 0.000000047 0.000000255 4 8 -0.000000650 0.000000036 -0.000000313 5 1 -0.000000695 0.000000340 -0.000000148 6 7 -0.000000964 -0.000000243 -0.000000494 7 7 -0.000000321 -0.000000230 -0.000000272 8 7 -0.000000494 -0.000000294 -0.000000336 9 7 0.000000232 -0.000000176 0.000000014 10 7 0.000001432 -0.000000453 0.000000421 11 6 -0.000000717 -0.000000163 -0.000000349 12 6 -0.000000876 -0.000000285 -0.000000559 13 6 -0.000000287 -0.000000353 -0.000000279 14 6 -0.000000239 0.000000108 -0.000000138 15 6 -0.000000145 0.000000304 0.000000149 16 6 -0.000000467 0.000000721 0.000000081 17 6 -0.000000407 0.000000941 0.000000212 18 6 -0.000000009 0.000001020 0.000000444 19 6 0.000000284 0.000000673 0.000000436 20 6 0.000000098 0.000000382 0.000000143 21 6 -0.000000004 -0.000000027 -0.000000016 22 6 -0.000000032 -0.000000013 -0.000000003 23 6 -0.000000226 -0.000000142 -0.000000201 24 6 0.000000117 -0.000000203 0.000000015 25 6 0.000000384 -0.000000245 0.000000069 26 6 0.000000305 -0.000000314 -0.000000057 27 6 0.000000540 -0.000000407 0.000000096 28 6 0.000000938 -0.000000363 0.000000245 29 6 0.000001077 -0.000000240 0.000000300 30 6 0.000000797 -0.000000253 0.000000231 31 6 0.000001218 -0.000000386 0.000000427 32 1 -0.000000655 -0.000000145 -0.000000340 33 1 -0.000001058 -0.000000308 -0.000000575 34 1 -0.000000757 0.000000692 -0.000000000 35 1 0.000000026 0.000001239 0.000000555 36 1 0.000000305 -0.000000047 0.000000100 37 1 -0.000000432 -0.000000204 -0.000000290 38 1 -0.000000023 -0.000000316 -0.000000130 39 1 0.000000461 -0.000000422 0.000000026 40 1 0.000001358 -0.000000263 0.000000481 41 1 0.000000881 -0.000000171 0.000000312 42 1 0.000000061 -0.000000429 -0.000000169 43 1 -0.000000339 -0.000000573 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000486 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 0.000000018 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 21 22 89 DE= 1.18D-11 DEPred=-8.52D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00317 0.00479 0.00566 0.00848 Eigenvalues --- 0.01201 0.01473 0.01511 0.01618 0.01736 Eigenvalues --- 0.01760 0.01811 0.01952 0.02016 0.02019 Eigenvalues --- 0.02030 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02286 0.02322 0.02402 0.02426 0.02447 Eigenvalues --- 0.02529 0.04115 0.04679 0.04854 0.05469 Eigenvalues --- 0.05760 0.06426 0.06513 0.07237 0.07569 Eigenvalues --- 0.07839 0.08209 0.09461 0.12205 0.12827 Eigenvalues --- 0.14600 0.15490 0.15804 0.15912 0.15986 Eigenvalues --- 0.15997 0.16005 0.16007 0.16026 0.16110 Eigenvalues --- 0.16250 0.17454 0.19244 0.19869 0.22006 Eigenvalues --- 0.22722 0.22927 0.22986 0.23266 0.23815 Eigenvalues --- 0.23982 0.24123 0.24355 0.24566 0.24939 Eigenvalues --- 0.25085 0.25114 0.25329 0.25750 0.26088 Eigenvalues --- 0.26761 0.28373 0.31203 0.33211 0.33683 Eigenvalues --- 0.34442 0.34731 0.35024 0.35113 0.35300 Eigenvalues --- 0.35389 0.35429 0.35491 0.35578 0.35721 Eigenvalues --- 0.35913 0.35988 0.36296 0.36930 0.38972 Eigenvalues --- 0.39393 0.39834 0.40484 0.41234 0.41925 Eigenvalues --- 0.42526 0.42620 0.44293 0.44720 0.44979 Eigenvalues --- 0.45128 0.45956 0.46125 0.46191 0.48049 Eigenvalues --- 0.48115 0.49819 0.50493 0.50657 0.51026 Eigenvalues --- 0.52452 0.53214 0.53748 0.54936 0.55534 Eigenvalues --- 0.58756 0.65088 1.25792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.53910550D-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: 0.59292 0.40708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 -0.00000 0.00000 -0.00000 2.61928 R29 2.05833 0.00000 -0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 -0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 -0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 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0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-3.772869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331333 7.730133 2 9 0 -0.352822 7.444801 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922073 5.014923 5 1 0 1.729872 5.728165 4.974034 6 7 0 5.251784 6.053656 1.657572 7 7 0 4.960972 8.133031 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456855 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426771 8.133839 2.247573 18 6 0 0.414305 9.532613 2.229124 19 6 0 1.242981 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080266 6.424620 12.164967 27 6 0 0.738720 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770123 9.173889 12.576462 30 6 0 1.111113 8.694465 11.319396 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860728 0.503272 33 1 0 4.821115 5.044698 3.509836 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281966 10.036602 1.560094 36 1 0 2.512609 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978872 38 1 0 1.200919 5.356513 12.025067 39 1 0 0.594945 6.199628 14.246746 40 1 0 0.648802 10.238582 12.741187 41 1 0 1.257396 9.383459 10.496438 42 1 0 4.635619 8.596726 4.966889 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715014 8 N 5.306315 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634524 5.252147 12 C 5.562143 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929851 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987843 6.089049 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080606 39 H 6.762143 12.963930 10.500012 9.468112 9.353797 40 H 7.178476 11.744762 8.248867 9.080057 9.046615 41 H 4.991981 9.460670 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601789 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911295 3.607674 5.631027 12.997692 17 C 5.287345 4.542553 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205516 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320427 9.368626 8.378148 2.445863 5.401555 26 C 11.311256 10.533169 9.463172 3.728837 4.841880 27 C 12.632739 11.758213 10.733198 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941680 10.131301 4.231624 3.518079 30 C 10.838352 9.618454 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195339 8.898964 7.664338 3.347441 7.724821 38 H 11.152599 10.589517 9.435349 4.086544 5.639627 39 H 13.423664 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288985 10.584229 4.868848 3.501103 41 H 10.255158 8.880150 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760317 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009430 8.122219 7.327446 8.305877 27 C 12.802687 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192346 10.997145 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542050 5.707943 6.866740 38 H 11.501795 9.841121 8.166744 7.374747 8.443109 39 H 13.664601 12.114030 10.239140 9.476273 10.435231 40 H 12.512530 11.523824 9.152578 8.458813 9.015588 41 H 10.079263 9.076886 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141979 5.531509 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457412 6.354257 25 C 7.921763 8.924993 9.178727 8.497321 7.470784 26 C 9.045347 10.084800 10.431879 9.819794 8.784988 27 C 10.274673 11.252017 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578454 9.258269 8.873683 7.743908 38 H 9.086747 10.193735 10.677971 10.154982 9.078648 39 H 11.153716 12.155230 12.472557 11.858514 10.868315 40 H 9.988829 10.704914 10.538352 9.652469 8.885885 41 H 7.582830 8.384227 8.311530 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063746 11.410330 33 H 4.675926 5.288493 6.624129 7.230805 8.677644 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260541 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760518 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529398 10.882532 11.446180 10.754741 9.384782 34 H 9.029300 10.313614 10.695877 9.865569 8.517190 35 H 11.285628 12.318085 12.237847 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241004 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554576 7.265400 43 H 7.692820 8.944004 9.302255 8.487190 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085428 5.297137 3.913835 0.000000 35 H 13.449750 6.248122 7.400137 4.270772 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736786 7.233193 7.071233 10.193285 38 H 4.586665 12.542890 9.258089 8.942293 11.559318 39 H 2.679547 14.679765 11.596362 11.124738 13.283165 40 H 2.681472 13.369769 11.384308 10.380574 11.221584 41 H 4.602936 10.954601 8.963121 7.968223 9.091450 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491997 10.401388 8.889888 43 H 3.311284 6.023455 7.659253 9.766446 9.016704 41 42 43 41 H 0.000000 42 H 6.527422 0.000000 43 H 6.649697 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859098612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000026 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2610 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000104 -0.000000255 2 9 -0.000000658 0.000001295 0.000000275 3 9 0.000000461 0.000000062 0.000000229 4 8 -0.000000644 0.000000087 -0.000000246 5 1 -0.000000716 0.000000329 -0.000000163 6 7 -0.000000995 -0.000000206 -0.000000536 7 7 -0.000000352 -0.000000244 -0.000000250 8 7 -0.000000496 -0.000000279 -0.000000332 9 7 0.000000245 -0.000000122 0.000000048 10 7 0.000001445 -0.000000458 0.000000414 11 6 -0.000000665 -0.000000196 -0.000000372 12 6 -0.000000879 -0.000000269 -0.000000500 13 6 -0.000000249 -0.000000355 -0.000000263 14 6 -0.000000267 0.000000039 -0.000000126 15 6 -0.000000190 0.000000336 0.000000076 16 6 -0.000000465 0.000000697 0.000000096 17 6 -0.000000376 0.000001024 0.000000264 18 6 -0.000000013 0.000000986 0.000000434 19 6 0.000000225 0.000000647 0.000000363 20 6 0.000000156 0.000000362 0.000000224 21 6 0.000000018 -0.000000046 -0.000000017 22 6 -0.000000050 -0.000000082 -0.000000045 23 6 -0.000000276 -0.000000178 -0.000000193 24 6 0.000000123 -0.000000187 -0.000000028 25 6 0.000000402 -0.000000242 0.000000075 26 6 0.000000292 -0.000000311 -0.000000011 27 6 0.000000559 -0.000000385 0.000000079 28 6 0.000000945 -0.000000362 0.000000246 29 6 0.000001057 -0.000000267 0.000000324 30 6 0.000000789 -0.000000229 0.000000235 31 6 0.000001203 -0.000000387 0.000000400 32 1 -0.000000653 -0.000000141 -0.000000343 33 1 -0.000001053 -0.000000316 -0.000000587 34 1 -0.000000756 0.000000698 -0.000000027 35 1 0.000000048 0.000001244 0.000000565 36 1 0.000000311 -0.000000048 0.000000113 37 1 -0.000000433 -0.000000207 -0.000000276 38 1 -0.000000006 -0.000000331 -0.000000144 39 1 0.000000467 -0.000000422 0.000000023 40 1 0.000001352 -0.000000261 0.000000476 41 1 0.000000875 -0.000000170 0.000000307 42 1 0.000000046 -0.000000426 -0.000000164 43 1 -0.000000325 -0.000000576 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000485 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 0.000000007 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 21 22 90 DE= 2.18D-11 DEPred=-3.77D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00316 0.00476 0.00568 0.00845 Eigenvalues --- 0.01196 0.01474 0.01511 0.01617 0.01736 Eigenvalues --- 0.01759 0.01811 0.01952 0.02016 0.02018 Eigenvalues --- 0.02025 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02160 0.02168 0.02251 Eigenvalues --- 0.02296 0.02323 0.02401 0.02425 0.02447 Eigenvalues --- 0.02529 0.04113 0.04677 0.04851 0.05470 Eigenvalues --- 0.05763 0.06429 0.06492 0.07222 0.07558 Eigenvalues --- 0.07837 0.08209 0.09458 0.12165 0.12811 Eigenvalues --- 0.14580 0.15473 0.15793 0.15910 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16026 0.16112 Eigenvalues --- 0.16246 0.17457 0.19199 0.19849 0.22004 Eigenvalues --- 0.22720 0.22916 0.22980 0.23269 0.23817 Eigenvalues --- 0.23980 0.24122 0.24350 0.24569 0.24937 Eigenvalues --- 0.25087 0.25115 0.25319 0.25751 0.26095 Eigenvalues --- 0.26753 0.28378 0.31193 0.33203 0.33679 Eigenvalues --- 0.34441 0.34731 0.35024 0.35114 0.35299 Eigenvalues --- 0.35389 0.35428 0.35492 0.35578 0.35723 Eigenvalues --- 0.35913 0.35988 0.36287 0.36930 0.38949 Eigenvalues --- 0.39392 0.39836 0.40498 0.41226 0.41925 Eigenvalues --- 0.42518 0.42592 0.44291 0.44723 0.44978 Eigenvalues --- 0.45117 0.45952 0.46122 0.46191 0.48042 Eigenvalues --- 0.48114 0.49811 0.50491 0.50641 0.51033 Eigenvalues --- 0.52449 0.53212 0.53749 0.54940 0.55534 Eigenvalues --- 0.58735 0.65038 1.25796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.00064362D-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= 6.25960668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001034 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 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1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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-3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09444 0.00000 0.00000 0.00002 0.00002 -3.09442 D80 0.04736 0.00000 0.00000 0.00002 0.00002 0.04738 D81 0.05652 0.00000 0.00000 0.00002 0.00002 0.05653 D82 -3.08487 0.00000 0.00000 0.00002 0.00002 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.839828D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730131 2 9 0 -0.352818 7.444808 1.377602 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974032 6 7 0 5.251783 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252198 7.403791 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229121 19 6 0 1.242987 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080285 6.424621 12.164971 27 6 0 0.738739 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770107 9.173887 12.576459 30 6 0 1.111095 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860725 0.503275 33 1 0 4.821109 5.044695 3.509836 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036609 1.560090 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200952 5.356516 12.025074 39 1 0 0.594979 6.199629 14.246754 40 1 0 0.648772 10.238579 12.741181 41 1 0 1.257365 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781458 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038282 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274544 10 N 9.379017 14.720977 11.618803 11.770279 11.680690 11 C 7.286916 5.605727 4.940634 4.634525 5.252148 12 C 5.562142 5.710924 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637305 4.468328 4.398301 24 C 2.575641 8.621224 6.095162 4.931405 4.900140 25 C 4.010474 9.852701 7.098531 6.394725 6.340079 26 C 4.697688 10.929863 8.457949 7.343725 7.253730 27 C 6.079814 12.110988 9.474138 8.687084 8.590043 28 C 6.791822 12.325321 9.328919 9.182230 9.104396 29 C 6.343071 11.387058 8.119340 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063250 7.031742 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522703 5.652895 6.212155 33 H 4.987842 6.089047 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129186 38 H 4.404767 10.961014 8.844520 7.186478 7.080612 39 H 6.762142 12.963946 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046612 41 H 4.991981 9.460661 5.975852 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691161 12.132025 16 C 4.560271 3.911295 3.607673 5.631029 12.997696 17 C 5.287343 4.542553 4.603621 6.676116 13.794631 18 C 5.985900 4.766269 5.095837 6.925851 13.779612 19 C 5.956204 4.300385 4.657749 6.205517 12.996925 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311252 10.533164 9.463167 3.728837 4.841880 27 C 12.632735 11.758208 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838354 9.618456 8.778784 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374657 4.264645 3.729321 5.830940 13.220860 35 H 6.818778 5.660301 6.103005 7.856589 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195339 8.898963 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435340 4.086543 5.639627 39 H 13.423658 12.658919 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868849 3.501103 41 H 10.255164 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428732 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122213 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129377 6.765889 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501788 9.841112 8.166734 7.374745 8.443114 39 H 13.664595 12.114023 10.239132 9.476272 10.435235 40 H 12.512534 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541885 5.716474 6.141980 5.531511 4.326480 23 C 6.509812 7.708981 8.311276 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924996 9.178731 8.497324 7.470785 26 C 9.045354 10.084809 10.431888 9.819800 8.784991 27 C 10.274680 11.252026 11.508884 10.852198 9.873026 28 C 10.517034 11.393844 11.480841 10.730051 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363743 5.517820 6.418843 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086757 10.193748 10.677984 10.154990 9.078652 39 H 11.153725 12.155243 12.472569 11.858523 10.868320 40 H 9.988826 10.704909 10.538348 9.652467 8.885885 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192561 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882527 11.446179 10.754743 9.384785 34 H 9.029307 10.313621 10.695880 9.865568 8.517188 35 H 11.285640 12.318096 12.237853 11.100069 9.949168 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579061 8.554579 7.265404 43 H 7.692811 8.943996 9.302253 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297137 3.913833 0.000000 35 H 13.449757 6.248121 7.400135 4.270771 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614814 10.736785 7.233192 7.071235 10.193288 38 H 4.586665 12.542883 9.258080 8.942303 11.559333 39 H 2.679547 14.679759 11.596355 11.124747 13.283180 40 H 2.681472 13.369774 11.384312 10.380570 11.221580 41 H 4.602936 10.954606 8.963127 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491985 10.401379 8.889895 43 H 3.311284 6.023453 7.659238 9.766434 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858752386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2057 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3241. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2186 1853. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000509 -0.000000094 -0.000000251 2 9 -0.000000665 0.000001287 0.000000266 3 9 0.000000450 0.000000046 0.000000220 4 8 -0.000000651 0.000000072 -0.000000261 5 1 -0.000000706 0.000000334 -0.000000161 6 7 -0.000000992 -0.000000220 -0.000000511 7 7 -0.000000349 -0.000000227 -0.000000256 8 7 -0.000000489 -0.000000296 -0.000000354 9 7 0.000000242 -0.000000137 0.000000034 10 7 0.000001436 -0.000000450 0.000000432 11 6 -0.000000677 -0.000000184 -0.000000363 12 6 -0.000000879 -0.000000282 -0.000000507 13 6 -0.000000260 -0.000000344 -0.000000259 14 6 -0.000000270 0.000000042 -0.000000111 15 6 -0.000000162 0.000000354 0.000000106 16 6 -0.000000467 0.000000682 0.000000093 17 6 -0.000000396 0.000000974 0.000000244 18 6 -0.000000018 0.000000998 0.000000417 19 6 0.000000268 0.000000693 0.000000418 20 6 0.000000158 0.000000369 0.000000219 21 6 0.000000010 -0.000000037 -0.000000011 22 6 -0.000000043 -0.000000078 -0.000000043 23 6 -0.000000258 -0.000000169 -0.000000203 24 6 0.000000122 -0.000000186 -0.000000018 25 6 0.000000398 -0.000000241 0.000000071 26 6 0.000000290 -0.000000313 -0.000000018 27 6 0.000000546 -0.000000358 0.000000089 28 6 0.000000939 -0.000000352 0.000000261 29 6 0.000001063 -0.000000281 0.000000346 30 6 0.000000793 -0.000000230 0.000000245 31 6 0.000001226 -0.000000413 0.000000339 32 1 -0.000000654 -0.000000140 -0.000000345 33 1 -0.000001052 -0.000000307 -0.000000590 34 1 -0.000000758 0.000000695 -0.000000024 35 1 0.000000030 0.000001250 0.000000554 36 1 0.000000311 -0.000000057 0.000000111 37 1 -0.000000434 -0.000000205 -0.000000278 38 1 -0.000000013 -0.000000330 -0.000000144 39 1 0.000000463 -0.000000423 0.000000017 40 1 0.000001358 -0.000000268 0.000000474 41 1 0.000000880 -0.000000170 0.000000308 42 1 0.000000048 -0.000000428 -0.000000167 43 1 -0.000000327 -0.000000576 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 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 21 22 91 Trust test= 0.00D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00320 0.00477 0.00566 0.00847 Eigenvalues --- 0.01198 0.01473 0.01511 0.01618 0.01736 Eigenvalues --- 0.01760 0.01810 0.01952 0.02016 0.02019 Eigenvalues --- 0.02028 0.02058 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02251 Eigenvalues --- 0.02288 0.02322 0.02402 0.02426 0.02447 Eigenvalues --- 0.02530 0.04115 0.04678 0.04853 0.05470 Eigenvalues --- 0.05761 0.06428 0.06510 0.07236 0.07569 Eigenvalues --- 0.07844 0.08209 0.09460 0.12195 0.12826 Eigenvalues --- 0.14601 0.15484 0.15800 0.15910 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16026 0.16111 Eigenvalues --- 0.16250 0.17456 0.19245 0.19872 0.22005 Eigenvalues --- 0.22723 0.22923 0.22980 0.23267 0.23816 Eigenvalues --- 0.23981 0.24125 0.24355 0.24567 0.24937 Eigenvalues --- 0.25086 0.25117 0.25325 0.25751 0.26092 Eigenvalues --- 0.26761 0.28377 0.31198 0.33209 0.33684 Eigenvalues --- 0.34442 0.34732 0.35023 0.35118 0.35299 Eigenvalues --- 0.35389 0.35429 0.35492 0.35578 0.35722 Eigenvalues --- 0.35913 0.35988 0.36290 0.36927 0.38971 Eigenvalues --- 0.39397 0.39833 0.40509 0.41222 0.41926 Eigenvalues --- 0.42526 0.42632 0.44290 0.44720 0.44980 Eigenvalues --- 0.45114 0.45955 0.46125 0.46193 0.48061 Eigenvalues --- 0.48117 0.49829 0.50492 0.50642 0.51032 Eigenvalues --- 0.52450 0.53228 0.53748 0.54942 0.55527 Eigenvalues --- 0.58747 0.65069 1.25797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.10620242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.87078216D-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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 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0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26739 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00004 -0.00004 -3.09446 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04734 D81 0.05653 -0.00000 0.00000 -0.00004 -0.00004 0.05649 D82 -3.08485 -0.00000 0.00000 -0.00004 -0.00004 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.313343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730135 2 9 0 -0.352825 7.444789 1.377612 3 9 0 2.907616 10.175720 4.807865 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974037 6 7 0 5.251786 6.053662 1.657569 7 7 0 4.960969 8.133037 2.522915 8 7 0 4.759209 7.181687 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403801 1.456852 12 6 0 4.934367 5.954323 2.939269 13 6 0 4.383982 7.547950 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171941 7.413921 3.174354 17 6 0 0.426767 8.133830 2.247577 18 6 0 0.414296 9.532603 2.229128 19 6 0 1.242970 10.213562 3.107058 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757074 5.490075 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080238 6.424618 12.164960 27 6 0 0.738690 6.893830 13.426696 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770150 9.173891 12.576467 30 6 0 1.111141 8.694466 11.319402 31 6 0 0.228221 8.761946 14.939581 32 1 0 5.478908 7.860735 0.503268 33 1 0 4.821122 5.044704 3.509834 34 1 0 1.144097 6.332380 3.136367 35 1 0 -0.281978 10.036591 1.560099 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978874 38 1 0 1.200866 5.356510 12.025055 39 1 0 0.594891 6.199625 14.246734 40 1 0 0.648850 10.238586 12.741196 41 1 0 1.257447 9.383462 10.496448 42 1 0 4.635617 8.596732 4.966886 43 1 0 4.951816 6.938780 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781460 5.693053 4.232076 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274542 10 N 9.379018 14.720964 11.618799 11.770279 11.680688 11 C 7.286918 5.605729 4.940634 4.634524 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381705 3.644191 5.091526 4.872276 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886051 2.998011 23 C 1.696432 8.490216 6.637305 4.468329 4.398299 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098530 6.394726 6.340076 26 C 4.697688 10.929835 8.457950 7.343725 7.253721 27 C 6.079815 12.110961 9.474138 8.687085 8.590034 28 C 6.791823 12.325309 9.328917 9.182231 9.104394 29 C 6.343072 11.387064 8.119335 8.449462 8.401850 30 C 5.033084 10.126404 6.915312 7.063251 7.031747 31 C 8.218717 13.638164 10.574951 10.609808 10.524776 32 H 8.337909 5.911565 5.522703 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126587 2.217386 3.386423 3.658140 37 H 2.427480 9.267086 7.705294 5.243160 5.129184 38 H 4.404769 10.960972 8.844525 7.186479 7.080596 39 H 6.762143 12.963907 10.500013 9.468113 9.353790 40 H 7.178476 11.744773 8.248862 9.080057 9.046620 41 H 4.991981 9.460687 5.975844 6.636865 6.639386 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991040 4.691159 12.132020 16 C 4.560272 3.911296 3.607674 5.631025 12.997688 17 C 5.287345 4.542554 4.603622 6.676111 13.794620 18 C 5.985902 4.766271 5.095838 6.925845 13.779599 19 C 5.956205 4.300386 4.657750 6.205513 12.996914 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058388 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311263 10.533176 9.463181 3.728838 4.841880 27 C 12.632746 11.758219 10.733205 4.873961 3.516092 28 C 13.050342 11.949158 11.040072 5.079094 2.596654 29 C 12.208326 10.941675 10.131297 4.231624 3.518079 30 C 10.838348 9.618449 8.778776 2.843842 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818780 5.660303 6.103007 7.856583 14.463842 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724824 38 H 11.152612 10.589530 9.435363 4.086545 5.639627 39 H 13.423674 12.658935 11.586521 5.835936 3.498547 40 H 12.710130 11.288976 10.584221 4.868846 3.501103 41 H 10.255150 8.880139 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427006 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533758 10.009439 8.122228 7.327447 8.305872 27 C 12.802693 11.334571 9.360034 8.589732 9.505044 28 C 13.076454 11.782453 9.622237 8.875556 9.660746 29 C 12.118901 10.980979 8.700755 7.966990 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312685 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129380 6.765891 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542052 5.707944 6.866738 38 H 11.501807 9.841134 8.166759 7.374750 8.443102 39 H 13.664610 12.114040 10.239152 9.476275 10.435224 40 H 12.512522 11.523816 9.152569 8.458810 9.015590 41 H 10.079254 9.076877 6.726593 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714188 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178722 8.497317 7.470781 26 C 9.045337 10.084786 10.431865 9.819784 8.784983 27 C 10.274664 11.252004 11.508862 10.852182 9.873017 28 C 10.517027 11.393834 11.480830 10.730042 9.831530 29 C 9.573853 10.386800 10.359669 9.538039 8.681082 30 C 8.245320 9.114861 9.155389 8.352701 7.427915 31 C 11.879746 12.709088 12.735155 11.964343 11.117825 32 H 5.087663 5.351759 5.605715 5.500790 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372278 8.578451 9.258265 8.873681 7.743907 38 H 9.086732 10.193715 10.677952 10.154969 9.078642 39 H 11.153703 12.155212 12.472538 11.858502 10.868309 40 H 9.988835 10.704923 10.538359 9.652473 8.885885 41 H 7.582840 8.384240 8.311542 7.435883 6.550049 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288493 6.624131 7.230807 8.677646 34 H 3.900275 4.641931 6.315939 6.646482 8.020025 35 H 6.056507 7.139845 9.260537 8.993833 10.036152 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546146 13.799259 14.025713 13.025318 11.694496 33 H 9.529406 10.882540 11.446183 10.754738 9.384779 34 H 9.029290 10.313605 10.695874 9.865572 8.517194 35 H 11.285612 12.318069 12.237839 11.100071 9.949174 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316915 9.468596 9.579064 8.554570 7.265393 43 H 7.692834 8.944016 9.302259 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297138 3.913834 0.000000 35 H 13.449742 6.248124 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524222 5.861568 37 H 6.614817 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542901 9.258103 8.942277 11.559294 39 H 2.679547 14.679773 11.596374 11.124725 13.283143 40 H 2.681472 13.369762 11.384301 10.380581 11.221594 41 H 4.602936 10.954592 8.963112 7.968234 9.091465 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690882 7.080205 8.492015 10.401402 8.889876 43 H 3.311284 6.023457 7.659276 9.766464 9.016692 41 42 43 41 H 0.000000 42 H 6.527406 0.000000 43 H 6.649680 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859406614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1960. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000480 -0.000000095 -0.000000274 2 9 -0.000000659 0.000001294 0.000000274 3 9 0.000000456 0.000000058 0.000000216 4 8 -0.000000662 0.000000098 -0.000000225 5 1 -0.000000698 0.000000335 -0.000000166 6 7 -0.000000998 -0.000000206 -0.000000532 7 7 -0.000000365 -0.000000262 -0.000000253 8 7 -0.000000502 -0.000000280 -0.000000317 9 7 0.000000250 -0.000000125 0.000000042 10 7 0.000001445 -0.000000453 0.000000426 11 6 -0.000000650 -0.000000178 -0.000000396 12 6 -0.000000881 -0.000000267 -0.000000487 13 6 -0.000000233 -0.000000357 -0.000000254 14 6 -0.000000256 -0.000000007 -0.000000094 15 6 -0.000000208 0.000000389 0.000000060 16 6 -0.000000477 0.000000693 0.000000083 17 6 -0.000000377 0.000000995 0.000000266 18 6 -0.000000012 0.000000995 0.000000428 19 6 0.000000251 0.000000642 0.000000387 20 6 0.000000150 0.000000365 0.000000226 21 6 0.000000013 -0.000000057 -0.000000013 22 6 -0.000000058 -0.000000072 -0.000000066 23 6 -0.000000294 -0.000000183 -0.000000175 24 6 0.000000122 -0.000000171 -0.000000041 25 6 0.000000408 -0.000000242 0.000000084 26 6 0.000000285 -0.000000319 -0.000000005 27 6 0.000000566 -0.000000379 0.000000082 28 6 0.000000946 -0.000000353 0.000000249 29 6 0.000001048 -0.000000272 0.000000327 30 6 0.000000789 -0.000000221 0.000000241 31 6 0.000001201 -0.000000396 0.000000375 32 1 -0.000000652 -0.000000140 -0.000000346 33 1 -0.000001052 -0.000000310 -0.000000591 34 1 -0.000000754 0.000000702 -0.000000030 35 1 0.000000042 0.000001247 0.000000559 36 1 0.000000319 -0.000000058 0.000000109 37 1 -0.000000434 -0.000000212 -0.000000268 38 1 0.000000003 -0.000000331 -0.000000149 39 1 0.000000468 -0.000000422 0.000000021 40 1 0.000001351 -0.000000266 0.000000473 41 1 0.000000873 -0.000000172 0.000000304 42 1 0.000000043 -0.000000431 -0.000000161 43 1 -0.000000325 -0.000000573 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 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 21 22 92 DE= 2.64D-11 DEPred=-2.31D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00317 0.00473 0.00568 0.00844 Eigenvalues --- 0.01195 0.01474 0.01512 0.01617 0.01736 Eigenvalues --- 0.01760 0.01811 0.01952 0.02016 0.02018 Eigenvalues --- 0.02024 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02160 0.02168 0.02252 Eigenvalues --- 0.02296 0.02323 0.02401 0.02425 0.02447 Eigenvalues --- 0.02530 0.04112 0.04674 0.04851 0.05470 Eigenvalues --- 0.05762 0.06428 0.06494 0.07221 0.07557 Eigenvalues --- 0.07838 0.08209 0.09458 0.12161 0.12805 Eigenvalues --- 0.14571 0.15471 0.15793 0.15909 0.15986 Eigenvalues --- 0.15997 0.16006 0.16006 0.16026 0.16112 Eigenvalues --- 0.16247 0.17454 0.19188 0.19852 0.22003 Eigenvalues --- 0.22722 0.22915 0.22977 0.23270 0.23818 Eigenvalues --- 0.23980 0.24125 0.24352 0.24567 0.24936 Eigenvalues --- 0.25087 0.25118 0.25316 0.25751 0.26098 Eigenvalues --- 0.26754 0.28380 0.31193 0.33205 0.33686 Eigenvalues --- 0.34441 0.34732 0.35023 0.35117 0.35298 Eigenvalues --- 0.35389 0.35429 0.35492 0.35578 0.35723 Eigenvalues --- 0.35912 0.35989 0.36283 0.36924 0.38951 Eigenvalues --- 0.39396 0.39836 0.40504 0.41223 0.41924 Eigenvalues --- 0.42518 0.42604 0.44290 0.44720 0.44978 Eigenvalues --- 0.45109 0.45953 0.46124 0.46194 0.48051 Eigenvalues --- 0.48118 0.49808 0.50494 0.50638 0.51036 Eigenvalues --- 0.52447 0.53219 0.53753 0.54942 0.55532 Eigenvalues --- 0.58735 0.65039 1.25800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.46520222D-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= 6.36565506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00004 0.00004 -3.09442 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05649 0.00000 0.00000 0.00004 0.00004 0.05653 D82 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-0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.364903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730132 2 9 0 -0.352818 7.444807 1.377602 3 9 0 2.907626 10.175719 4.807866 4 8 0 2.678581 5.922072 5.014923 5 1 0 1.729867 5.728166 4.974032 6 7 0 5.251782 6.053654 1.657573 7 7 0 4.960974 8.133028 2.522921 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252198 7.403792 1.456858 12 6 0 4.934360 5.954314 2.939272 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980877 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426775 8.133844 2.247570 18 6 0 0.414311 9.532617 2.229121 19 6 0 1.242986 10.213570 3.107054 20 6 0 2.014236 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757060 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080283 6.424621 12.164971 27 6 0 0.738737 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770109 9.173887 12.576460 30 6 0 1.111097 8.694464 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860727 0.503275 33 1 0 4.821109 5.044695 3.509835 34 1 0 1.144093 6.332389 3.136361 35 1 0 -0.281958 10.036608 1.560090 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614388 4.611565 9.978872 38 1 0 1.200948 5.356516 12.025073 39 1 0 0.594976 6.199629 14.246754 40 1 0 0.648775 10.238579 12.741182 41 1 0 1.257368 9.383457 10.496432 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951808 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781457 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306315 5.533393 3.762737 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274544 10 N 9.379017 14.720976 11.618803 11.770279 11.680690 11 C 7.286917 5.605727 4.940633 4.634525 5.252148 12 C 5.562143 5.710923 5.041781 3.065601 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862503 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490222 6.637305 4.468328 4.398301 24 C 2.575641 8.621223 6.095162 4.931405 4.900140 25 C 4.010474 9.852700 7.098531 6.394725 6.340079 26 C 4.697688 10.929862 8.457949 7.343725 7.253730 27 C 6.079814 12.110987 9.474138 8.687084 8.590043 28 C 6.791822 12.325321 9.328919 9.182230 9.104397 29 C 6.343071 11.387058 8.119340 8.449462 8.401847 30 C 5.033084 10.126396 6.915317 7.063250 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524779 32 H 8.337908 5.911563 5.522702 5.652896 6.212155 33 H 4.987844 6.089046 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267092 7.705295 5.243160 5.129186 38 H 4.404767 10.961012 8.844520 7.186478 7.080611 39 H 6.762142 12.963944 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046613 41 H 4.991981 9.460662 5.975852 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691161 12.132025 16 C 4.560270 3.911295 3.607673 5.631028 12.997696 17 C 5.287342 4.542553 4.603621 6.676116 13.794630 18 C 5.985899 4.766269 5.095837 6.925851 13.779611 19 C 5.956203 4.300384 4.657748 6.205517 12.996924 20 C 5.277266 3.567313 3.633362 5.090813 12.186709 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482186 8.004702 6.821096 2.312073 7.791438 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533164 9.463168 3.728837 4.841880 27 C 12.632736 11.758208 10.733193 4.873960 3.516092 28 C 13.050340 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941681 10.131304 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374657 4.264645 3.729321 5.830940 13.220860 35 H 6.818776 5.660300 6.103005 7.856589 14.463857 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898963 7.664338 3.347441 7.724820 38 H 11.152593 10.589510 9.435341 4.086543 5.639627 39 H 13.423660 12.658919 11.586504 5.835936 3.498547 40 H 12.710141 11.288989 10.584234 4.868849 3.501103 41 H 10.255163 8.880155 8.145754 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531236 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761765 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534050 3.563715 2.581085 3.655278 23 C 8.856053 7.184081 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093478 26 C 11.533748 10.009427 8.122213 7.327445 8.305880 27 C 12.802683 11.334560 9.360021 8.589731 9.505052 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357423 6.590910 7.312683 31 C 14.452294 13.192346 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565650 3.814172 3.852872 2.806077 2.181292 35 H 6.129376 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542049 5.707943 6.866741 38 H 11.501789 9.841114 8.166734 7.374745 8.443113 39 H 13.664595 12.114024 10.239133 9.476272 10.435235 40 H 12.512534 11.523828 9.152583 8.458814 9.015587 41 H 10.079268 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857962 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045353 10.084808 10.431887 9.819799 8.784991 27 C 10.274679 11.252025 11.508883 10.852197 9.873025 28 C 10.517033 11.393844 11.480841 10.730050 9.831535 29 C 9.573851 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709098 12.735167 11.964353 11.117831 32 H 5.087662 5.351757 5.605712 5.500787 5.184516 33 H 4.363742 5.517819 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873684 7.743909 38 H 9.086755 10.193747 10.677982 10.154989 9.078652 39 H 11.153725 12.155241 12.472568 11.858522 10.868319 40 H 9.988826 10.704910 10.538348 9.652467 8.885885 41 H 7.582825 8.384220 8.311524 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624129 7.230804 8.677644 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260543 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912718 7.107874 43 H 2.760519 3.459559 5.192562 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694502 33 H 9.529394 10.882529 11.446180 10.754744 9.384785 34 H 9.029306 10.313621 10.695880 9.865569 8.517189 35 H 11.285638 12.318095 12.237853 11.100069 9.949168 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265403 43 H 7.692812 8.943997 9.302253 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085431 5.297137 3.913833 0.000000 35 H 13.449756 6.248120 7.400134 4.270771 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614814 10.736786 7.233194 7.071235 10.193287 38 H 4.586666 12.542884 9.258082 8.942302 11.559331 39 H 2.679547 14.679759 11.596357 11.124747 13.283179 40 H 2.681472 13.369773 11.384313 10.380571 11.221580 41 H 4.602936 10.954605 8.963127 7.968218 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491986 10.401379 8.889894 43 H 3.311284 6.023453 7.659239 9.766436 9.016711 41 42 43 41 H 0.000000 42 H 6.527430 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858975807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000036 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2038 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000523 -0.000000106 -0.000000244 2 9 -0.000000665 0.000001287 0.000000265 3 9 0.000000462 0.000000049 0.000000235 4 8 -0.000000649 0.000000062 -0.000000279 5 1 -0.000000705 0.000000335 -0.000000157 6 7 -0.000000984 -0.000000220 -0.000000508 7 7 -0.000000338 -0.000000222 -0.000000262 8 7 -0.000000492 -0.000000293 -0.000000350 9 7 0.000000234 -0.000000145 0.000000043 10 7 0.000001433 -0.000000449 0.000000433 11 6 -0.000000690 -0.000000190 -0.000000353 12 6 -0.000000875 -0.000000285 -0.000000528 13 6 -0.000000272 -0.000000341 -0.000000263 14 6 -0.000000271 0.000000065 -0.000000125 15 6 -0.000000155 0.000000336 0.000000115 16 6 -0.000000456 0.000000695 0.000000102 17 6 -0.000000395 0.000000971 0.000000240 18 6 -0.000000019 0.000001002 0.000000419 19 6 0.000000270 0.000000698 0.000000422 20 6 0.000000139 0.000000354 0.000000197 21 6 0.000000012 -0.000000032 -0.000000021 22 6 -0.000000038 -0.000000068 -0.000000034 23 6 -0.000000244 -0.000000160 -0.000000206 24 6 0.000000121 -0.000000196 -0.000000003 25 6 0.000000392 -0.000000241 0.000000067 26 6 0.000000293 -0.000000312 -0.000000029 27 6 0.000000541 -0.000000364 0.000000090 28 6 0.000000936 -0.000000355 0.000000263 29 6 0.000001068 -0.000000274 0.000000340 30 6 0.000000795 -0.000000240 0.000000241 31 6 0.000001230 -0.000000412 0.000000346 32 1 -0.000000655 -0.000000142 -0.000000340 33 1 -0.000001054 -0.000000310 -0.000000584 34 1 -0.000000759 0.000000694 -0.000000018 35 1 0.000000029 0.000001247 0.000000555 36 1 0.000000307 -0.000000052 0.000000110 37 1 -0.000000433 -0.000000199 -0.000000286 38 1 -0.000000018 -0.000000324 -0.000000140 39 1 0.000000461 -0.000000423 0.000000018 40 1 0.000001359 -0.000000266 0.000000475 41 1 0.000000882 -0.000000169 0.000000310 42 1 0.000000052 -0.000000428 -0.000000168 43 1 -0.000000329 -0.000000577 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000486 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 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 21 22 93 DE= 4.55D-13 DEPred=-2.36D-12 R=-1.92D-01 Trust test=-1.92D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00324 0.00477 0.00565 0.00847 Eigenvalues --- 0.01198 0.01473 0.01511 0.01618 0.01736 Eigenvalues --- 0.01760 0.01810 0.01953 0.02016 0.02019 Eigenvalues --- 0.02028 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02252 Eigenvalues --- 0.02286 0.02322 0.02403 0.02427 0.02447 Eigenvalues --- 0.02530 0.04114 0.04679 0.04854 0.05471 Eigenvalues --- 0.05761 0.06429 0.06508 0.07240 0.07573 Eigenvalues --- 0.07848 0.08209 0.09459 0.12207 0.12831 Eigenvalues --- 0.14609 0.15485 0.15799 0.15910 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16026 0.16111 Eigenvalues --- 0.16251 0.17456 0.19269 0.19874 0.22004 Eigenvalues --- 0.22725 0.22925 0.22976 0.23267 0.23817 Eigenvalues --- 0.23981 0.24127 0.24357 0.24565 0.24937 Eigenvalues --- 0.25086 0.25118 0.25329 0.25750 0.26092 Eigenvalues --- 0.26765 0.28382 0.31200 0.33209 0.33698 Eigenvalues --- 0.34442 0.34732 0.35023 0.35118 0.35299 Eigenvalues --- 0.35389 0.35430 0.35493 0.35578 0.35721 Eigenvalues --- 0.35914 0.35988 0.36287 0.36924 0.38978 Eigenvalues --- 0.39403 0.39834 0.40515 0.41225 0.41925 Eigenvalues --- 0.42527 0.42654 0.44292 0.44714 0.44981 Eigenvalues --- 0.45104 0.45955 0.46124 0.46196 0.48073 Eigenvalues --- 0.48120 0.49847 0.50496 0.50638 0.51034 Eigenvalues --- 0.52448 0.53236 0.53754 0.54951 0.55527 Eigenvalues --- 0.58749 0.65086 1.25802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.66148446D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.69683035D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004003 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32129 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05653 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.115072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178120 5.331332 7.730136 2 9 0 -0.352828 7.444778 1.377617 3 9 0 2.907609 10.175720 4.807864 4 8 0 2.678599 5.922072 5.014925 5 1 0 1.729887 5.728158 4.974039 6 7 0 5.251787 6.053669 1.657566 7 7 0 4.960967 8.133043 2.522913 8 7 0 4.759210 7.181692 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403808 1.456850 12 6 0 4.934370 5.954329 2.939267 13 6 0 4.383984 7.547954 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980874 8.110976 4.082106 16 6 0 1.171941 7.413915 3.174356 17 6 0 0.426764 8.133822 2.247580 18 6 0 0.414288 9.532595 2.229130 19 6 0 1.242962 10.213556 3.107059 20 6 0 2.014222 9.506322 3.991425 21 6 0 2.512157 7.838987 6.463634 22 6 0 2.175593 7.115836 7.593918 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080212 6.424616 12.164954 27 6 0 0.738663 6.893829 13.426690 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770175 9.173894 12.576472 30 6 0 1.111166 8.694468 11.319407 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478904 7.860743 0.503266 33 1 0 4.821127 5.044710 3.509832 34 1 0 1.144100 6.332374 3.136370 35 1 0 -0.281988 10.036580 1.560103 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614417 4.611563 9.978876 38 1 0 1.200819 5.356506 12.025046 39 1 0 0.594844 6.199624 14.246723 40 1 0 0.648894 10.238590 12.741205 41 1 0 1.257492 9.383465 10.496458 42 1 0 4.635616 8.596738 4.966884 43 1 0 4.951820 6.938786 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781458 5.693052 4.232076 4.848580 7 N 6.535212 5.479217 3.689147 4.038282 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379019 14.720959 11.618797 11.770279 11.680687 11 C 7.286919 5.605729 4.940633 4.634525 5.252147 12 C 5.562146 5.710924 5.041781 3.065599 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910992 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490213 6.637304 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931406 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340075 26 C 4.697689 10.929821 8.457951 7.343726 7.253716 27 C 6.079815 12.110948 9.474138 8.687085 8.590030 28 C 6.791824 12.325305 9.328915 9.182231 9.104394 29 C 6.343072 11.387069 8.119332 8.449463 8.401853 30 C 5.033084 10.126411 6.915310 7.063251 7.031750 31 C 8.218718 13.638160 10.574949 10.609808 10.524776 32 H 8.337911 5.911566 5.522702 5.652895 6.212154 33 H 4.987847 6.089046 5.627939 2.761430 3.488090 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404770 10.960951 8.844527 7.186479 7.080589 39 H 6.762144 12.963888 10.500014 9.468113 9.353784 40 H 7.178477 11.744785 8.248858 9.080057 9.046625 41 H 4.991981 9.460703 5.975840 6.636866 6.639393 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363410 2.991039 4.691158 12.132018 16 C 4.560270 3.911297 3.607674 5.631023 12.997685 17 C 5.287343 4.542555 4.603622 6.676109 13.794615 18 C 5.985900 4.766271 5.095838 6.925843 13.779594 19 C 5.956204 4.300386 4.657749 6.205512 12.996910 20 C 5.277266 3.567314 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482189 8.004707 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311270 10.533182 9.463188 3.728838 4.841880 27 C 12.632752 11.758224 10.733211 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079093 2.596654 29 C 12.208323 10.941671 10.131293 4.231623 3.518079 30 C 10.838345 9.618444 8.778772 2.843841 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022347 34 H 4.374657 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660303 6.103006 7.856581 14.463836 36 H 6.325783 4.810592 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664342 3.347441 7.724825 38 H 11.152623 10.589541 9.435376 4.086546 5.639626 39 H 13.423683 12.658944 11.586531 5.835937 3.498547 40 H 12.710123 11.288968 10.584213 4.868845 3.501103 41 H 10.255142 8.880129 8.145728 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300144 1.559397 0.000000 15 C 4.253655 3.831494 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943979 5.054417 4.761766 3.851978 2.404427 18 C 5.341672 5.808564 5.144367 4.384468 2.812243 19 C 5.166411 5.638764 4.465621 3.875124 2.432298 20 C 4.618343 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063244 7.617462 5.678459 4.816680 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533764 10.009446 8.122236 7.327449 8.305867 27 C 12.802698 11.334578 9.360041 8.589733 9.505039 28 C 13.076455 11.782455 9.622238 8.875555 9.660744 29 C 12.118897 10.980976 8.700751 7.966988 8.645799 30 C 10.774225 9.609995 7.357410 6.590907 7.312686 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129380 6.765889 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898177 6.542053 5.707944 6.866737 38 H 11.501818 9.841147 8.166773 7.374752 8.443096 39 H 13.664618 12.114050 10.239162 9.476276 10.435218 40 H 12.512514 11.523810 9.152560 8.458808 9.015592 41 H 10.079245 9.076868 6.726582 5.981322 6.579241 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612396 7.703785 8.076878 7.457407 6.354254 25 C 7.921757 8.924985 9.178719 8.497314 7.470779 26 C 9.045329 10.084775 10.431854 9.819777 8.784979 27 C 10.274656 11.251993 11.508851 10.852174 9.873013 28 C 10.517024 11.393830 11.480825 10.730038 9.831527 29 C 9.573856 10.386804 10.359672 9.538040 8.681082 30 C 8.245323 9.114865 9.155393 8.352703 7.427915 31 C 11.879743 12.709084 12.735150 11.964339 11.117823 32 H 5.087663 5.351760 5.605715 5.500789 5.184517 33 H 4.363742 5.517819 6.418843 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086719 10.193698 10.677936 10.154959 9.078637 39 H 11.153692 12.155197 12.472523 11.858491 10.868303 40 H 9.988842 10.704931 10.538368 9.652477 8.885887 41 H 7.582850 8.384253 8.311555 7.435891 6.550052 42 H 4.075447 5.032230 5.117689 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900334 10.063748 11.410332 33 H 4.675925 5.288494 6.624133 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546152 13.799264 14.025713 13.025314 11.694492 33 H 9.529414 10.882547 11.446185 10.754736 9.384776 34 H 9.029282 10.313597 10.695872 9.865576 8.517198 35 H 11.285599 12.318056 12.237834 11.100075 9.949179 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316923 9.468603 9.579065 8.554564 7.265386 43 H 7.692846 8.944027 9.302261 8.487178 7.160036 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913832 0.000000 35 H 13.449736 6.248124 7.400135 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614819 10.736788 7.233197 7.071229 10.193278 38 H 4.586665 12.542911 9.258116 8.942264 11.559275 39 H 2.679547 14.679781 11.596384 11.124713 13.283125 40 H 2.681472 13.369754 11.384295 10.380588 11.221604 41 H 4.602936 10.954583 8.963104 7.968244 9.091479 42 H 10.904453 4.601816 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777611 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492030 10.401413 8.889865 43 H 3.311284 6.023460 7.659296 9.766480 9.016681 41 42 43 41 H 0.000000 42 H 6.527392 0.000000 43 H 6.649664 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859889019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000057 -0.000032 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2304 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000478 -0.000000104 -0.000000276 2 9 -0.000000656 0.000001299 0.000000276 3 9 0.000000450 0.000000049 0.000000209 4 8 -0.000000677 0.000000095 -0.000000225 5 1 -0.000000679 0.000000342 -0.000000162 6 7 -0.000000994 -0.000000206 -0.000000509 7 7 -0.000000365 -0.000000265 -0.000000266 8 7 -0.000000509 -0.000000289 -0.000000295 9 7 0.000000254 -0.000000130 0.000000042 10 7 0.000001444 -0.000000450 0.000000435 11 6 -0.000000649 -0.000000164 -0.000000415 12 6 -0.000000882 -0.000000279 -0.000000500 13 6 -0.000000227 -0.000000365 -0.000000251 14 6 -0.000000229 -0.000000035 -0.000000082 15 6 -0.000000221 0.000000436 0.000000057 16 6 -0.000000493 0.000000696 0.000000065 17 6 -0.000000384 0.000000945 0.000000256 18 6 -0.000000006 0.000001019 0.000000429 19 6 0.000000291 0.000000622 0.000000428 20 6 0.000000132 0.000000385 0.000000210 21 6 0.000000004 -0.000000057 -0.000000007 22 6 -0.000000057 -0.000000049 -0.000000083 23 6 -0.000000302 -0.000000166 -0.000000160 24 6 0.000000111 -0.000000187 -0.000000040 25 6 0.000000411 -0.000000247 0.000000092 26 6 0.000000291 -0.000000317 -0.000000019 27 6 0.000000574 -0.000000392 0.000000087 28 6 0.000000947 -0.000000348 0.000000242 29 6 0.000001042 -0.000000261 0.000000313 30 6 0.000000785 -0.000000226 0.000000246 31 6 0.000001198 -0.000000395 0.000000379 32 1 -0.000000651 -0.000000139 -0.000000347 33 1 -0.000001053 -0.000000302 -0.000000589 34 1 -0.000000752 0.000000704 -0.000000024 35 1 0.000000033 0.000001246 0.000000551 36 1 0.000000324 -0.000000059 0.000000102 37 1 -0.000000432 -0.000000212 -0.000000267 38 1 0.000000009 -0.000000328 -0.000000148 39 1 0.000000470 -0.000000419 0.000000023 40 1 0.000001348 -0.000000271 0.000000473 41 1 0.000000868 -0.000000172 0.000000304 42 1 0.000000045 -0.000000433 -0.000000159 43 1 -0.000000331 -0.000000569 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000485 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 0.000000016 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 21 22 94 DE= 1.82D-12 DEPred=-5.12D-12 R=-3.56D-01 Trust test=-3.56D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00314 0.00472 0.00568 0.00843 Eigenvalues --- 0.01193 0.01474 0.01512 0.01617 0.01736 Eigenvalues --- 0.01760 0.01812 0.01952 0.02016 0.02018 Eigenvalues --- 0.02022 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02160 0.02168 0.02252 Eigenvalues --- 0.02302 0.02323 0.02402 0.02425 0.02447 Eigenvalues --- 0.02531 0.04110 0.04671 0.04850 0.05470 Eigenvalues --- 0.05764 0.06428 0.06485 0.07213 0.07548 Eigenvalues --- 0.07833 0.08209 0.09456 0.12132 0.12787 Eigenvalues --- 0.14540 0.15464 0.15788 0.15908 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16026 0.16112 Eigenvalues --- 0.16246 0.17448 0.19152 0.19841 0.22002 Eigenvalues --- 0.22722 0.22911 0.22974 0.23270 0.23819 Eigenvalues --- 0.23979 0.24127 0.24349 0.24566 0.24935 Eigenvalues --- 0.25087 0.25118 0.25313 0.25751 0.26101 Eigenvalues --- 0.26751 0.28384 0.31193 0.33203 0.33688 Eigenvalues --- 0.34441 0.34730 0.35022 0.35113 0.35297 Eigenvalues --- 0.35389 0.35430 0.35491 0.35577 0.35720 Eigenvalues --- 0.35911 0.35989 0.36275 0.36916 0.38944 Eigenvalues --- 0.39396 0.39838 0.40504 0.41227 0.41924 Eigenvalues --- 0.42518 0.42596 0.44288 0.44711 0.44975 Eigenvalues --- 0.45098 0.45953 0.46124 0.46197 0.48045 Eigenvalues --- 0.48104 0.49790 0.50496 0.50641 0.51033 Eigenvalues --- 0.52442 0.53205 0.53764 0.54949 0.55536 Eigenvalues --- 0.58730 0.65039 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.73672518D-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= 6.68495952D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005029 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 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0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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D82 -3.08492 0.00000 0.00000 0.00008 0.00008 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.508063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178089 5.331333 7.730131 2 9 0 -0.352815 7.444814 1.377597 3 9 0 2.907629 10.175718 4.807867 4 8 0 2.678575 5.922072 5.014922 5 1 0 1.729861 5.728168 4.974030 6 7 0 5.251780 6.053651 1.657574 7 7 0 4.960978 8.133025 2.522924 8 7 0 4.759206 7.181675 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058480 9.158442 15.995537 11 6 0 5.252200 7.403790 1.456861 12 6 0 4.934356 5.954311 2.939273 13 6 0 4.383977 7.547937 4.830527 14 6 0 2.867203 7.325245 5.116053 15 6 0 1.980877 8.110985 4.082101 16 6 0 1.171942 7.413933 3.174346 17 6 0 0.426778 8.133849 2.247566 18 6 0 0.414318 9.532622 2.229117 19 6 0 1.242993 10.213573 3.107052 20 6 0 2.014240 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463633 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757055 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080301 6.424622 12.164975 27 6 0 0.738757 6.893832 13.426713 28 6 0 0.581029 8.273687 13.639513 29 6 0 0.770093 9.173886 12.576457 30 6 0 1.111080 8.694462 11.319390 31 6 0 0.228231 8.761942 14.939587 32 1 0 5.478923 7.860724 0.503279 33 1 0 4.821101 5.044692 3.509835 34 1 0 1.144091 6.332392 3.136358 35 1 0 -0.281948 10.036615 1.560085 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614380 4.611566 9.978871 38 1 0 1.200981 5.356518 12.025080 39 1 0 0.595010 6.199631 14.246762 40 1 0 0.648745 10.238577 12.741177 41 1 0 1.257337 9.383456 10.496426 42 1 0 4.635619 8.596718 4.966895 43 1 0 4.951804 6.938762 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781454 5.693051 4.232078 4.848581 7 N 6.535209 5.479215 3.689146 4.038283 4.715016 8 N 5.306314 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706563 4.766964 4.229279 4.274545 10 N 9.379017 14.720983 11.618804 11.770279 11.680692 11 C 7.286917 5.605725 4.940632 4.634527 5.252149 12 C 5.562143 5.710920 5.041780 3.065601 3.802653 13 C 4.264620 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401539 1.356238 4.108405 4.197714 3.862503 18 C 7.143030 2.381705 3.644191 5.091527 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718899 4.202480 2.886050 2.998013 23 C 1.696432 8.490226 6.637305 4.468327 4.398302 24 C 2.575641 8.621228 6.095162 4.931404 4.900141 25 C 4.010474 9.852705 7.098532 6.394725 6.340080 26 C 4.697687 10.929874 8.457948 7.343724 7.253734 27 C 6.079813 12.110999 9.474138 8.687084 8.590046 28 C 6.791822 12.325327 9.328920 9.182230 9.104398 29 C 6.343071 11.387058 8.119342 8.449462 8.401846 30 C 5.033084 10.126395 6.915319 7.063250 7.031741 31 C 8.218716 13.638183 10.574956 10.609807 10.524780 32 H 8.337908 5.911563 5.522701 5.652897 6.212156 33 H 4.987843 6.089042 5.627939 2.761432 3.488091 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140082 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267096 7.705295 5.243159 5.129187 38 H 4.404767 10.961030 8.844518 7.186477 7.080618 39 H 6.762142 12.963960 10.500010 9.468112 9.353807 40 H 7.178476 11.744752 8.248873 9.080056 9.046610 41 H 4.991981 9.460653 5.975855 6.636864 6.639372 42 H 4.933322 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760032 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601788 14.413804 13.556483 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796735 11.414176 15 C 4.561772 3.363409 2.991038 4.691163 12.132028 16 C 4.560268 3.911296 3.607672 5.631031 12.997700 17 C 5.287339 4.542553 4.603619 6.676119 13.794636 18 C 5.985896 4.766268 5.095835 6.925854 13.779618 19 C 5.956200 4.300383 4.657747 6.205520 12.996930 20 C 5.277264 3.567313 3.633361 5.090814 12.186712 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004701 6.821095 2.312073 7.791438 24 C 8.896543 8.058383 7.012669 1.343980 6.877137 25 C 10.320426 9.368623 8.378145 2.445864 5.401555 26 C 11.311248 10.533159 9.463162 3.728836 4.841880 27 C 12.632732 11.758204 10.733188 4.873960 3.516092 28 C 13.050338 11.949154 11.040068 5.079094 2.596655 29 C 12.208333 10.941684 10.131306 4.231626 3.518079 30 C 10.838357 9.618458 8.778786 2.843845 4.842468 31 C 14.456236 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374655 4.264645 3.729320 5.830942 13.220864 35 H 6.818773 5.660299 6.103003 7.856593 14.463866 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898963 7.664337 3.347441 7.724819 38 H 11.152585 10.589502 9.435332 4.086542 5.639627 39 H 13.423653 12.658912 11.586497 5.835935 3.498547 40 H 12.710145 11.288994 10.584239 4.868849 3.501103 41 H 10.255168 8.880161 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999211 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042464 3.616361 2.579148 1.401527 17 C 4.943976 5.054414 4.761765 3.851978 2.404426 18 C 5.341668 5.808561 5.144366 4.384468 2.812243 19 C 5.166407 5.638761 4.465620 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501098 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581084 3.655279 23 C 8.856052 7.184080 5.630649 4.760317 5.902264 24 C 9.063239 7.617457 5.678452 4.816679 5.815368 25 C 10.428731 9.044102 6.999566 6.188548 7.093480 26 C 11.533743 10.009421 8.122207 7.327444 8.305884 27 C 12.802679 11.334556 9.360016 8.589730 9.505056 28 C 13.076451 11.782449 9.622232 8.875556 9.660753 29 C 12.118909 10.980987 8.700765 7.966993 8.645799 30 C 10.774238 9.610007 7.357426 6.590911 7.312683 31 C 14.452292 13.192344 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218592 34 H 4.565650 3.814170 3.852872 2.806077 2.181292 35 H 6.129374 6.765885 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677546 7.898174 6.542048 5.707943 6.866742 38 H 11.501781 9.841105 8.166724 7.374743 8.443118 39 H 13.664589 12.114017 10.239125 9.476271 10.435240 40 H 12.512538 11.523832 9.152588 8.458816 9.015587 41 H 10.079273 9.076897 6.726620 5.981330 6.579228 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303028 3.023205 22 C 4.541887 5.716476 6.141982 5.531512 4.326481 23 C 6.509814 7.708983 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354260 25 C 7.921769 8.925000 9.178736 8.497327 7.470787 26 C 9.045361 10.084818 10.431897 9.819806 8.784995 27 C 10.274687 11.252035 11.508893 10.852204 9.873029 28 C 10.517037 11.393849 11.480847 10.730055 9.831538 29 C 9.573851 10.386797 10.359668 9.538041 8.681085 30 C 8.245314 9.114853 9.155384 8.352700 7.427916 31 C 11.879757 12.709104 12.735173 11.964358 11.117835 32 H 5.087662 5.351757 5.605710 5.500785 5.184515 33 H 4.363739 5.517815 6.418839 6.299399 5.293073 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879740 4.877886 3.927052 2.710290 37 H 7.372284 8.578459 9.258273 8.873686 7.743910 38 H 9.086765 10.193760 10.677995 10.154998 9.078656 39 H 11.153734 12.155254 12.472581 11.858531 10.868324 40 H 9.988824 10.704907 10.538346 9.652467 8.885885 41 H 7.582820 8.384213 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063744 11.410328 33 H 4.675925 5.288492 6.624128 7.230803 8.677642 34 H 3.900277 4.641936 6.315945 6.646490 8.020034 35 H 6.056510 7.139851 9.260547 8.993845 10.036169 36 H 1.084034 2.088688 4.473856 3.880321 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229888 4.866238 2.720079 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636520 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912715 7.107872 43 H 2.760518 3.459557 5.192559 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546132 13.799246 14.025710 13.025326 11.694504 33 H 9.529389 10.882524 11.446178 10.754746 9.384788 34 H 9.029314 10.313628 10.695884 9.865569 8.517188 35 H 11.285651 12.318108 12.237860 11.100070 9.949168 36 H 6.272661 7.347522 7.338257 6.241007 4.938408 37 H 2.889890 4.226473 5.280080 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316890 9.468573 9.579058 8.554581 7.265406 43 H 7.692803 8.943988 9.302251 8.487196 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085435 5.297137 3.913829 0.000000 35 H 13.449764 6.248118 7.400131 4.270772 0.000000 36 H 8.658572 6.852049 5.458622 4.524224 5.861570 37 H 6.614812 10.736786 7.233193 7.071238 10.193291 38 H 4.586666 12.542876 9.258073 8.942313 11.559348 39 H 2.679547 14.679754 11.596350 11.124756 13.283195 40 H 2.681472 13.369777 11.384317 10.380568 11.221577 41 H 4.602936 10.954610 8.963132 7.968213 9.091436 42 H 10.904447 4.601816 3.843738 4.546296 6.153221 43 H 10.678928 5.144807 2.777611 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965104 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491974 10.401370 8.889900 43 H 3.311284 6.023451 7.659224 9.766424 9.016718 41 42 43 41 H 0.000000 42 H 6.527439 0.000000 43 H 6.649717 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098734 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858915442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000070 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2855 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000551 -0.000000123 -0.000000219 2 9 -0.000000650 0.000001296 0.000000280 3 9 0.000000538 0.000000094 0.000000309 4 8 -0.000000648 0.000000052 -0.000000311 5 1 -0.000000702 0.000000330 -0.000000151 6 7 -0.000000960 -0.000000234 -0.000000502 7 7 -0.000000323 -0.000000242 -0.000000263 8 7 -0.000000491 -0.000000281 -0.000000347 9 7 0.000000236 -0.000000167 -0.000000003 10 7 0.000001429 -0.000000450 0.000000427 11 6 -0.000000719 -0.000000170 -0.000000348 12 6 -0.000000877 -0.000000281 -0.000000554 13 6 -0.000000303 -0.000000356 -0.000000282 14 6 -0.000000244 0.000000143 -0.000000151 15 6 -0.000000123 0.000000233 0.000000174 16 6 -0.000000451 0.000000728 0.000000097 17 6 -0.000000406 0.000000985 0.000000211 18 6 -0.000000009 0.000001001 0.000000441 19 6 0.000000245 0.000000721 0.000000393 20 6 0.000000045 0.000000314 0.000000110 21 6 -0.000000004 -0.000000043 -0.000000022 22 6 -0.000000034 -0.000000026 0.000000011 23 6 -0.000000213 -0.000000158 -0.000000228 24 6 0.000000117 -0.000000206 0.000000002 25 6 0.000000381 -0.000000240 0.000000075 26 6 0.000000297 -0.000000320 -0.000000044 27 6 0.000000526 -0.000000359 0.000000111 28 6 0.000000931 -0.000000370 0.000000273 29 6 0.000001076 -0.000000260 0.000000340 30 6 0.000000804 -0.000000244 0.000000227 31 6 0.000001238 -0.000000411 0.000000356 32 1 -0.000000656 -0.000000145 -0.000000339 33 1 -0.000001058 -0.000000312 -0.000000571 34 1 -0.000000759 0.000000695 0.000000001 35 1 0.000000035 0.000001231 0.000000567 36 1 0.000000305 -0.000000046 0.000000103 37 1 -0.000000432 -0.000000199 -0.000000291 38 1 -0.000000027 -0.000000319 -0.000000134 39 1 0.000000458 -0.000000420 0.000000014 40 1 0.000001364 -0.000000264 0.000000477 41 1 0.000000887 -0.000000170 0.000000311 42 1 0.000000064 -0.000000431 -0.000000169 43 1 -0.000000335 -0.000000575 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000487 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 0.000000024 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 21 22 95 DE= -7.28D-12 DEPred=-9.51D-12 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00327 0.00477 0.00564 0.00848 Eigenvalues --- 0.01199 0.01473 0.01511 0.01619 0.01736 Eigenvalues --- 0.01760 0.01812 0.01953 0.02017 0.02019 Eigenvalues --- 0.02028 0.02060 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02143 0.02161 0.02168 0.02252 Eigenvalues --- 0.02284 0.02322 0.02404 0.02428 0.02447 Eigenvalues --- 0.02531 0.04113 0.04681 0.04855 0.05471 Eigenvalues --- 0.05761 0.06429 0.06511 0.07246 0.07581 Eigenvalues --- 0.07855 0.08210 0.09459 0.12231 0.12843 Eigenvalues --- 0.14611 0.15489 0.15802 0.15911 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16027 0.16111 Eigenvalues --- 0.16253 0.17453 0.19305 0.19879 0.22004 Eigenvalues --- 0.22727 0.22928 0.22973 0.23266 0.23818 Eigenvalues --- 0.23982 0.24127 0.24358 0.24564 0.24935 Eigenvalues --- 0.25085 0.25118 0.25332 0.25749 0.26091 Eigenvalues --- 0.26769 0.28383 0.31201 0.33212 0.33712 Eigenvalues --- 0.34442 0.34734 0.35022 0.35123 0.35299 Eigenvalues --- 0.35389 0.35431 0.35493 0.35578 0.35719 Eigenvalues --- 0.35915 0.35988 0.36284 0.36925 0.38992 Eigenvalues --- 0.39411 0.39832 0.40511 0.41229 0.41925 Eigenvalues --- 0.42526 0.42642 0.44294 0.44711 0.44984 Eigenvalues --- 0.45091 0.45956 0.46123 0.46198 0.48085 Eigenvalues --- 0.48135 0.49878 0.50500 0.50636 0.51033 Eigenvalues --- 0.52444 0.53255 0.53756 0.54957 0.55519 Eigenvalues --- 0.58758 0.65117 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.07155877D-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: 0.44964 0.55036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002789 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58908 0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 0.00000 -0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 0.00000 -0.00000 0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 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0.00000 0.00000 -0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-1.085579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178107 5.331332 7.730134 2 9 0 -0.352824 7.444795 1.377610 3 9 0 2.907619 10.175719 4.807865 4 8 0 2.678589 5.922072 5.014924 5 1 0 1.729876 5.728163 4.974035 6 7 0 5.251785 6.053660 1.657570 7 7 0 4.960970 8.133034 2.522916 8 7 0 4.759209 7.181684 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058491 9.158447 15.995531 11 6 0 5.252194 7.403798 1.456854 12 6 0 4.934365 5.954320 2.939270 13 6 0 4.383982 7.547947 4.830523 14 6 0 2.867210 7.325246 5.116054 15 6 0 1.980876 8.110980 4.082105 16 6 0 1.171941 7.413924 3.174353 17 6 0 0.426769 8.133835 2.247575 18 6 0 0.414300 9.532608 2.229126 19 6 0 1.242975 10.213565 3.107057 20 6 0 2.014230 9.506326 3.991425 21 6 0 2.512153 7.838987 6.463633 22 6 0 2.175587 7.115836 7.593916 23 6 0 1.757069 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080252 6.424619 12.164963 27 6 0 0.738704 6.893830 13.426700 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770137 9.173890 12.576465 30 6 0 1.111127 8.694466 11.319399 31 6 0 0.228223 8.761945 14.939582 32 1 0 5.478910 7.860733 0.503270 33 1 0 4.821119 5.044701 3.509834 34 1 0 1.144096 6.332383 3.136365 35 1 0 -0.281972 10.036596 1.560098 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614401 4.611564 9.978873 38 1 0 1.200892 5.356512 12.025061 39 1 0 0.594918 6.199627 14.246740 40 1 0 0.648826 10.238584 12.741192 41 1 0 1.257422 9.383461 10.496443 42 1 0 4.635618 8.596729 4.966888 43 1 0 4.951814 6.938775 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720967 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490217 6.637305 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852693 7.098531 6.394726 6.340077 26 C 4.697688 10.929843 8.457950 7.343725 7.253724 27 C 6.079814 12.110969 9.474138 8.687085 8.590037 28 C 6.791823 12.325312 9.328917 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126401 6.915314 7.063251 7.031745 31 C 8.218717 13.638167 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267087 7.705294 5.243160 5.129184 38 H 4.404768 10.960984 8.844523 7.186479 7.080601 39 H 6.762143 12.963918 10.500012 9.468113 9.353794 40 H 7.178476 11.744767 8.248865 9.080057 9.046618 41 H 4.991981 9.460678 5.975846 6.636865 6.639383 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044816 0.000000 10 N 15.601791 14.413806 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123807 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560272 3.911296 3.607674 5.631025 12.997690 17 C 5.287344 4.542554 4.603622 6.676112 13.794622 18 C 5.985901 4.766270 5.095838 6.925846 13.779602 19 C 5.956205 4.300385 4.657749 6.205514 12.996917 20 C 5.277267 3.567313 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533173 9.463177 3.728837 4.841880 27 C 12.632743 11.758216 10.733202 4.873960 3.516092 28 C 13.050341 11.949157 11.040072 5.079094 2.596655 29 C 12.208328 10.941677 10.131299 4.231624 3.518079 30 C 10.838351 9.618451 8.778779 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660302 6.103006 7.856584 14.463846 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152606 10.589524 9.435356 4.086544 5.639627 39 H 13.423670 12.658930 11.586516 5.835936 3.498547 40 H 12.710133 11.288980 10.584225 4.868847 3.501103 41 H 10.255154 8.880144 8.145743 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428734 9.044105 6.999570 6.188548 7.093475 26 C 11.533755 10.009435 8.122224 7.327447 8.305874 27 C 12.802690 11.334568 9.360031 8.589732 9.505046 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980982 8.700758 7.966990 8.645798 30 C 10.774231 9.610001 7.357418 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898176 6.542051 5.707944 6.866739 38 H 11.501802 9.841128 8.166752 7.374749 8.443105 39 H 13.664606 12.114036 10.239146 9.476274 10.435227 40 H 12.512526 11.523821 9.152573 8.458812 9.015589 41 H 10.079258 9.076882 6.726599 5.981325 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509809 7.708976 8.311272 7.857959 6.714189 24 C 6.612399 7.703789 8.076882 7.457410 6.354256 25 C 7.921761 8.924990 9.178724 8.497318 7.470782 26 C 9.045342 10.084793 10.431872 9.819788 8.784985 27 C 10.274668 11.252010 11.508868 10.852186 9.873019 28 C 10.517028 11.393837 11.480833 10.730044 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879747 12.709091 12.735158 11.964346 11.117827 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578452 9.258266 8.873682 7.743907 38 H 9.086739 10.193724 10.677961 10.154975 9.078645 39 H 11.153709 12.155220 12.472547 11.858508 10.868312 40 H 9.988832 10.704918 10.538355 9.652470 8.885885 41 H 7.582835 8.384233 8.311536 7.435879 6.550047 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237749 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624131 7.230807 8.677646 34 H 3.900275 4.641932 6.315940 6.646483 8.020026 35 H 6.056508 7.139846 9.260538 8.993834 10.036155 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411030 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107878 43 H 2.760519 3.459561 5.192566 5.362189 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546143 13.799257 14.025712 13.025320 11.694498 33 H 9.529403 10.882537 11.446182 10.754741 9.384781 34 H 9.029295 10.313609 10.695875 9.865571 8.517192 35 H 11.285620 12.318076 12.237843 11.100069 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316909 9.468591 9.579063 8.554573 7.265396 43 H 7.692828 8.944011 9.302257 8.487187 7.160047 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085426 5.297137 3.913835 0.000000 35 H 13.449745 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614816 10.736787 7.233196 7.071232 10.193282 38 H 4.586665 12.542896 9.258097 8.942285 11.559305 39 H 2.679547 14.679769 11.596369 11.124731 13.283153 40 H 2.681472 13.369765 11.384305 10.380577 11.221589 41 H 4.602936 10.954596 8.963117 7.968228 9.091457 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678934 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562817 6.342404 4.965103 4.310772 0.000000 41 H 4.130468 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080204 8.492006 10.401395 8.889882 43 H 3.311284 6.023457 7.659265 9.766456 9.016698 41 42 43 41 H 0.000000 42 H 6.527414 0.000000 43 H 6.649689 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859292018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000038 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2881 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000503 -0.000000096 -0.000000250 2 9 -0.000000662 0.000001290 0.000000270 3 9 0.000000449 0.000000051 0.000000218 4 8 -0.000000649 0.000000081 -0.000000250 5 1 -0.000000710 0.000000333 -0.000000163 6 7 -0.000000997 -0.000000211 -0.000000522 7 7 -0.000000351 -0.000000231 -0.000000254 8 7 -0.000000496 -0.000000291 -0.000000339 9 7 0.000000243 -0.000000127 0.000000054 10 7 0.000001435 -0.000000445 0.000000447 11 6 -0.000000666 -0.000000194 -0.000000371 12 6 -0.000000877 -0.000000277 -0.000000503 13 6 -0.000000247 -0.000000348 -0.000000256 14 6 -0.000000272 0.000000021 -0.000000110 15 6 -0.000000179 0.000000362 0.000000081 16 6 -0.000000470 0.000000687 0.000000090 17 6 -0.000000387 0.000000987 0.000000259 18 6 -0.000000022 0.000000983 0.000000415 19 6 0.000000257 0.000000687 0.000000401 20 6 0.000000168 0.000000363 0.000000232 21 6 0.000000015 -0.000000043 -0.000000010 22 6 -0.000000046 -0.000000084 -0.000000057 23 6 -0.000000272 -0.000000171 -0.000000197 24 6 0.000000127 -0.000000192 -0.000000031 25 6 0.000000402 -0.000000243 0.000000069 26 6 0.000000288 -0.000000314 0.000000005 27 6 0.000000552 -0.000000326 0.000000090 28 6 0.000000935 -0.000000345 0.000000277 29 6 0.000001049 -0.000000303 0.000000371 30 6 0.000000783 -0.000000216 0.000000254 31 6 0.000001238 -0.000000436 0.000000272 32 1 -0.000000653 -0.000000140 -0.000000344 33 1 -0.000001053 -0.000000310 -0.000000590 34 1 -0.000000757 0.000000696 -0.000000027 35 1 0.000000038 0.000001251 0.000000555 36 1 0.000000312 -0.000000053 0.000000112 37 1 -0.000000434 -0.000000201 -0.000000279 38 1 -0.000000005 -0.000000331 -0.000000147 39 1 0.000000469 -0.000000422 0.000000011 40 1 0.000001355 -0.000000272 0.000000467 41 1 0.000000876 -0.000000170 0.000000303 42 1 0.000000045 -0.000000425 -0.000000165 43 1 -0.000000326 -0.000000575 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000007 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 21 22 96 DE= 1.00D-11 DEPred=-1.09D-11 R=-9.22D-01 Trust test=-9.22D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00323 0.00474 0.00566 0.00841 Eigenvalues --- 0.01190 0.01474 0.01513 0.01618 0.01736 Eigenvalues --- 0.01759 0.01812 0.01953 0.02015 0.02018 Eigenvalues --- 0.02021 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02144 0.02160 0.02168 0.02252 Eigenvalues --- 0.02303 0.02323 0.02403 0.02426 0.02447 Eigenvalues --- 0.02532 0.04111 0.04677 0.04852 0.05471 Eigenvalues --- 0.05768 0.06429 0.06469 0.07221 0.07559 Eigenvalues --- 0.07841 0.08209 0.09453 0.12162 0.12813 Eigenvalues --- 0.14576 0.15450 0.15783 0.15909 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16026 0.16113 Eigenvalues --- 0.16245 0.17463 0.19208 0.19827 0.22001 Eigenvalues --- 0.22723 0.22915 0.22971 0.23270 0.23820 Eigenvalues --- 0.23979 0.24129 0.24344 0.24565 0.24934 Eigenvalues --- 0.25087 0.25118 0.25321 0.25751 0.26095 Eigenvalues --- 0.26756 0.28389 0.31187 0.33198 0.33709 Eigenvalues --- 0.34440 0.34731 0.35021 0.35115 0.35297 Eigenvalues --- 0.35389 0.35430 0.35493 0.35577 0.35718 Eigenvalues --- 0.35913 0.35991 0.36264 0.36919 0.38949 Eigenvalues --- 0.39396 0.39841 0.40545 0.41207 0.41925 Eigenvalues --- 0.42514 0.42638 0.44283 0.44706 0.44979 Eigenvalues --- 0.45083 0.45955 0.46124 0.46199 0.48041 Eigenvalues --- 0.48104 0.49832 0.50500 0.50635 0.51035 Eigenvalues --- 0.52439 0.53229 0.53781 0.54957 0.55545 Eigenvalues --- 0.58724 0.65043 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.83941014D-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= 6.03741124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001064 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 -0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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D82 -3.08488 0.00000 0.00000 0.00002 0.00002 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.912042D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178100 5.331332 7.730132 2 9 0 -0.352821 7.444803 1.377605 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678584 5.922072 5.014923 5 1 0 1.729870 5.728165 4.974034 6 7 0 5.251784 6.053656 1.657572 7 7 0 4.960973 8.133030 2.522919 8 7 0 4.759208 7.181680 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456856 12 6 0 4.934362 5.954316 2.939271 13 6 0 4.383980 7.547943 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413928 3.174350 17 6 0 0.426772 8.133840 2.247572 18 6 0 0.414306 9.532613 2.229123 19 6 0 1.242982 10.213568 3.107056 20 6 0 2.014234 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593916 23 6 0 1.757064 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080270 6.424620 12.164968 27 6 0 0.738724 6.893831 13.426704 28 6 0 0.581026 8.273689 13.639510 29 6 0 0.770120 9.173888 12.576462 30 6 0 1.111109 8.694464 11.319395 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860728 0.503273 33 1 0 4.821113 5.044698 3.509835 34 1 0 1.144094 6.332387 3.136363 35 1 0 -0.281964 10.036604 1.560094 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614393 4.611565 9.978872 38 1 0 1.200926 5.356514 12.025068 39 1 0 0.594953 6.199628 14.246748 40 1 0 0.648795 10.238581 12.741186 41 1 0 1.257389 9.383459 10.496436 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951810 6.938771 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781458 5.693053 4.232077 4.848581 7 N 6.535210 5.479215 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286917 5.605727 4.940634 4.634525 5.252147 12 C 5.562144 5.710924 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637305 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340078 26 C 4.697688 10.929854 8.457949 7.343725 7.253727 27 C 6.079814 12.110980 9.474138 8.687085 8.590040 28 C 6.791823 12.325317 9.328918 9.182231 9.104396 29 C 6.343071 11.387059 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638172 10.574953 10.609808 10.524778 32 H 8.337909 5.911564 5.522703 5.652895 6.212154 33 H 4.987844 6.089047 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.961001 8.844522 7.186478 7.080607 39 H 6.762143 12.963933 10.500011 9.468112 9.353799 40 H 7.178476 11.744760 8.248868 9.080057 9.046615 41 H 4.991981 9.460668 5.975850 6.636865 6.639378 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132023 16 C 4.560271 3.911295 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794627 18 C 5.985900 4.766269 5.095837 6.925849 13.779607 19 C 5.956204 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320427 9.368625 8.378148 2.445863 5.401555 26 C 11.311256 10.533168 9.463171 3.728837 4.841880 27 C 12.632739 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231625 3.518079 30 C 10.838353 9.618454 8.778782 2.843844 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818778 5.660301 6.103006 7.856587 14.463852 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152598 10.589516 9.435347 4.086543 5.639627 39 H 13.423664 12.658924 11.586509 5.835936 3.498547 40 H 12.710138 11.288986 10.584231 4.868848 3.501103 41 H 10.255160 8.880151 8.145750 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760317 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428732 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009430 8.122217 7.327446 8.305877 27 C 12.802686 11.334563 9.360025 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118906 10.980984 8.700761 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312683 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765889 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707943 6.866740 38 H 11.501794 9.841119 8.166741 7.374747 8.443110 39 H 13.664599 12.114029 10.239139 9.476273 10.435232 40 H 12.512531 11.523825 9.152579 8.458813 9.015588 41 H 10.079264 9.076888 6.726607 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045349 10.084802 10.431881 9.819795 8.784989 27 C 10.274675 11.252019 11.508877 10.852192 9.873023 28 C 10.517031 11.393841 11.480837 10.730047 9.831534 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352699 7.427915 31 C 11.879750 12.709095 12.735163 11.964350 11.117830 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086749 10.193738 10.677974 10.154984 9.078649 39 H 11.153718 12.155233 12.472559 11.858516 10.868316 40 H 9.988828 10.704913 10.538351 9.652468 8.885885 41 H 7.582829 8.384225 8.311528 7.435875 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288493 6.624129 7.230805 8.677644 34 H 3.900276 4.641933 6.315941 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362186 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025323 11.694501 33 H 9.529397 10.882532 11.446181 10.754742 9.384784 34 H 9.029302 10.313616 10.695878 9.865569 8.517190 35 H 11.285631 12.318087 12.237848 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316902 9.468585 9.579062 8.554577 7.265401 43 H 7.692818 8.944002 9.302255 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085429 5.297137 3.913834 0.000000 35 H 13.449751 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861569 37 H 6.614814 10.736786 7.233194 7.071234 10.193285 38 H 4.586665 12.542888 9.258088 8.942295 11.559321 39 H 2.679547 14.679763 11.596362 11.124740 13.283169 40 H 2.681472 13.369770 11.384310 10.380573 11.221583 41 H 4.602936 10.954602 8.963123 7.968222 9.091448 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562820 6.342403 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491994 10.401385 8.889889 43 H 3.311284 6.023455 7.659250 9.766444 9.016706 41 42 43 41 H 0.000000 42 H 6.527424 0.000000 43 H 6.649700 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859071942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000015 0.000008 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. 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 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000486 -0.000000116 -0.000000332 2 9 -0.000000649 0.000001312 0.000000292 3 9 0.000000425 0.000000017 0.000000187 4 8 -0.000000629 0.000000070 -0.000000263 5 1 -0.000000724 0.000000335 -0.000000155 6 7 -0.000000992 -0.000000219 -0.000000519 7 7 -0.000000347 -0.000000224 -0.000000266 8 7 -0.000000489 -0.000000294 -0.000000343 9 7 0.000000234 -0.000000027 0.000000040 10 7 0.000001432 -0.000000443 0.000000452 11 6 -0.000000678 -0.000000182 -0.000000362 12 6 -0.000000876 -0.000000283 -0.000000511 13 6 -0.000000262 -0.000000357 -0.000000258 14 6 -0.000000236 0.000000027 -0.000000175 15 6 -0.000000224 0.000000446 0.000000044 16 6 -0.000000483 0.000000690 0.000000082 17 6 -0.000000358 0.000001041 0.000000261 18 6 0.000000078 0.000001167 0.000000521 19 6 0.000000249 0.000000195 0.000000408 20 6 0.000000097 0.000000573 0.000000155 21 6 0.000000039 -0.000000010 -0.000000081 22 6 -0.000000052 -0.000000129 -0.000000034 23 6 -0.000000278 -0.000000187 -0.000000133 24 6 0.000000106 -0.000000256 0.000000055 25 6 0.000000400 -0.000000234 0.000000065 26 6 0.000000280 -0.000000327 0.000000028 27 6 0.000000540 -0.000000310 0.000000094 28 6 0.000000934 -0.000000341 0.000000278 29 6 0.000001053 -0.000000311 0.000000392 30 6 0.000000787 -0.000000194 0.000000260 31 6 0.000001244 -0.000000440 0.000000265 32 1 -0.000000655 -0.000000142 -0.000000344 33 1 -0.000001052 -0.000000311 -0.000000586 34 1 -0.000000756 0.000000690 -0.000000024 35 1 0.000000040 0.000001227 0.000000571 36 1 0.000000307 -0.000000014 0.000000120 37 1 -0.000000438 -0.000000238 -0.000000256 38 1 -0.000000021 -0.000000345 -0.000000156 39 1 0.000000453 -0.000000428 0.000000006 40 1 0.000001372 -0.000000271 0.000000467 41 1 0.000000895 -0.000000164 0.000000296 42 1 0.000000046 -0.000000417 -0.000000163 43 1 -0.000000325 -0.000000579 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000040 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 21 22 97 Trust test= 0.00D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00338 0.00479 0.00566 0.00849 Eigenvalues --- 0.01196 0.01473 0.01511 0.01619 0.01736 Eigenvalues --- 0.01760 0.01812 0.01954 0.02017 0.02019 Eigenvalues --- 0.02029 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02143 0.02161 0.02169 0.02253 Eigenvalues --- 0.02285 0.02323 0.02404 0.02428 0.02447 Eigenvalues --- 0.02532 0.04124 0.04680 0.04851 0.05475 Eigenvalues --- 0.05764 0.06428 0.06498 0.07255 0.07602 Eigenvalues --- 0.07852 0.08209 0.09456 0.12070 0.12801 Eigenvalues --- 0.14706 0.15500 0.15796 0.15908 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16026 0.16112 Eigenvalues --- 0.16248 0.17437 0.19401 0.19872 0.22003 Eigenvalues --- 0.22724 0.22910 0.22969 0.23262 0.23823 Eigenvalues --- 0.23981 0.24133 0.24358 0.24564 0.24941 Eigenvalues --- 0.25085 0.25118 0.25357 0.25749 0.26092 Eigenvalues --- 0.26780 0.28396 0.31204 0.33216 0.33710 Eigenvalues --- 0.34441 0.34722 0.35021 0.35126 0.35297 Eigenvalues --- 0.35389 0.35430 0.35499 0.35577 0.35718 Eigenvalues --- 0.35909 0.35988 0.36268 0.36921 0.38998 Eigenvalues --- 0.39409 0.39837 0.40549 0.41183 0.41924 Eigenvalues --- 0.42504 0.42664 0.44290 0.44717 0.44968 Eigenvalues --- 0.45090 0.45951 0.46119 0.46201 0.48072 Eigenvalues --- 0.48408 0.49926 0.50499 0.50667 0.51037 Eigenvalues --- 0.52426 0.53231 0.53774 0.55085 0.55522 Eigenvalues --- 0.58749 0.65086 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.63912361D-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: 0.13349 0.86651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 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 3.38204 0.00000 -0.00000 0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 0.00000 -0.00000 0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 -0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 0.00000 2.62447 R39 2.04840 0.00000 -0.00000 0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 -0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 -0.00000 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-0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.143155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178106 5.331332 7.730134 2 9 0 -0.352823 7.444796 1.377609 3 9 0 2.907620 10.175719 4.807865 4 8 0 2.678589 5.922072 5.014924 5 1 0 1.729875 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657570 7 7 0 4.960971 8.133034 2.522917 8 7 0 4.759209 7.181683 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158447 15.995531 11 6 0 5.252195 7.403798 1.456854 12 6 0 4.934365 5.954320 2.939270 13 6 0 4.383982 7.547946 4.830523 14 6 0 2.867210 7.325246 5.116054 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413924 3.174352 17 6 0 0.426770 8.133835 2.247575 18 6 0 0.414301 9.532609 2.229126 19 6 0 1.242976 10.213565 3.107057 20 6 0 2.014231 9.506327 3.991425 21 6 0 2.512153 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757069 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080254 6.424619 12.164964 27 6 0 0.738707 6.893830 13.426700 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770135 9.173890 12.576464 30 6 0 1.111124 8.694465 11.319398 31 6 0 0.228223 8.761945 14.939583 32 1 0 5.478911 7.860732 0.503270 33 1 0 4.821118 5.044701 3.509834 34 1 0 1.144095 6.332383 3.136365 35 1 0 -0.281971 10.036597 1.560097 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614400 4.611564 9.978873 38 1 0 1.200896 5.356512 12.025062 39 1 0 0.594922 6.199627 14.246741 40 1 0 0.648822 10.238584 12.741191 41 1 0 1.257417 9.383460 10.496442 42 1 0 4.635618 8.596728 4.966888 43 1 0 4.951813 6.938775 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306316 5.533395 3.762737 2.876506 3.677547 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379018 14.720967 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490217 6.637305 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929844 8.457950 7.343725 7.253724 27 C 6.079814 12.110970 9.474138 8.687085 8.590037 28 C 6.791823 12.325313 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126401 6.915314 7.063251 7.031745 31 C 8.218717 13.638168 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021201 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705295 5.243160 5.129184 38 H 4.404768 10.960987 8.844523 7.186479 7.080602 39 H 6.762143 12.963920 10.500012 9.468113 9.353795 40 H 7.178476 11.744766 8.248865 9.080057 9.046617 41 H 4.991981 9.460677 5.975847 6.636865 6.639382 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123807 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560272 3.911296 3.607674 5.631026 12.997690 17 C 5.287344 4.542554 4.603622 6.676112 13.794623 18 C 5.985901 4.766270 5.095838 6.925847 13.779603 19 C 5.956204 4.300385 4.657749 6.205514 12.996917 20 C 5.277267 3.567314 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368626 8.378149 2.445863 5.401555 26 C 11.311260 10.533172 9.463176 3.728837 4.841880 27 C 12.632742 11.758215 10.733201 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941677 10.131300 4.231624 3.518079 30 C 10.838351 9.618451 8.778779 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660302 6.103006 7.856585 14.463847 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724822 38 H 11.152605 10.589523 9.435355 4.086544 5.639627 39 H 13.423669 12.658929 11.586515 5.835936 3.498547 40 H 12.710134 11.288981 10.584226 4.868847 3.501103 41 H 10.255155 8.880145 8.145744 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630653 4.760318 5.902262 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533755 10.009435 8.122223 7.327447 8.305874 27 C 12.802689 11.334568 9.360030 8.589732 9.505046 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700758 7.966990 8.645798 30 C 10.774232 9.610001 7.357418 6.590909 7.312684 31 C 14.452295 13.192348 10.997145 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898176 6.542051 5.707944 6.866739 38 H 11.501801 9.841127 8.166750 7.374748 8.443106 39 H 13.664605 12.114035 10.239145 9.476274 10.435228 40 H 12.512526 11.523821 9.152574 8.458812 9.015589 41 H 10.079259 9.076883 6.726600 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716472 6.141978 5.531509 4.326479 23 C 6.509809 7.708976 8.311272 7.857960 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924990 9.178725 8.497319 7.470783 26 C 9.045343 10.084794 10.431873 9.819789 8.784986 27 C 10.274669 11.252011 11.508869 10.852187 9.873020 28 C 10.517029 11.393837 11.480833 10.730044 9.831532 29 C 9.573852 10.386798 10.359668 9.538038 8.681083 30 C 8.245317 9.114858 9.155387 8.352700 7.427915 31 C 11.879748 12.709091 12.735158 11.964346 11.117827 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578452 9.258267 8.873682 7.743908 38 H 9.086740 10.193726 10.677963 10.154976 9.078645 39 H 11.153711 12.155222 12.472549 11.858509 10.868312 40 H 9.988831 10.704917 10.538355 9.652470 8.885885 41 H 7.582834 8.384232 8.311535 7.435879 6.550047 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315940 6.646483 8.020027 35 H 6.056508 7.139846 9.260538 8.993835 10.036155 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974081 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107877 43 H 2.760519 3.459560 5.192565 5.362189 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546143 13.799256 14.025712 13.025320 11.694498 33 H 9.529402 10.882536 11.446182 10.754741 9.384782 34 H 9.029296 10.313610 10.695876 9.865570 8.517192 35 H 11.285621 12.318078 12.237843 11.100069 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316908 9.468590 9.579063 8.554573 7.265397 43 H 7.692826 8.944009 9.302257 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085427 5.297138 3.913835 0.000000 35 H 13.449746 6.248122 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458623 4.524223 5.861568 37 H 6.614816 10.736787 7.233196 7.071232 10.193282 38 H 4.586665 12.542895 9.258096 8.942286 11.559307 39 H 2.679547 14.679768 11.596368 11.124732 13.283156 40 H 2.681472 13.369766 11.384306 10.380577 11.221588 41 H 4.602936 10.954597 8.963118 7.968227 9.091456 42 H 10.904451 4.601817 3.843737 4.546296 6.153222 43 H 10.678934 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562817 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080204 8.492004 10.401393 8.889883 43 H 3.311284 6.023457 7.659263 9.766454 9.016699 41 42 43 41 H 0.000000 42 H 6.527415 0.000000 43 H 6.649690 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859225539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2610 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2511 1767. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000504 -0.000000096 -0.000000246 2 9 -0.000000667 0.000001285 0.000000264 3 9 0.000000443 0.000000045 0.000000214 4 8 -0.000000654 0.000000080 -0.000000247 5 1 -0.000000704 0.000000335 -0.000000164 6 7 -0.000000996 -0.000000211 -0.000000524 7 7 -0.000000353 -0.000000232 -0.000000255 8 7 -0.000000495 -0.000000292 -0.000000340 9 7 0.000000240 -0.000000147 0.000000063 10 7 0.000001442 -0.000000455 0.000000420 11 6 -0.000000665 -0.000000193 -0.000000371 12 6 -0.000000879 -0.000000276 -0.000000501 13 6 -0.000000244 -0.000000340 -0.000000253 14 6 -0.000000278 0.000000013 -0.000000106 15 6 -0.000000174 0.000000365 0.000000091 16 6 -0.000000469 0.000000680 0.000000090 17 6 -0.000000388 0.000000974 0.000000257 18 6 -0.000000032 0.000000971 0.000000405 19 6 0.000000267 0.000000736 0.000000411 20 6 0.000000178 0.000000351 0.000000241 21 6 0.000000012 -0.000000041 0.000000001 22 6 -0.000000044 -0.000000078 -0.000000059 23 6 -0.000000271 -0.000000162 -0.000000199 24 6 0.000000126 -0.000000175 -0.000000037 25 6 0.000000403 -0.000000245 0.000000066 26 6 0.000000295 -0.000000314 -0.000000028 27 6 0.000000562 -0.000000399 0.000000075 28 6 0.000000944 -0.000000355 0.000000244 29 6 0.000001060 -0.000000262 0.000000310 30 6 0.000000791 -0.000000236 0.000000235 31 6 0.000001200 -0.000000383 0.000000413 32 1 -0.000000653 -0.000000140 -0.000000344 33 1 -0.000001052 -0.000000309 -0.000000590 34 1 -0.000000757 0.000000698 -0.000000027 35 1 0.000000034 0.000001254 0.000000550 36 1 0.000000313 -0.000000060 0.000000110 37 1 -0.000000433 -0.000000198 -0.000000283 38 1 0.000000000 -0.000000323 -0.000000141 39 1 0.000000473 -0.000000425 0.000000028 40 1 0.000001345 -0.000000261 0.000000474 41 1 0.000000867 -0.000000173 0.000000309 42 1 0.000000044 -0.000000430 -0.000000166 43 1 -0.000000326 -0.000000576 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 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 0.000000011 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 21 22 98 DE= -1.36D-12 DEPred=-4.14D-12 R= 3.29D-01 Trust test= 3.29D-01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00318 0.00475 0.00566 0.00836 Eigenvalues --- 0.01187 0.01474 0.01514 0.01617 0.01736 Eigenvalues --- 0.01760 0.01814 0.01953 0.02012 0.02017 Eigenvalues --- 0.02020 0.02055 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02168 0.02252 Eigenvalues --- 0.02311 0.02325 0.02403 0.02425 0.02446 Eigenvalues --- 0.02534 0.04108 0.04678 0.04852 0.05470 Eigenvalues --- 0.05773 0.06430 0.06459 0.07211 0.07552 Eigenvalues --- 0.07835 0.08209 0.09449 0.12139 0.12796 Eigenvalues --- 0.14524 0.15439 0.15778 0.15908 0.15985 Eigenvalues --- 0.15997 0.16006 0.16006 0.16023 0.16113 Eigenvalues --- 0.16242 0.17467 0.19164 0.19800 0.22000 Eigenvalues --- 0.22715 0.22903 0.22968 0.23274 0.23820 Eigenvalues --- 0.23979 0.24130 0.24333 0.24563 0.24933 Eigenvalues --- 0.25087 0.25118 0.25314 0.25750 0.26089 Eigenvalues --- 0.26749 0.28391 0.31165 0.33195 0.33704 Eigenvalues --- 0.34437 0.34732 0.35019 0.35108 0.35296 Eigenvalues --- 0.35389 0.35431 0.35489 0.35577 0.35712 Eigenvalues --- 0.35915 0.35991 0.36252 0.36917 0.38928 Eigenvalues --- 0.39404 0.39835 0.40504 0.41224 0.41924 Eigenvalues --- 0.42508 0.42604 0.44298 0.44705 0.44977 Eigenvalues --- 0.45077 0.45954 0.46131 0.46205 0.47991 Eigenvalues --- 0.48100 0.49821 0.50501 0.50638 0.51029 Eigenvalues --- 0.52414 0.53209 0.53792 0.54980 0.55545 Eigenvalues --- 0.58718 0.65035 1.25815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.48493956D-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: 0.65755 0.34245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000324 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 -0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 -0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 -0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 -0.00000 0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 -0.00000 0.00000 -0.00000 1.96413 A9 2.01121 0.00000 -0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 -0.00000 0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 -0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 -0.00000 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0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 -0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 -0.00000 0.00000 0.00000 0.07771 D65 0.07711 -0.00000 -0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 -0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 -0.00000 0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 -0.00000 0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 -0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 -0.00000 0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 0.00000 0.00444 D76 3.13716 -0.00000 -0.00000 -0.00000 -0.00000 3.13716 D77 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-0.00000 0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.916526D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178104 5.331332 7.730133 2 9 0 -0.352823 7.444799 1.377608 3 9 0 2.907621 10.175719 4.807865 4 8 0 2.678587 5.922072 5.014923 5 1 0 1.729874 5.728164 4.974035 6 7 0 5.251785 6.053658 1.657571 7 7 0 4.960971 8.133032 2.522917 8 7 0 4.759209 7.181682 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995532 11 6 0 5.252195 7.403796 1.456854 12 6 0 4.934364 5.954318 2.939270 13 6 0 4.383981 7.547945 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174352 17 6 0 0.426770 8.133837 2.247574 18 6 0 0.414303 9.532611 2.229125 19 6 0 1.242978 10.213566 3.107057 20 6 0 2.014232 9.506327 3.991425 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175585 7.115836 7.593916 23 6 0 1.757067 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080260 6.424619 12.164965 27 6 0 0.738713 6.893831 13.426702 28 6 0 0.581024 8.273689 13.639510 29 6 0 0.770129 9.173889 12.576463 30 6 0 1.111119 8.694465 11.319397 31 6 0 0.228224 8.761945 14.939583 32 1 0 5.478912 7.860730 0.503271 33 1 0 4.821117 5.044700 3.509835 34 1 0 1.144094 6.332385 3.136364 35 1 0 -0.281969 10.036600 1.560096 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614398 4.611564 9.978873 38 1 0 1.200907 5.356513 12.025064 39 1 0 0.594933 6.199628 14.246744 40 1 0 0.648812 10.238583 12.741189 41 1 0 1.257407 9.383460 10.496440 42 1 0 4.635619 8.596727 4.966889 43 1 0 4.951813 6.938773 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781460 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306316 5.533395 3.762737 2.876506 3.677547 9 N 2.616872 7.706556 4.766964 4.229280 4.274543 10 N 9.379018 14.720968 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490218 6.637305 4.468329 4.398299 24 C 2.575641 8.621219 6.095162 4.931405 4.900138 25 C 4.010474 9.852695 7.098531 6.394726 6.340077 26 C 4.697688 10.929847 8.457950 7.343726 7.253725 27 C 6.079814 12.110973 9.474138 8.687085 8.590038 28 C 6.791823 12.325314 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218717 13.638169 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987845 6.089049 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021201 35 H 8.140077 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267089 7.705295 5.243160 5.129185 38 H 4.404768 10.960992 8.844523 7.186479 7.080604 39 H 6.762143 12.963924 10.500012 9.468113 9.353796 40 H 7.178476 11.744763 8.248866 9.080057 9.046616 41 H 4.991981 9.460673 5.975848 6.636865 6.639380 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132022 16 C 4.560272 3.911296 3.607674 5.631026 12.997691 17 C 5.287345 4.542554 4.603622 6.676113 13.794624 18 C 5.985901 4.766270 5.095838 6.925847 13.779604 19 C 5.956205 4.300385 4.657749 6.205515 12.996918 20 C 5.277267 3.567314 3.633363 5.090812 12.186705 21 C 5.813022 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368626 8.378149 2.445863 5.401555 26 C 11.311259 10.533171 9.463175 3.728837 4.841880 27 C 12.632741 11.758214 10.733200 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302933 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374659 4.264645 3.729322 5.830937 13.220855 35 H 6.818780 5.660302 6.103006 7.856585 14.463848 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152603 10.589521 9.435353 4.086544 5.639627 39 H 13.423667 12.658928 11.586513 5.835936 3.498547 40 H 12.710135 11.288983 10.584228 4.868847 3.501103 41 H 10.255157 8.880147 8.145746 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655277 23 C 8.856054 7.184082 5.630653 4.760318 5.902262 24 C 9.063242 7.617460 5.678456 4.816679 5.815365 25 C 10.428733 9.044105 6.999570 6.188548 7.093476 26 C 11.533753 10.009433 8.122221 7.327447 8.305876 27 C 12.802688 11.334566 9.360028 8.589732 9.505047 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707944 6.866739 38 H 11.501799 9.841125 8.166747 7.374748 8.443108 39 H 13.664603 12.114033 10.239143 9.476274 10.435229 40 H 12.512528 11.523823 9.152576 8.458812 9.015588 41 H 10.079261 9.076884 6.726603 5.981326 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714190 24 C 6.612399 7.703791 8.076884 7.457411 6.354257 25 C 7.921762 8.924991 9.178726 8.497319 7.470783 26 C 9.045345 10.084796 10.431875 9.819791 8.784987 27 C 10.274671 11.252014 11.508871 10.852189 9.873021 28 C 10.517029 11.393838 11.480834 10.730045 9.831532 29 C 9.573851 10.386797 10.359667 9.538038 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879748 12.709092 12.735160 11.964347 11.117828 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363745 5.517822 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882551 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873682 7.743908 38 H 9.086743 10.193730 10.677966 10.154979 9.078647 39 H 11.153713 12.155226 12.472552 11.858511 10.868314 40 H 9.988830 10.704915 10.538353 9.652469 8.885885 41 H 7.582832 8.384229 8.311532 7.435877 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900275 4.641932 6.315940 6.646484 8.020027 35 H 6.056508 7.139847 9.260539 8.993836 10.036156 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107877 43 H 2.760519 3.459560 5.192565 5.362188 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546142 13.799255 14.025712 13.025321 11.694499 33 H 9.529400 10.882535 11.446182 10.754741 9.384782 34 H 9.029297 10.313612 10.695876 9.865570 8.517191 35 H 11.285624 12.318081 12.237845 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226475 5.280084 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316907 9.468588 9.579063 8.554575 7.265399 43 H 7.692824 8.944007 9.302257 8.487189 7.160049 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085427 5.297138 3.913835 0.000000 35 H 13.449747 6.248123 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071233 10.193283 38 H 4.586665 12.542893 9.258093 8.942289 11.559312 39 H 2.679547 14.679767 11.596366 11.124735 13.283160 40 H 2.681472 13.369767 11.384307 10.380575 11.221586 41 H 4.602936 10.954599 8.963120 7.968225 9.091452 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690882 7.080204 8.492001 10.401391 8.889885 43 H 3.311284 6.023456 7.659258 9.766451 9.016702 41 42 43 41 H 0.000000 42 H 6.527419 0.000000 43 H 6.649693 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858965798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000005 0.000003 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2183 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000543 -0.000000072 -0.000000081 2 9 -0.000000688 0.000001247 0.000000227 3 9 0.000000486 0.000000099 0.000000269 4 8 -0.000000679 0.000000082 -0.000000241 5 1 -0.000000684 0.000000332 -0.000000174 6 7 -0.000000998 -0.000000210 -0.000000516 7 7 -0.000000348 -0.000000220 -0.000000262 8 7 -0.000000501 -0.000000303 -0.000000330 9 7 0.000000240 -0.000000338 0.000000100 10 7 0.000001462 -0.000000482 0.000000348 11 6 -0.000000667 -0.000000202 -0.000000370 12 6 -0.000000877 -0.000000280 -0.000000510 13 6 -0.000000238 -0.000000336 -0.000000227 14 6 -0.000000332 0.000000038 -0.000000013 15 6 -0.000000072 0.000000191 0.000000190 16 6 -0.000000457 0.000000690 0.000000085 17 6 -0.000000436 0.000000871 0.000000248 18 6 -0.000000210 0.000000629 0.000000222 19 6 0.000000298 0.000001616 0.000000426 20 6 0.000000288 0.000000001 0.000000351 21 6 -0.000000031 -0.000000090 0.000000121 22 6 -0.000000027 0.000000005 -0.000000088 23 6 -0.000000245 -0.000000106 -0.000000319 24 6 0.000000153 -0.000000078 -0.000000183 25 6 0.000000408 -0.000000276 0.000000059 26 6 0.000000305 -0.000000289 -0.000000108 27 6 0.000000572 -0.000000528 0.000000036 28 6 0.000000968 -0.000000396 0.000000160 29 6 0.000001090 -0.000000184 0.000000203 30 6 0.000000810 -0.000000294 0.000000203 31 6 0.000001127 -0.000000281 0.000000683 32 1 -0.000000653 -0.000000138 -0.000000346 33 1 -0.000001051 -0.000000304 -0.000000593 34 1 -0.000000759 0.000000700 -0.000000028 35 1 0.000000017 0.000001299 0.000000522 36 1 0.000000316 -0.000000124 0.000000095 37 1 -0.000000417 -0.000000128 -0.000000332 38 1 -0.000000022 -0.000000293 -0.000000128 39 1 0.000000451 -0.000000422 0.000000049 40 1 0.000001354 -0.000000244 0.000000498 41 1 0.000000877 -0.000000180 0.000000338 42 1 0.000000047 -0.000000437 -0.000000173 43 1 -0.000000331 -0.000000564 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000076 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 21 22 99 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00326 0.00470 0.00561 0.00846 Eigenvalues --- 0.01196 0.01472 0.01511 0.01620 0.01736 Eigenvalues --- 0.01760 0.01813 0.01953 0.02016 0.02018 Eigenvalues --- 0.02025 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02252 Eigenvalues --- 0.02285 0.02320 0.02405 0.02428 0.02447 Eigenvalues --- 0.02533 0.04100 0.04677 0.04857 0.05468 Eigenvalues --- 0.05763 0.06424 0.06515 0.07244 0.07551 Eigenvalues --- 0.07865 0.08209 0.09456 0.12403 0.12996 Eigenvalues --- 0.14559 0.15473 0.15799 0.15913 0.15987 Eigenvalues --- 0.15998 0.16006 0.16008 0.16025 0.16113 Eigenvalues --- 0.16265 0.17495 0.19198 0.19885 0.22003 Eigenvalues --- 0.22731 0.22953 0.22989 0.23270 0.23818 Eigenvalues --- 0.23989 0.24132 0.24349 0.24559 0.24928 Eigenvalues --- 0.25088 0.25120 0.25316 0.25750 0.26099 Eigenvalues --- 0.26766 0.28390 0.31182 0.33212 0.33725 Eigenvalues --- 0.34440 0.34747 0.35021 0.35107 0.35300 Eigenvalues --- 0.35389 0.35433 0.35481 0.35577 0.35708 Eigenvalues --- 0.35926 0.35991 0.36272 0.36904 0.38971 Eigenvalues --- 0.39418 0.39814 0.40458 0.41300 0.41931 Eigenvalues --- 0.42503 0.42745 0.44328 0.44692 0.45015 Eigenvalues --- 0.45081 0.45972 0.46162 0.46213 0.47890 Eigenvalues --- 0.48098 0.49892 0.50500 0.50632 0.51024 Eigenvalues --- 0.52462 0.53293 0.53782 0.54924 0.55519 Eigenvalues --- 0.58757 0.65118 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.82574071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.51389096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004399 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06866 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91126 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39977 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32129 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84589 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 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1.00912 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00007 -0.00007 -3.09451 D80 0.04736 -0.00000 0.00000 -0.00007 -0.00007 0.04729 D81 0.05651 -0.00000 0.00000 -0.00007 -0.00007 0.05644 D82 -3.08488 -0.00000 0.00000 -0.00007 -0.00007 -3.08495 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.277556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178126 5.331332 7.730138 2 9 0 -0.352827 7.444763 1.377618 3 9 0 2.907599 10.175719 4.807864 4 8 0 2.678606 5.922071 5.014928 5 1 0 1.729894 5.728154 4.974039 6 7 0 5.251788 6.053679 1.657564 7 7 0 4.960966 8.133051 2.522913 8 7 0 4.759211 7.181699 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058497 9.158452 15.995527 11 6 0 5.252190 7.403817 1.456849 12 6 0 4.934372 5.954337 2.939265 13 6 0 4.383985 7.547960 4.830520 14 6 0 2.867215 7.325247 5.116055 15 6 0 1.980872 8.110972 4.082107 16 6 0 1.171942 7.413907 3.174358 17 6 0 0.426761 8.133810 2.247581 18 6 0 0.414280 9.532583 2.229130 19 6 0 1.242951 10.213550 3.107059 20 6 0 2.014214 9.506318 3.991425 21 6 0 2.512158 7.838986 6.463635 22 6 0 2.175597 7.115835 7.593918 23 6 0 1.757085 5.490074 9.365805 24 6 0 1.630341 6.838445 9.745694 25 6 0 1.269886 7.315619 11.094898 26 6 0 1.080183 6.424615 12.164947 27 6 0 0.738633 6.893827 13.426682 28 6 0 0.581021 8.273692 13.639507 29 6 0 0.770204 9.173897 12.576478 30 6 0 1.111196 8.694471 11.319413 31 6 0 0.228218 8.761950 14.939579 32 1 0 5.478902 7.860753 0.503265 33 1 0 4.821131 5.044717 3.509829 34 1 0 1.144106 6.332366 3.136371 35 1 0 -0.281998 10.036565 1.560102 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614426 4.611563 9.978878 38 1 0 1.200764 5.356503 12.025033 39 1 0 0.594791 6.199621 14.246710 40 1 0 0.648946 10.238595 12.741217 41 1 0 1.257544 9.383469 10.496470 42 1 0 4.635613 8.596744 4.966884 43 1 0 4.951824 6.938794 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704376 5.463981 0.000000 4 O 2.823441 4.973751 4.264837 0.000000 5 H 2.820366 4.496523 4.603851 0.969190 0.000000 6 N 6.844365 5.781452 5.693051 4.232077 4.848578 7 N 6.535214 5.479218 3.689147 4.038284 4.715016 8 N 5.306320 5.533393 3.762737 2.876507 3.677546 9 N 2.616871 7.706552 4.766960 4.229279 4.274543 10 N 9.379019 14.720959 11.618794 11.770279 11.680689 11 C 7.286922 5.605727 4.940633 4.634526 5.252147 12 C 5.562148 5.710918 5.041779 3.065599 3.802649 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935470 2.867369 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479571 2.556630 16 C 5.109272 2.356723 3.648076 2.807724 2.528226 17 C 6.401531 1.356238 4.108405 4.197714 3.862501 18 C 7.143021 2.381706 3.644191 5.091526 4.872273 19 C 6.788481 3.633684 2.380172 4.910994 4.882777 20 C 5.606724 4.084713 1.383043 3.786265 3.914191 21 C 2.829123 5.850736 2.891068 2.408531 2.699342 22 C 1.789697 6.718892 4.202478 2.886050 2.998013 23 C 1.696431 8.490209 6.637302 4.468327 4.398298 24 C 2.575641 8.621211 6.095159 4.931405 4.900138 25 C 4.010474 9.852685 7.098527 6.394725 6.340077 26 C 4.697688 10.929807 8.457949 7.343724 7.253712 27 C 6.079815 12.110936 9.474136 8.687083 8.590028 28 C 6.791824 12.325304 9.328912 9.182230 9.104395 29 C 6.343072 11.387079 8.119327 8.449462 8.401859 30 C 5.033085 10.126422 6.915305 7.063251 7.031757 31 C 8.218718 13.638159 10.574946 10.609808 10.524778 32 H 8.337913 5.911566 5.522702 5.652897 6.212154 33 H 4.987849 6.089038 5.627938 2.761428 3.488086 34 H 4.813934 2.563484 4.546995 2.460083 2.021198 35 H 8.140072 2.599184 4.554212 6.134334 5.853638 36 H 3.776435 6.126589 2.217384 3.386423 3.658142 37 H 2.427479 9.267080 7.705292 5.243158 5.129183 38 H 4.404769 10.960927 8.844527 7.186477 7.080580 39 H 6.762143 12.963868 10.500012 9.468111 9.353778 40 H 7.178477 11.744804 8.248852 9.080057 9.046634 41 H 4.991981 9.460726 5.975833 6.636866 6.639404 42 H 4.933329 6.252553 2.346163 3.314522 4.083144 43 H 3.884070 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601793 14.413806 13.556488 7.627083 0.000000 11 C 1.364976 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389103 3.429391 2.505956 3.796735 11.414174 15 C 4.561770 3.363410 2.991038 4.691157 12.132017 16 C 4.560266 3.911298 3.607672 5.631023 12.997685 17 C 5.287338 4.542556 4.603620 6.676108 13.794615 18 C 5.985895 4.766272 5.095836 6.925843 13.779593 19 C 5.956201 4.300388 4.657749 6.205511 12.996908 20 C 5.277263 3.567315 3.633362 5.090808 12.186698 21 C 5.813021 4.648916 3.793233 2.386086 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482191 8.004708 6.821102 2.312073 7.791442 24 C 8.896549 8.058389 7.012676 1.343980 6.877138 25 C 10.320432 9.368628 8.378152 2.445863 5.401556 26 C 11.311276 10.533188 9.463194 3.728838 4.841880 27 C 12.632757 11.758229 10.733217 4.873961 3.516093 28 C 13.050344 11.949157 11.040073 5.079093 2.596655 29 C 12.208318 10.941664 10.131287 4.231622 3.518079 30 C 10.838340 9.618437 8.778765 2.843841 4.842469 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503242 33 H 2.152755 3.245206 2.138100 6.590719 14.022349 34 H 4.374653 4.264648 3.729320 5.830935 13.220852 35 H 6.818772 5.660303 6.103004 7.856580 14.463836 36 H 6.325781 4.810590 4.210311 2.560214 9.754402 37 H 9.195344 8.898967 7.664343 3.347441 7.724827 38 H 11.152634 10.589552 9.435388 4.086547 5.639626 39 H 13.423692 12.658951 11.586540 5.835937 3.498547 40 H 12.710115 11.288957 10.584203 4.868845 3.501103 41 H 10.255132 8.880117 8.145716 2.483461 5.658819 42 H 4.218821 2.508756 2.056957 4.778881 11.999215 43 H 3.990681 3.242328 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300143 1.559397 0.000000 15 C 4.253654 3.831491 2.579158 1.572265 0.000000 16 C 4.427004 4.042461 3.616361 2.579148 1.401527 17 C 4.943977 5.054412 4.761765 3.851978 2.404426 18 C 5.341670 5.808560 5.144367 4.384468 2.812243 19 C 5.166410 5.638762 4.465622 3.875125 2.432300 20 C 4.618342 4.717089 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581084 3.655275 23 C 8.856058 7.184087 5.630657 4.760317 5.902258 24 C 9.063244 7.617464 5.678460 4.816679 5.815361 25 C 10.428735 9.044109 6.999573 6.188548 7.093471 26 C 11.533770 10.009453 8.122243 7.327449 8.305862 27 C 12.802703 11.334584 9.360047 8.589733 9.505035 28 C 13.076455 11.782455 9.622238 8.875555 9.660743 29 C 12.118892 10.980972 8.700744 7.966987 8.645801 30 C 10.774219 9.609990 7.357403 6.590905 7.312688 31 C 14.452295 13.192351 10.997147 10.272782 11.017272 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405667 4.218589 34 H 4.565651 3.814168 3.852872 2.806077 2.181292 35 H 6.129377 6.765884 6.217731 5.469332 3.897306 36 H 6.011013 5.287422 2.909606 2.196711 2.686246 37 H 9.677551 7.898179 6.542054 5.707942 6.866735 38 H 11.501829 9.841159 8.166786 7.374753 8.443088 39 H 13.664626 12.114060 10.239172 9.476276 10.435212 40 H 12.512505 11.523802 9.152549 8.458806 9.015597 41 H 10.079234 9.076858 6.726568 5.981319 6.579248 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778327 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801352 2.393780 1.386063 0.000000 20 C 2.399001 2.728511 2.380370 1.370083 0.000000 21 C 3.577180 4.712845 5.019999 4.303027 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509803 7.708969 8.311265 7.857955 6.714185 24 C 6.612394 7.703783 8.076876 7.457405 6.354252 25 C 7.921756 8.924982 9.178716 8.497312 7.470777 26 C 9.045320 10.084763 10.431843 9.819769 8.784974 27 C 10.274648 11.251983 11.508840 10.852167 9.873008 28 C 10.517023 11.393829 11.480824 10.730036 9.831525 29 C 9.573862 10.386811 10.359679 9.538043 8.681083 30 C 8.245330 9.114874 9.155401 8.352708 7.427917 31 C 11.879742 12.709083 12.735149 11.964337 11.117821 32 H 5.087663 5.351759 5.605713 5.500789 5.184516 33 H 4.363735 5.517812 6.418836 6.299399 5.293071 34 H 1.082566 2.133011 3.405455 3.882554 3.400321 35 H 3.405597 2.143698 1.089220 2.179419 3.386013 36 H 3.964093 4.879739 4.877885 3.927052 2.710289 37 H 7.372274 8.578445 9.258260 8.873677 7.743904 38 H 9.086704 10.193678 10.677917 10.154947 9.078630 39 H 11.153680 12.155181 12.472508 11.858481 10.868297 40 H 9.988853 10.704946 10.538381 9.652485 8.885890 41 H 7.582864 8.384271 8.311572 7.435902 6.550057 42 H 4.075447 5.032230 5.117688 4.193228 2.941186 43 H 4.482924 5.720692 6.185535 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809214 2.440867 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823459 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494863 5.571054 4.985269 3.769285 2.428571 30 C 5.125733 4.183820 3.808138 2.488159 1.405995 31 C 8.826657 7.775649 6.641504 5.713341 4.237749 32 H 6.657931 7.857741 9.900336 10.063749 11.410332 33 H 4.675924 5.288494 6.624136 7.230811 8.677650 34 H 3.900276 4.641931 6.315935 6.646480 8.020022 35 H 6.056508 7.139844 9.260531 8.993827 10.036146 36 H 1.084034 2.088688 4.473855 3.880321 4.940237 37 H 4.855834 3.503473 1.080737 2.239114 2.945527 38 H 6.229898 4.866243 2.720079 2.752467 2.169807 39 H 8.181692 6.899133 5.067309 4.662575 3.411030 40 H 6.974075 6.211036 5.930416 4.636519 3.411704 41 H 4.497026 3.796023 4.084907 2.679513 2.152736 42 H 2.706200 3.891797 6.106376 5.912724 7.107880 43 H 2.760519 3.459563 5.192573 5.362196 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422423 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546157 13.799268 14.025712 13.025308 11.694486 33 H 9.529422 10.882554 11.446187 10.754732 9.384771 34 H 9.029273 10.313590 10.695872 9.865583 8.517206 35 H 11.285586 12.318044 12.237833 11.100084 9.949189 36 H 6.272666 7.347524 7.338253 6.240997 4.938396 37 H 2.889891 4.226476 5.280088 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316931 9.468609 9.579064 8.554555 7.265377 43 H 7.692858 8.944037 9.302263 8.487170 7.160027 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085423 5.297139 3.913825 0.000000 35 H 13.449735 6.248122 7.400128 4.270771 0.000000 36 H 8.658568 6.852047 5.458620 4.524224 5.861570 37 H 6.614820 10.736790 7.233200 7.071227 10.193275 38 H 4.586665 12.542921 9.258130 8.942249 11.559254 39 H 2.679547 14.679788 11.596395 11.124702 13.283107 40 H 2.681472 13.369744 11.384288 10.380601 11.221622 41 H 4.602936 10.954573 8.963095 7.968259 9.091501 42 H 10.904452 4.601816 3.843738 4.546296 6.153222 43 H 10.678939 5.144807 2.777613 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551792 0.000000 38 H 6.628513 2.216484 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562808 6.342410 4.965103 4.310772 0.000000 41 H 4.130457 4.813144 4.307689 4.963913 2.478007 42 H 2.690880 7.080206 8.492044 10.401424 8.889850 43 H 3.311283 6.023462 7.659317 9.766495 9.016666 41 42 43 41 H 0.000000 42 H 6.527374 0.000000 43 H 6.649646 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5861288981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3297 3275. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000465 -0.000000171 -0.000000393 2 9 -0.000000612 0.000001353 0.000000322 3 9 0.000000372 -0.000000029 0.000000124 4 8 -0.000000656 0.000000029 -0.000000254 5 1 -0.000000683 0.000000362 -0.000000148 6 7 -0.000000984 -0.000000220 -0.000000430 7 7 -0.000000349 -0.000000279 -0.000000313 8 7 -0.000000526 -0.000000297 -0.000000235 9 7 0.000000257 -0.000000039 -0.000000050 10 7 0.000001413 -0.000000412 0.000000528 11 6 -0.000000673 -0.000000098 -0.000000426 12 6 -0.000000866 -0.000000313 -0.000000576 13 6 -0.000000253 -0.000000381 -0.000000312 14 6 -0.000000131 0.000000008 -0.000000089 15 6 -0.000000282 0.000000587 0.000000019 16 6 -0.000000511 0.000000699 0.000000071 17 6 -0.000000426 0.000000931 0.000000180 18 6 0.000000130 0.000001278 0.000000571 19 6 0.000000293 0.000000049 0.000000448 20 6 0.000000091 0.000000650 0.000000142 21 6 0.000000016 -0.000000041 -0.000000148 22 6 -0.000000077 -0.000000012 -0.000000012 23 6 -0.000000296 -0.000000167 -0.000000077 24 6 0.000000083 -0.000000298 0.000000111 25 6 0.000000402 -0.000000221 0.000000106 26 6 0.000000277 -0.000000307 0.000000030 27 6 0.000000549 -0.000000217 0.000000153 28 6 0.000000919 -0.000000293 0.000000338 29 6 0.000001014 -0.000000367 0.000000445 30 6 0.000000767 -0.000000200 0.000000310 31 6 0.000001307 -0.000000548 -0.000000002 32 1 -0.000000649 -0.000000142 -0.000000346 33 1 -0.000001060 -0.000000301 -0.000000575 34 1 -0.000000743 0.000000691 -0.000000014 35 1 0.000000042 0.000001215 0.000000574 36 1 0.000000326 -0.000000005 0.000000100 37 1 -0.000000448 -0.000000264 -0.000000233 38 1 0.000000018 -0.000000355 -0.000000149 39 1 0.000000481 -0.000000411 -0.000000005 40 1 0.000001347 -0.000000301 0.000000455 41 1 0.000000866 -0.000000161 0.000000276 42 1 0.000000053 -0.000000423 -0.000000151 43 1 -0.000000331 -0.000000578 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000062 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 21 22 100 DE= 2.73D-11 DEPred=-8.28D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00312 0.00471 0.00567 0.00840 Eigenvalues --- 0.01188 0.01473 0.01513 0.01617 0.01736 Eigenvalues --- 0.01760 0.01814 0.01953 0.02012 0.02017 Eigenvalues --- 0.02020 0.02052 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02169 0.02252 Eigenvalues --- 0.02311 0.02324 0.02404 0.02426 0.02447 Eigenvalues --- 0.02535 0.04102 0.04670 0.04853 0.05468 Eigenvalues --- 0.05763 0.06423 0.06469 0.07209 0.07535 Eigenvalues --- 0.07830 0.08209 0.09451 0.12140 0.12783 Eigenvalues --- 0.14484 0.15459 0.15777 0.15908 0.15986 Eigenvalues --- 0.15997 0.16006 0.16008 0.16028 0.16114 Eigenvalues --- 0.16253 0.17449 0.19102 0.19830 0.22000 Eigenvalues --- 0.22736 0.22914 0.22967 0.23267 0.23818 Eigenvalues --- 0.23981 0.24138 0.24346 0.24564 0.24933 Eigenvalues --- 0.25087 0.25119 0.25309 0.25751 0.26116 Eigenvalues --- 0.26755 0.28410 0.31208 0.33200 0.33695 Eigenvalues --- 0.34439 0.34729 0.35022 0.35113 0.35298 Eigenvalues --- 0.35389 0.35432 0.35492 0.35577 0.35712 Eigenvalues --- 0.35912 0.35989 0.36252 0.36901 0.38946 Eigenvalues --- 0.39401 0.39846 0.40557 0.41254 0.41924 Eigenvalues --- 0.42520 0.42569 0.44279 0.44681 0.44976 Eigenvalues --- 0.45087 0.45955 0.46126 0.46203 0.47958 Eigenvalues --- 0.48208 0.49811 0.50501 0.50654 0.51038 Eigenvalues --- 0.52486 0.53224 0.53791 0.54964 0.55539 Eigenvalues --- 0.58717 0.65042 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.49598241D-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: 0.31956 0.68044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002990 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 3.38204 0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 0.00000 2.19928 R16 2.04362 0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 0.00000 -0.00000 2.64314 R25 2.62697 0.00000 -0.00000 0.00000 -0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 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1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 -0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 0.00000 -0.00000 1.83111 A22 1.95225 0.00000 -0.00000 0.00000 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-0.00331 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 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=-1.402090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178111 5.331332 7.730135 2 9 0 -0.352824 7.444787 1.377612 3 9 0 2.907614 10.175719 4.807865 4 8 0 2.678593 5.922072 5.014925 5 1 0 1.729880 5.728160 4.974035 6 7 0 5.251786 6.053664 1.657569 7 7 0 4.960969 8.133038 2.522916 8 7 0 4.759209 7.181688 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158448 15.995531 11 6 0 5.252193 7.403803 1.456853 12 6 0 4.934367 5.954324 2.939269 13 6 0 4.383982 7.547950 4.830522 14 6 0 2.867211 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082105 16 6 0 1.171941 7.413920 3.174354 17 6 0 0.426767 8.133829 2.247577 18 6 0 0.414295 9.532602 2.229127 19 6 0 1.242969 10.213562 3.107058 20 6 0 2.014226 9.506324 3.991425 21 6 0 2.512154 7.838987 6.463634 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757073 5.490075 9.365802 24 6 0 1.630336 6.838446 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080235 6.424618 12.164959 27 6 0 0.738688 6.893829 13.426695 28 6 0 0.581024 8.273690 13.639509 29 6 0 0.770153 9.173892 12.576468 30 6 0 1.111143 8.694467 11.319402 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478908 7.860737 0.503269 33 1 0 4.821123 5.044705 3.509833 34 1 0 1.144098 6.332378 3.136367 35 1 0 -0.281978 10.036589 1.560098 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614406 4.611564 9.978874 38 1 0 1.200861 5.356510 12.025054 39 1 0 0.594888 6.199625 14.246732 40 1 0 0.648855 10.238587 12.741198 41 1 0 1.257451 9.383463 10.496449 42 1 0 4.635617 8.596732 4.966887 43 1 0 4.951816 6.938780 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264837 0.000000 5 H 2.820366 4.496524 4.603851 0.969190 0.000000 6 N 6.844362 5.781458 5.693052 4.232077 4.848579 7 N 6.535211 5.479216 3.689147 4.038282 4.715014 8 N 5.306317 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766962 4.229280 4.274543 10 N 9.379018 14.720965 11.618799 11.770279 11.680689 11 C 7.286919 5.605728 4.940633 4.634525 5.252146 12 C 5.562146 5.710924 5.041781 3.065600 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910994 4.882777 20 C 5.606725 4.084713 1.383043 3.786265 3.914192 21 C 2.829124 5.850736 2.891068 2.408531 2.699341 22 C 1.789697 6.718893 4.202478 2.886050 2.998012 23 C 1.696431 8.490215 6.637303 4.468328 4.398299 24 C 2.575641 8.621216 6.095160 4.931405 4.900139 25 C 4.010474 9.852691 7.098529 6.394725 6.340077 26 C 4.697688 10.929834 8.457949 7.343724 7.253721 27 C 6.079814 12.110960 9.474137 8.687084 8.590035 28 C 6.791823 12.325310 9.328916 9.182230 9.104396 29 C 6.343071 11.387066 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638166 10.574950 10.609808 10.524778 32 H 8.337910 5.911565 5.522703 5.652896 6.212153 33 H 4.987846 6.089047 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021199 35 H 8.140075 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217385 3.386423 3.658141 37 H 2.427480 9.267085 7.705293 5.243159 5.129184 38 H 4.404768 10.960970 8.844523 7.186477 7.080596 39 H 6.762143 12.963906 10.500011 9.468111 9.353790 40 H 7.178476 11.744776 8.248861 9.080057 9.046622 41 H 4.991981 9.460690 5.975843 6.636866 6.639389 42 H 4.933327 6.252553 2.346163 3.314522 4.083143 43 H 3.884066 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413806 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132020 16 C 4.560270 3.911296 3.607674 5.631025 12.997689 17 C 5.287343 4.542554 4.603621 6.676111 13.794621 18 C 5.985900 4.766270 5.095837 6.925845 13.779600 19 C 5.956205 4.300386 4.657750 6.205513 12.996915 20 C 5.277266 3.567314 3.633363 5.090810 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482188 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311264 10.533176 9.463180 3.728837 4.841880 27 C 12.632746 11.758219 10.733205 4.873960 3.516093 28 C 13.050342 11.949157 11.040072 5.079094 2.596655 29 C 12.208325 10.941674 10.131296 4.231624 3.518079 30 C 10.838348 9.618448 8.778775 2.843842 4.842469 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022345 34 H 4.374657 4.264645 3.729321 5.830936 13.220854 35 H 6.818778 5.660302 6.103006 7.856583 14.463844 36 H 6.325782 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347440 7.724823 38 H 11.152612 10.589530 9.435363 4.086545 5.639627 39 H 13.423675 12.658935 11.586521 5.835936 3.498547 40 H 12.710129 11.288975 10.584220 4.868847 3.501103 41 H 10.255149 8.880138 8.145736 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808564 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465622 3.875125 2.432299 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581084 3.655276 23 C 8.856055 7.184084 5.630654 4.760317 5.902260 24 C 9.063242 7.617461 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533758 10.009439 8.122228 7.327447 8.305871 27 C 12.802693 11.334571 9.360034 8.589732 9.505043 28 C 13.076454 11.782453 9.622237 8.875555 9.660746 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774228 9.609998 7.357414 6.590908 7.312685 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129378 6.765889 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866737 38 H 11.501808 9.841135 8.166759 7.374749 8.443101 39 H 13.664610 12.114041 10.239152 9.476274 10.435223 40 H 12.512521 11.523816 9.152568 8.458811 9.015591 41 H 10.079253 9.076876 6.726592 5.981324 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801351 2.393780 1.386063 0.000000 20 C 2.399001 2.728512 2.380370 1.370083 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716470 6.141976 5.531508 4.326479 23 C 6.509807 7.708974 8.311269 7.857958 6.714187 24 C 6.612397 7.703787 8.076880 7.457408 6.354254 25 C 7.921760 8.924988 9.178722 8.497316 7.470781 26 C 9.045336 10.084785 10.431864 9.819784 8.784982 27 C 10.274663 11.252003 11.508861 10.852181 9.873016 28 C 10.517027 11.393835 11.480830 10.730042 9.831530 29 C 9.573854 10.386801 10.359670 9.538040 8.681082 30 C 8.245321 9.114862 9.155390 8.352702 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363743 5.517820 6.418843 6.299404 5.293075 34 H 1.082566 2.133011 3.405455 3.882553 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086730 10.193713 10.677950 10.154968 9.078641 39 H 11.153702 12.155211 12.472537 11.858501 10.868308 40 H 9.988837 10.704925 10.538362 9.652474 8.885886 41 H 7.582842 8.384242 8.311544 7.435885 6.550049 42 H 4.075447 5.032230 5.117688 4.193228 2.941186 43 H 4.482924 5.720693 6.185535 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440867 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823459 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358651 5.234135 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624132 7.230807 8.677647 34 H 3.900276 4.641932 6.315938 6.646482 8.020025 35 H 6.056508 7.139845 9.260536 8.993832 10.036152 36 H 1.084034 2.088688 4.473855 3.880321 4.940238 37 H 4.855834 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720079 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411030 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912721 7.107878 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546146 13.799259 14.025712 13.025317 11.694495 33 H 9.529407 10.882540 11.446183 10.754738 9.384779 34 H 9.029289 10.313605 10.695875 9.865574 8.517195 35 H 11.285611 12.318069 12.237840 11.100073 9.949175 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889891 4.226475 5.280084 5.317433 4.326706 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316914 9.468595 9.579063 8.554569 7.265392 43 H 7.692834 8.944016 9.302258 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085426 5.297138 3.913833 0.000000 35 H 13.449743 6.248122 7.400135 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861569 37 H 6.614817 10.736787 7.233196 7.071230 10.193280 38 H 4.586665 12.542901 9.258104 8.942276 11.559292 39 H 2.679547 14.679773 11.596375 11.124724 13.283142 40 H 2.681472 13.369760 11.384301 10.380583 11.221597 41 H 4.602936 10.954590 8.963112 7.968236 9.091468 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551792 0.000000 38 H 6.628508 2.216487 0.000000 39 H 8.348206 4.666473 2.452326 0.000000 40 H 6.562815 6.342405 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492014 10.401401 8.889874 43 H 3.311283 6.023458 7.659277 9.766465 9.016691 41 42 43 41 H 0.000000 42 H 6.527404 0.000000 43 H 6.649678 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860064508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000043 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 1384. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000478 -0.000000142 -0.000000346 2 9 -0.000000627 0.000001336 0.000000316 3 9 0.000000402 0.000000009 0.000000162 4 8 -0.000000620 0.000000060 -0.000000256 5 1 -0.000000735 0.000000335 -0.000000156 6 7 -0.000001004 -0.000000194 -0.000000505 7 7 -0.000000349 -0.000000232 -0.000000275 8 7 -0.000000505 -0.000000278 -0.000000303 9 7 0.000000241 -0.000000012 0.000000014 10 7 0.000001427 -0.000000434 0.000000471 11 6 -0.000000665 -0.000000200 -0.000000368 12 6 -0.000000861 -0.000000294 -0.000000546 13 6 -0.000000260 -0.000000347 -0.000000290 14 6 -0.000000228 0.000000040 -0.000000176 15 6 -0.000000256 0.000000450 0.000000009 16 6 -0.000000472 0.000000696 0.000000106 17 6 -0.000000376 0.000001047 0.000000239 18 6 0.000000090 0.000001181 0.000000538 19 6 0.000000201 0.000000155 0.000000352 20 6 0.000000144 0.000000570 0.000000204 21 6 0.000000046 -0.000000019 -0.000000117 22 6 -0.000000066 -0.000000100 -0.000000010 23 6 -0.000000287 -0.000000194 -0.000000113 24 6 0.000000108 -0.000000289 0.000000079 25 6 0.000000397 -0.000000225 0.000000074 26 6 0.000000275 -0.000000315 0.000000031 27 6 0.000000540 -0.000000298 0.000000104 28 6 0.000000924 -0.000000322 0.000000319 29 6 0.000001048 -0.000000320 0.000000402 30 6 0.000000784 -0.000000199 0.000000270 31 6 0.000001264 -0.000000474 0.000000175 32 1 -0.000000655 -0.000000144 -0.000000336 33 1 -0.000001055 -0.000000318 -0.000000581 34 1 -0.000000751 0.000000694 -0.000000028 35 1 0.000000061 0.000001221 0.000000586 36 1 0.000000308 0.000000001 0.000000123 37 1 -0.000000443 -0.000000237 -0.000000254 38 1 -0.000000005 -0.000000349 -0.000000151 39 1 0.000000467 -0.000000420 0.000000005 40 1 0.000001358 -0.000000275 0.000000465 41 1 0.000000881 -0.000000160 0.000000290 42 1 0.000000045 -0.000000416 -0.000000158 43 1 -0.000000316 -0.000000589 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000044 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 21 22 101 DE= -1.50D-11 DEPred=-1.40D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00057 0.00321 0.00474 0.00566 0.00847 Eigenvalues --- 0.01198 0.01473 0.01513 0.01619 0.01736 Eigenvalues --- 0.01760 0.01813 0.01953 0.02017 0.02019 Eigenvalues --- 0.02028 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02252 Eigenvalues --- 0.02290 0.02322 0.02406 0.02430 0.02447 Eigenvalues --- 0.02535 0.04110 0.04673 0.04854 0.05471 Eigenvalues --- 0.05759 0.06424 0.06505 0.07242 0.07576 Eigenvalues --- 0.07857 0.08210 0.09458 0.12247 0.12835 Eigenvalues --- 0.14603 0.15494 0.15801 0.15909 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16028 0.16114 Eigenvalues --- 0.16257 0.17455 0.19267 0.19868 0.22003 Eigenvalues --- 0.22730 0.22947 0.22973 0.23253 0.23818 Eigenvalues --- 0.23988 0.24138 0.24363 0.24563 0.24935 Eigenvalues --- 0.25087 0.25119 0.25330 0.25749 0.26094 Eigenvalues --- 0.26778 0.28417 0.31225 0.33218 0.33739 Eigenvalues --- 0.34442 0.34729 0.35023 0.35122 0.35298 Eigenvalues --- 0.35389 0.35433 0.35499 0.35577 0.35713 Eigenvalues --- 0.35913 0.35987 0.36261 0.36911 0.39027 Eigenvalues --- 0.39414 0.39835 0.40566 0.41241 0.41923 Eigenvalues --- 0.42522 0.42593 0.44303 0.44684 0.44971 Eigenvalues --- 0.45091 0.45955 0.46126 0.46207 0.48050 Eigenvalues --- 0.48295 0.49891 0.50505 0.50664 0.51043 Eigenvalues --- 0.52484 0.53262 0.53786 0.55034 0.55531 Eigenvalues --- 0.58772 0.65145 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.28160523D-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: 0.88002 0.11998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 -0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 -0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 -0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 -0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 -0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 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0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 -0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 -0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 -0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 -0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 -0.00000 0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 -0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 -0.00000 0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 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-0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.064784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178114 5.331332 7.730135 2 9 0 -0.352827 7.444785 1.377615 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678596 5.922072 5.014925 5 1 0 1.729883 5.728160 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960968 8.133039 2.522914 8 7 0 4.759210 7.181689 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252192 7.403804 1.456851 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383983 7.547951 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171940 7.413919 3.174355 17 6 0 0.426765 8.133827 2.247579 18 6 0 0.414293 9.532600 2.229129 19 6 0 1.242968 10.213560 3.107059 20 6 0 2.014226 9.506324 3.991425 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175591 7.115836 7.593917 23 6 0 1.757075 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080229 6.424618 12.164958 27 6 0 0.738680 6.893830 13.426694 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770159 9.173892 12.576469 30 6 0 1.111149 8.694467 11.319403 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478906 7.860739 0.503267 33 1 0 4.821125 5.044706 3.509832 34 1 0 1.144098 6.332377 3.136368 35 1 0 -0.281982 10.036587 1.560102 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614410 4.611563 9.978875 38 1 0 1.200850 5.356509 12.025052 39 1 0 0.594875 6.199625 14.246730 40 1 0 0.648865 10.238588 12.741199 41 1 0 1.257462 9.383463 10.496451 42 1 0 4.635617 8.596733 4.966886 43 1 0 4.951818 6.938781 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693051 4.232077 4.848580 7 N 6.535212 5.479217 3.689146 4.038282 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720961 11.618799 11.770279 11.680688 11 C 7.286920 5.605729 4.940632 4.634525 5.252147 12 C 5.562147 5.710925 5.041780 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490214 6.637305 4.468329 4.398298 24 C 2.575641 8.621214 6.095162 4.931406 4.900138 25 C 4.010474 9.852689 7.098531 6.394726 6.340076 26 C 4.697689 10.929829 8.457951 7.343725 7.253719 27 C 6.079815 12.110956 9.474139 8.687085 8.590033 28 C 6.791823 12.325307 9.328917 9.182231 9.104394 29 C 6.343072 11.387065 8.119335 8.449463 8.401852 30 C 5.033084 10.126406 6.915312 7.063251 7.031748 31 C 8.218717 13.638162 10.574951 10.609808 10.524776 32 H 8.337911 5.911566 5.522701 5.652895 6.212154 33 H 4.987847 6.089048 5.627939 2.761432 3.488092 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126587 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705295 5.243160 5.129184 38 H 4.404769 10.960964 8.844526 7.186479 7.080594 39 H 6.762144 12.963900 10.500013 9.468113 9.353788 40 H 7.178477 11.744776 8.248861 9.080057 9.046622 41 H 4.991981 9.460691 5.975843 6.636866 6.639389 42 H 4.933327 6.252554 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413806 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796736 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560272 3.911296 3.607674 5.631024 12.997687 17 C 5.287344 4.542555 4.603622 6.676110 13.794617 18 C 5.985901 4.766270 5.095838 6.925844 13.779597 19 C 5.956204 4.300385 4.657749 6.205512 12.996912 20 C 5.277266 3.567313 3.633362 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533178 9.463183 3.728838 4.841880 27 C 12.632749 11.758221 10.733208 4.873961 3.516092 28 C 13.050343 11.949157 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838348 9.618447 8.778775 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022346 34 H 4.374658 4.264646 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103007 7.856581 14.463839 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664341 3.347441 7.724824 38 H 11.152617 10.589534 9.435368 4.086545 5.639627 39 H 13.423678 12.658938 11.586525 5.835936 3.498547 40 H 12.710128 11.288973 10.584218 4.868846 3.501103 41 H 10.255147 8.880135 8.145734 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427006 4.042468 3.616362 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533761 10.009442 8.122231 7.327448 8.305870 27 C 12.802695 11.334574 9.360037 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774228 9.609998 7.357413 6.590908 7.312685 31 C 14.452295 13.192350 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565652 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542053 5.707944 6.866738 38 H 11.501812 9.841140 8.166764 7.374751 8.443100 39 H 13.664613 12.114045 10.239156 9.476275 10.435222 40 H 12.512519 11.523815 9.152566 8.458810 9.015591 41 H 10.079250 9.076875 6.726589 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509807 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354255 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045334 10.084782 10.431861 9.819781 8.784981 27 C 10.274661 11.252000 11.508857 10.852179 9.873015 28 C 10.517025 11.393832 11.480827 10.730040 9.831529 29 C 9.573854 10.386800 10.359669 9.538039 8.681082 30 C 8.245320 9.114861 9.155390 8.352701 7.427915 31 C 11.879744 12.709086 12.735152 11.964341 11.117824 32 H 5.087663 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086727 10.193708 10.677945 10.154965 9.078640 39 H 11.153699 12.155206 12.472532 11.858498 10.868307 40 H 9.988837 10.704925 10.538361 9.652474 8.885886 41 H 7.582843 8.384244 8.311546 7.435885 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139844 9.260534 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239113 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546148 13.799261 14.025713 13.025316 11.694494 33 H 9.529411 10.882544 11.446185 10.754739 9.384779 34 H 9.029287 10.313602 10.695873 9.865573 8.517195 35 H 11.285607 12.318063 12.237836 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226475 5.280085 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316917 9.468598 9.579064 8.554568 7.265391 43 H 7.692839 8.944021 9.302260 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913834 0.000000 35 H 13.449739 6.248123 7.400136 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524222 5.861568 37 H 6.614817 10.736788 7.233198 7.071230 10.193279 38 H 4.586665 12.542905 9.258109 8.942272 11.559287 39 H 2.679547 14.679776 11.596379 11.124720 13.283136 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954588 8.963111 7.968237 9.091469 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492019 10.401405 8.889872 43 H 3.311284 6.023459 7.659283 9.766470 9.016689 41 42 43 41 H 0.000000 42 H 6.527401 0.000000 43 H 6.649675 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859510710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3398 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000496 -0.000000071 -0.000000276 2 9 -0.000000688 0.000001265 0.000000246 3 9 0.000000468 0.000000054 0.000000236 4 8 -0.000000679 0.000000111 -0.000000244 5 1 -0.000000689 0.000000328 -0.000000165 6 7 -0.000000987 -0.000000229 -0.000000558 7 7 -0.000000361 -0.000000256 -0.000000224 8 7 -0.000000487 -0.000000282 -0.000000373 9 7 0.000000256 -0.000000127 0.000000021 10 7 0.000001435 -0.000000446 0.000000445 11 6 -0.000000663 -0.000000186 -0.000000365 12 6 -0.000000891 -0.000000248 -0.000000459 13 6 -0.000000238 -0.000000344 -0.000000243 14 6 -0.000000287 0.000000002 -0.000000093 15 6 -0.000000177 0.000000378 0.000000081 16 6 -0.000000451 0.000000675 0.000000104 17 6 -0.000000363 0.000000999 0.000000275 18 6 -0.000000012 0.000000995 0.000000412 19 6 0.000000271 0.000000696 0.000000414 20 6 0.000000133 0.000000330 0.000000220 21 6 0.000000006 -0.000000045 0.000000031 22 6 -0.000000037 -0.000000080 -0.000000080 23 6 -0.000000268 -0.000000207 -0.000000214 24 6 0.000000120 -0.000000127 -0.000000036 25 6 0.000000399 -0.000000231 0.000000075 26 6 0.000000290 -0.000000336 0.000000014 27 6 0.000000551 -0.000000325 0.000000099 28 6 0.000000934 -0.000000348 0.000000280 29 6 0.000001047 -0.000000299 0.000000366 30 6 0.000000783 -0.000000201 0.000000242 31 6 0.000001233 -0.000000427 0.000000289 32 1 -0.000000653 -0.000000141 -0.000000349 33 1 -0.000001051 -0.000000308 -0.000000595 34 1 -0.000000759 0.000000701 -0.000000025 35 1 0.000000025 0.000001250 0.000000545 36 1 0.000000313 -0.000000082 0.000000109 37 1 -0.000000437 -0.000000222 -0.000000262 38 1 0.000000001 -0.000000334 -0.000000152 39 1 0.000000473 -0.000000425 0.000000010 40 1 0.000001352 -0.000000272 0.000000462 41 1 0.000000872 -0.000000176 0.000000305 42 1 0.000000043 -0.000000442 -0.000000169 43 1 -0.000000332 -0.000000567 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000013 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 21 22 102 DE= -4.55D-13 DEPred=-1.06D-12 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00063 0.00318 0.00471 0.00566 0.00842 Eigenvalues --- 0.01189 0.01474 0.01511 0.01618 0.01736 Eigenvalues --- 0.01760 0.01814 0.01954 0.02017 0.02018 Eigenvalues --- 0.02023 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02169 0.02252 Eigenvalues --- 0.02307 0.02322 0.02406 0.02428 0.02446 Eigenvalues --- 0.02537 0.04098 0.04673 0.04849 0.05473 Eigenvalues --- 0.05763 0.06428 0.06479 0.07222 0.07528 Eigenvalues --- 0.07854 0.08209 0.09454 0.12231 0.12807 Eigenvalues --- 0.14542 0.15469 0.15777 0.15908 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16028 0.16112 Eigenvalues --- 0.16252 0.17453 0.19178 0.19838 0.22000 Eigenvalues --- 0.22733 0.22926 0.22967 0.23263 0.23818 Eigenvalues --- 0.23983 0.24133 0.24349 0.24566 0.24930 Eigenvalues --- 0.25087 0.25120 0.25316 0.25750 0.26087 Eigenvalues --- 0.26767 0.28486 0.31219 0.33188 0.33827 Eigenvalues --- 0.34438 0.34703 0.35022 0.35131 0.35296 Eigenvalues --- 0.35389 0.35433 0.35494 0.35577 0.35717 Eigenvalues --- 0.35912 0.35994 0.36260 0.36844 0.38944 Eigenvalues --- 0.39415 0.39798 0.40571 0.41238 0.41922 Eigenvalues --- 0.42524 0.42625 0.44288 0.44755 0.44982 Eigenvalues --- 0.45086 0.45953 0.46131 0.46213 0.47989 Eigenvalues --- 0.48195 0.49777 0.50510 0.50645 0.51058 Eigenvalues --- 0.52491 0.53269 0.53759 0.55016 0.55500 Eigenvalues --- 0.58771 0.65288 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.16228709D-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= 6.26714185D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08843 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 -0.00000 0.00000 -0.00000 -0.00000 1.00912 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0.05653 D82 -3.08490 0.00000 0.00000 0.00004 0.00004 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.772381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331333 7.730132 2 9 0 -0.352818 7.444805 1.377602 3 9 0 2.907624 10.175719 4.807867 4 8 0 2.678581 5.922072 5.014923 5 1 0 1.729868 5.728166 4.974032 6 7 0 5.251783 6.053655 1.657573 7 7 0 4.960974 8.133029 2.522921 8 7 0 4.759207 7.181679 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252198 7.403794 1.456858 12 6 0 4.934360 5.954315 2.939272 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171942 7.413929 3.174349 17 6 0 0.426774 8.133842 2.247570 18 6 0 0.414310 9.532615 2.229121 19 6 0 1.242985 10.213569 3.107054 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757061 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080278 6.424620 12.164969 27 6 0 0.738733 6.893831 13.426707 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770114 9.173888 12.576461 30 6 0 1.111102 8.694464 11.319394 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860728 0.503275 33 1 0 4.821109 5.044696 3.509835 34 1 0 1.144094 6.332388 3.136361 35 1 0 -0.281959 10.036606 1.560090 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200939 5.356515 12.025071 39 1 0 0.594967 6.199629 14.246752 40 1 0 0.648783 10.238580 12.741184 41 1 0 1.257376 9.383458 10.496434 42 1 0 4.635618 8.596723 4.966892 43 1 0 4.951808 6.938768 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781456 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038282 4.715015 8 N 5.306315 5.533393 3.762737 2.876507 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274544 10 N 9.379017 14.720976 11.618802 11.770279 11.680690 11 C 7.286917 5.605726 4.940633 4.634526 5.252148 12 C 5.562144 5.710922 5.041781 3.065601 3.802653 13 C 4.264621 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862503 18 C 7.143028 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699341 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490222 6.637304 4.468328 4.398301 24 C 2.575641 8.621223 6.095161 4.931405 4.900140 25 C 4.010474 9.852700 7.098531 6.394725 6.340079 26 C 4.697688 10.929860 8.457949 7.343725 7.253730 27 C 6.079814 12.110986 9.474137 8.687084 8.590042 28 C 6.791822 12.325321 9.328918 9.182230 9.104397 29 C 6.343071 11.387060 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063250 7.031743 31 C 8.218716 13.638176 10.574954 10.609808 10.524779 32 H 8.337909 5.911563 5.522702 5.652896 6.212155 33 H 4.987844 6.089045 5.627940 2.761432 3.488091 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267092 7.705294 5.243159 5.129186 38 H 4.404767 10.961009 8.844520 7.186478 7.080610 39 H 6.762142 12.963941 10.500011 9.468112 9.353801 40 H 7.178476 11.744760 8.248869 9.080057 9.046614 41 H 4.991981 9.460666 5.975851 6.636865 6.639377 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363409 2.991039 4.691161 12.132025 16 C 4.560270 3.911295 3.607673 5.631029 12.997696 17 C 5.287342 4.542553 4.603620 6.676116 13.794630 18 C 5.985898 4.766269 5.095836 6.925851 13.779611 19 C 5.956203 4.300384 4.657748 6.205517 12.996924 20 C 5.277266 3.567313 3.633362 5.090813 12.186709 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482186 8.004703 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368624 8.378147 2.445863 5.401555 26 C 11.311254 10.533165 9.463169 3.728837 4.841880 27 C 12.632737 11.758209 10.733194 4.873960 3.516092 28 C 13.050340 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941680 10.131303 4.231625 3.518079 30 C 10.838354 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374656 4.264645 3.729320 5.830940 13.220860 35 H 6.818776 5.660300 6.103004 7.856589 14.463857 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898963 7.664338 3.347441 7.724820 38 H 11.152595 10.589512 9.435343 4.086543 5.639627 39 H 13.423661 12.658920 11.586505 5.835936 3.498547 40 H 12.710139 11.288987 10.584232 4.868848 3.501103 41 H 10.255162 8.880153 8.145752 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531236 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427004 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054416 4.761765 3.851978 2.404427 18 C 5.341669 5.808563 5.144367 4.384468 2.812243 19 C 5.166409 5.638763 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534050 3.563715 2.581084 3.655277 23 C 8.856053 7.184081 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533748 10.009428 8.122214 7.327445 8.305879 27 C 12.802684 11.334561 9.360022 8.589731 9.505051 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118906 10.980984 8.700761 7.966991 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312684 31 C 14.452293 13.192346 10.997143 10.272783 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565650 3.814172 3.852872 2.806077 2.181292 35 H 6.129376 6.765887 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542049 5.707943 6.866740 38 H 11.501790 9.841116 8.166737 7.374746 8.443112 39 H 13.664597 12.114026 10.239135 9.476272 10.435234 40 H 12.512532 11.523827 9.152581 8.458814 9.015588 41 H 10.079266 9.076890 6.726610 5.981328 6.579231 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857962 6.714190 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045352 10.084807 10.431885 9.819798 8.784990 27 C 10.274678 11.252024 11.508882 10.852196 9.873024 28 C 10.517033 11.393844 11.480841 10.730050 9.831535 29 C 9.573852 10.386798 10.359668 9.538040 8.681084 30 C 8.245316 9.114856 9.155386 8.352700 7.427915 31 C 11.879753 12.709099 12.735166 11.964353 11.117831 32 H 5.087662 5.351757 5.605712 5.500787 5.184516 33 H 4.363741 5.517818 6.418842 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372282 8.578455 9.258270 8.873684 7.743909 38 H 9.086753 10.193744 10.677980 10.154988 9.078651 39 H 11.153723 12.155239 12.472565 11.858520 10.868318 40 H 9.988828 10.704912 10.538351 9.652469 8.885885 41 H 7.582828 8.384223 8.311527 7.435874 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624129 7.230804 8.677644 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260543 8.993840 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084905 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912718 7.107874 43 H 2.760519 3.459559 5.192562 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025711 13.025323 11.694501 33 H 9.529395 10.882530 11.446180 10.754743 9.384785 34 H 9.029305 10.313620 10.695880 9.865570 8.517190 35 H 11.285637 12.318094 12.237853 11.100071 9.949170 36 H 6.272662 7.347522 7.338256 6.241005 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316898 9.468581 9.579060 8.554577 7.265401 43 H 7.692814 8.943998 9.302253 8.487191 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085431 5.297137 3.913831 0.000000 35 H 13.449756 6.248120 7.400133 4.270771 0.000000 36 H 8.658571 6.852049 5.458622 4.524223 5.861569 37 H 6.614814 10.736786 7.233194 7.071235 10.193287 38 H 4.586665 12.542885 9.258084 8.942300 11.559328 39 H 2.679547 14.679761 11.596359 11.124745 13.283176 40 H 2.681472 13.369772 11.384311 10.380573 11.221583 41 H 4.602936 10.954603 8.963125 7.968220 9.091446 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491988 10.401381 8.889891 43 H 3.311284 6.023454 7.659243 9.766438 9.016709 41 42 43 41 H 0.000000 42 H 6.527427 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859255774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000039 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2871 1384. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3215 1095. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000516 -0.000000102 -0.000000276 2 9 -0.000000653 0.000001299 0.000000274 3 9 0.000000461 0.000000051 0.000000235 4 8 -0.000000641 0.000000062 -0.000000276 5 1 -0.000000705 0.000000335 -0.000000154 6 7 -0.000000980 -0.000000228 -0.000000520 7 7 -0.000000340 -0.000000240 -0.000000250 8 7 -0.000000486 -0.000000294 -0.000000365 9 7 0.000000239 -0.000000118 0.000000012 10 7 0.000001432 -0.000000446 0.000000439 11 6 -0.000000691 -0.000000168 -0.000000364 12 6 -0.000000884 -0.000000275 -0.000000496 13 6 -0.000000270 -0.000000354 -0.000000267 14 6 -0.000000265 0.000000076 -0.000000135 15 6 -0.000000176 0.000000336 0.000000097 16 6 -0.000000469 0.000000710 0.000000084 17 6 -0.000000379 0.000000988 0.000000261 18 6 -0.000000001 0.000001040 0.000000453 19 6 0.000000264 0.000000563 0.000000413 20 6 0.000000119 0.000000414 0.000000160 21 6 0.000000019 -0.000000028 -0.000000038 22 6 -0.000000041 -0.000000077 -0.000000027 23 6 -0.000000251 -0.000000187 -0.000000185 24 6 0.000000115 -0.000000194 0.000000025 25 6 0.000000393 -0.000000237 0.000000073 26 6 0.000000289 -0.000000325 -0.000000004 27 6 0.000000542 -0.000000348 0.000000092 28 6 0.000000934 -0.000000350 0.000000271 29 6 0.000001061 -0.000000284 0.000000353 30 6 0.000000792 -0.000000217 0.000000244 31 6 0.000001235 -0.000000420 0.000000324 32 1 -0.000000653 -0.000000143 -0.000000344 33 1 -0.000001054 -0.000000312 -0.000000584 34 1 -0.000000760 0.000000699 -0.000000018 35 1 0.000000036 0.000001239 0.000000560 36 1 0.000000307 -0.000000047 0.000000111 37 1 -0.000000436 -0.000000220 -0.000000270 38 1 -0.000000018 -0.000000330 -0.000000145 39 1 0.000000462 -0.000000425 0.000000013 40 1 0.000001361 -0.000000268 0.000000470 41 1 0.000000883 -0.000000169 0.000000304 42 1 0.000000052 -0.000000428 -0.000000166 43 1 -0.000000329 -0.000000576 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000486 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 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 21 22 103 DE= 1.82D-12 DEPred=-2.77D-12 R=-6.56D-01 Trust test=-6.56D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00324 0.00476 0.00565 0.00847 Eigenvalues --- 0.01193 0.01474 0.01511 0.01619 0.01736 Eigenvalues --- 0.01760 0.01813 0.01954 0.02017 0.02019 Eigenvalues --- 0.02030 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02253 Eigenvalues --- 0.02295 0.02322 0.02407 0.02430 0.02447 Eigenvalues --- 0.02537 0.04103 0.04679 0.04851 0.05472 Eigenvalues --- 0.05761 0.06431 0.06492 0.07238 0.07539 Eigenvalues --- 0.07868 0.08209 0.09458 0.12273 0.12829 Eigenvalues --- 0.14590 0.15484 0.15795 0.15909 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16028 0.16114 Eigenvalues --- 0.16252 0.17458 0.19272 0.19864 0.22000 Eigenvalues --- 0.22734 0.22939 0.22966 0.23266 0.23820 Eigenvalues --- 0.23986 0.24136 0.24358 0.24566 0.24934 Eigenvalues --- 0.25087 0.25119 0.25327 0.25749 0.26091 Eigenvalues --- 0.26783 0.28509 0.31228 0.33201 0.33882 Eigenvalues --- 0.34439 0.34699 0.35022 0.35137 0.35295 Eigenvalues --- 0.35389 0.35435 0.35496 0.35577 0.35718 Eigenvalues --- 0.35911 0.35996 0.36271 0.36833 0.38932 Eigenvalues --- 0.39432 0.39771 0.40568 0.41224 0.41922 Eigenvalues --- 0.42548 0.42638 0.44293 0.44773 0.44979 Eigenvalues --- 0.45081 0.45959 0.46132 0.46216 0.48004 Eigenvalues --- 0.48254 0.49794 0.50509 0.50653 0.51060 Eigenvalues --- 0.52487 0.53284 0.53735 0.55054 0.55488 Eigenvalues --- 0.58808 0.65436 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.84107460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.68367164D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08843 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04737 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05647 D82 -3.08486 -0.00000 0.00000 -0.00006 -0.00006 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000037 0.000004 NO Predicted change in Energy=-4.447477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178120 5.331332 7.730136 2 9 0 -0.352828 7.444778 1.377617 3 9 0 2.907610 10.175720 4.807864 4 8 0 2.678600 5.922072 5.014925 5 1 0 1.729887 5.728158 4.974039 6 7 0 5.251787 6.053669 1.657566 7 7 0 4.960967 8.133043 2.522913 8 7 0 4.759210 7.181692 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995528 11 6 0 5.252191 7.403808 1.456850 12 6 0 4.934370 5.954329 2.939266 13 6 0 4.383984 7.547954 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980874 8.110976 4.082106 16 6 0 1.171940 7.413915 3.174357 17 6 0 0.426763 8.133822 2.247580 18 6 0 0.414288 9.532595 2.229131 19 6 0 1.242962 10.213556 3.107059 20 6 0 2.014222 9.506322 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175594 7.115836 7.593918 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080213 6.424616 12.164954 27 6 0 0.738663 6.893829 13.426690 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770174 9.173894 12.576472 30 6 0 1.111166 8.694468 11.319407 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478904 7.860743 0.503266 33 1 0 4.821128 5.044710 3.509831 34 1 0 1.144100 6.332374 3.136370 35 1 0 -0.281988 10.036580 1.560103 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614417 4.611562 9.978876 38 1 0 1.200820 5.356506 12.025046 39 1 0 0.594845 6.199624 14.246723 40 1 0 0.648893 10.238590 12.741205 41 1 0 1.257491 9.383465 10.496457 42 1 0 4.635616 8.596737 4.966884 43 1 0 4.951821 6.938786 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781458 5.693052 4.232077 4.848580 7 N 6.535212 5.479217 3.689146 4.038282 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379019 14.720958 11.618798 11.770279 11.680687 11 C 7.286920 5.605729 4.940633 4.634525 5.252147 12 C 5.562147 5.710924 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910992 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931406 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340075 26 C 4.697689 10.929821 8.457951 7.343726 7.253716 27 C 6.079815 12.110947 9.474139 8.687085 8.590030 28 C 6.791824 12.325304 9.328915 9.182231 9.104394 29 C 6.343072 11.387068 8.119332 8.449463 8.401853 30 C 5.033085 10.126410 6.915310 7.063251 7.031750 31 C 8.218718 13.638159 10.574950 10.609808 10.524775 32 H 8.337911 5.911566 5.522702 5.652895 6.212154 33 H 4.987847 6.089046 5.627939 2.761431 3.488090 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705295 5.243160 5.129183 38 H 4.404770 10.960951 8.844528 7.186479 7.080589 39 H 6.762144 12.963888 10.500014 9.468113 9.353784 40 H 7.178477 11.744784 8.248858 9.080057 9.046625 41 H 4.991981 9.460702 5.975840 6.636866 6.639393 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363409 2.991039 4.691158 12.132017 16 C 4.560271 3.911297 3.607674 5.631023 12.997685 17 C 5.287344 4.542555 4.603622 6.676109 13.794615 18 C 5.985900 4.766271 5.095838 6.925843 13.779594 19 C 5.956204 4.300386 4.657749 6.205511 12.996909 20 C 5.277266 3.567314 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463188 3.728838 4.841880 27 C 12.632752 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208323 10.941671 10.131293 4.231623 3.518079 30 C 10.838345 9.618444 8.778772 2.843841 4.842468 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022347 34 H 4.374657 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660303 6.103007 7.856580 14.463835 36 H 6.325783 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152623 10.589542 9.435376 4.086546 5.639626 39 H 13.423684 12.658944 11.586531 5.835937 3.498547 40 H 12.710123 11.288968 10.584213 4.868845 3.501103 41 H 10.255142 8.880129 8.145728 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427006 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630656 4.760318 5.902260 24 C 9.063244 7.617463 5.678459 4.816680 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533765 10.009446 8.122236 7.327449 8.305867 27 C 12.802698 11.334578 9.360041 8.589733 9.505039 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118897 10.980977 8.700751 7.966988 8.645798 30 C 10.774225 9.609995 7.357410 6.590907 7.312686 31 C 14.452296 13.192350 10.997147 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129380 6.765889 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501818 9.841147 8.166773 7.374753 8.443096 39 H 13.664618 12.114051 10.239162 9.476276 10.435218 40 H 12.512514 11.523810 9.152560 8.458808 9.015592 41 H 10.079245 9.076869 6.726582 5.981322 6.579241 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470779 26 C 9.045329 10.084775 10.431854 9.819777 8.784979 27 C 10.274656 11.251993 11.508850 10.852174 9.873013 28 C 10.517023 11.393830 11.480825 10.730037 9.831527 29 C 9.573855 10.386803 10.359671 9.538039 8.681082 30 C 8.245323 9.114865 9.155393 8.352703 7.427915 31 C 11.879742 12.709083 12.735149 11.964339 11.117822 32 H 5.087663 5.351760 5.605714 5.500789 5.184517 33 H 4.363742 5.517819 6.418843 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086719 10.193698 10.677935 10.154959 9.078637 39 H 11.153692 12.155196 12.472523 11.858491 10.868303 40 H 9.988841 10.704931 10.538367 9.652476 8.885886 41 H 7.582849 8.384252 8.311554 7.435890 6.550052 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482924 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237050 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900335 10.063748 11.410332 33 H 4.675925 5.288494 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067310 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107881 43 H 2.760519 3.459562 5.192570 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546152 13.799264 14.025713 13.025314 11.694492 33 H 9.529415 10.882548 11.446186 10.754736 9.384776 34 H 9.029282 10.313597 10.695871 9.865575 8.517198 35 H 11.285599 12.318055 12.237833 11.100074 9.949178 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316923 9.468603 9.579065 8.554564 7.265387 43 H 7.692847 8.944027 9.302262 8.487179 7.160037 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913832 0.000000 35 H 13.449735 6.248124 7.400135 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233198 7.071229 10.193278 38 H 4.586665 12.542911 9.258117 8.942264 11.559275 39 H 2.679547 14.679781 11.596385 11.124713 13.283124 40 H 2.681472 13.369754 11.384296 10.380588 11.221603 41 H 4.602936 10.954583 8.963105 7.968243 9.091479 42 H 10.904453 4.601816 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492030 10.401413 8.889865 43 H 3.311284 6.023460 7.659296 9.766480 9.016681 41 42 43 41 H 0.000000 42 H 6.527392 0.000000 43 H 6.649665 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859865898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000052 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1964. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3240 1063. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1964. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000489 -0.000000098 -0.000000231 2 9 -0.000000664 0.000001286 0.000000270 3 9 0.000000493 0.000000080 0.000000248 4 8 -0.000000677 0.000000101 -0.000000227 5 1 -0.000000685 0.000000335 -0.000000164 6 7 -0.000000993 -0.000000195 -0.000000519 7 7 -0.000000365 -0.000000261 -0.000000262 8 7 -0.000000505 -0.000000283 -0.000000307 9 7 0.000000243 -0.000000132 0.000000089 10 7 0.000001443 -0.000000450 0.000000434 11 6 -0.000000649 -0.000000184 -0.000000411 12 6 -0.000000884 -0.000000278 -0.000000500 13 6 -0.000000231 -0.000000361 -0.000000247 14 6 -0.000000235 -0.000000034 -0.000000118 15 6 -0.000000191 0.000000374 0.000000089 16 6 -0.000000487 0.000000684 0.000000068 17 6 -0.000000383 0.000000980 0.000000253 18 6 -0.000000017 0.000001000 0.000000414 19 6 0.000000264 0.000000684 0.000000399 20 6 0.000000103 0.000000353 0.000000199 21 6 0.000000004 -0.000000053 -0.000000000 22 6 -0.000000064 -0.000000093 -0.000000060 23 6 -0.000000294 -0.000000150 -0.000000187 24 6 0.000000120 -0.000000195 -0.000000077 25 6 0.000000410 -0.000000253 0.000000082 26 6 0.000000293 -0.000000318 -0.000000034 27 6 0.000000568 -0.000000394 0.000000084 28 6 0.000000943 -0.000000353 0.000000256 29 6 0.000001048 -0.000000256 0.000000315 30 6 0.000000793 -0.000000235 0.000000234 31 6 0.000001200 -0.000000395 0.000000376 32 1 -0.000000653 -0.000000139 -0.000000343 33 1 -0.000001052 -0.000000304 -0.000000588 34 1 -0.000000753 0.000000701 -0.000000021 35 1 0.000000039 0.000001242 0.000000559 36 1 0.000000322 -0.000000043 0.000000105 37 1 -0.000000427 -0.000000185 -0.000000287 38 1 0.000000003 -0.000000319 -0.000000146 39 1 0.000000467 -0.000000421 0.000000021 40 1 0.000001350 -0.000000265 0.000000473 41 1 0.000000871 -0.000000172 0.000000309 42 1 0.000000047 -0.000000428 -0.000000158 43 1 -0.000000330 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 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 0.000000013 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 21 22 104 DE= -1.41D-11 DEPred=-4.45D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00062 0.00321 0.00471 0.00565 0.00843 Eigenvalues --- 0.01189 0.01474 0.01512 0.01618 0.01736 Eigenvalues --- 0.01760 0.01815 0.01954 0.02017 0.02018 Eigenvalues --- 0.02023 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02169 0.02253 Eigenvalues --- 0.02306 0.02323 0.02406 0.02428 0.02446 Eigenvalues --- 0.02539 0.04105 0.04676 0.04848 0.05473 Eigenvalues --- 0.05766 0.06434 0.06474 0.07215 0.07528 Eigenvalues --- 0.07868 0.08212 0.09456 0.12232 0.12806 Eigenvalues --- 0.14559 0.15463 0.15779 0.15908 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16027 0.16113 Eigenvalues --- 0.16247 0.17454 0.19204 0.19834 0.21999 Eigenvalues --- 0.22734 0.22918 0.22964 0.23276 0.23822 Eigenvalues --- 0.23982 0.24135 0.24352 0.24565 0.24934 Eigenvalues --- 0.25089 0.25120 0.25320 0.25750 0.26095 Eigenvalues --- 0.26778 0.28528 0.31228 0.33185 0.33868 Eigenvalues --- 0.34437 0.34699 0.35022 0.35128 0.35292 Eigenvalues --- 0.35389 0.35434 0.35493 0.35577 0.35713 Eigenvalues --- 0.35916 0.35997 0.36263 0.36840 0.38881 Eigenvalues --- 0.39427 0.39764 0.40552 0.41239 0.41921 Eigenvalues --- 0.42544 0.42616 0.44293 0.44785 0.44983 Eigenvalues --- 0.45083 0.45954 0.46135 0.46218 0.48009 Eigenvalues --- 0.48219 0.49790 0.50514 0.50637 0.51046 Eigenvalues --- 0.52476 0.53257 0.53736 0.55055 0.55468 Eigenvalues --- 0.58781 0.65382 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.34486473D-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= 6.18041405D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90982 D48 1.23279 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 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D82 -3.08492 0.00000 0.00000 0.00005 0.00005 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.256994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377607 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678586 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251784 6.053658 1.657571 7 7 0 4.960972 8.133032 2.522919 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456855 12 6 0 4.934363 5.954318 2.939270 13 6 0 4.383981 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116054 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426772 8.133839 2.247573 18 6 0 0.414305 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014233 9.506327 3.991424 21 6 0 2.512152 7.838986 6.463633 22 6 0 2.175584 7.115836 7.593916 23 6 0 1.757064 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080266 6.424620 12.164967 27 6 0 0.738719 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770124 9.173889 12.576463 30 6 0 1.111113 8.694465 11.319396 31 6 0 0.228225 8.761945 14.939584 32 1 0 5.478914 7.860731 0.503272 33 1 0 4.821114 5.044699 3.509833 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281965 10.036601 1.560095 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614394 4.611565 9.978873 38 1 0 1.200917 5.356514 12.025067 39 1 0 0.594944 6.199628 14.246746 40 1 0 0.648803 10.238582 12.741187 41 1 0 1.257397 9.383459 10.496438 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951812 6.938771 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781458 5.693052 4.232078 4.848581 7 N 6.535210 5.479215 3.689146 4.038282 4.715015 8 N 5.306316 5.533394 3.762737 2.876507 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274544 10 N 9.379017 14.720971 11.618802 11.770279 11.680690 11 C 7.286918 5.605727 4.940632 4.634525 5.252148 12 C 5.562145 5.710924 5.041781 3.065601 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872275 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699341 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490219 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394725 6.340078 26 C 4.697688 10.929851 8.457949 7.343725 7.253727 27 C 6.079814 12.110977 9.474138 8.687084 8.590040 28 C 6.791823 12.325316 9.328918 9.182231 9.104396 29 C 6.343071 11.387060 8.119338 8.449462 8.401849 30 C 5.033084 10.126398 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524778 32 H 8.337910 5.911564 5.522701 5.652896 6.212155 33 H 4.987846 6.089047 5.627940 2.761433 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427481 9.267089 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080606 39 H 6.762143 12.963929 10.500011 9.468112 9.353798 40 H 7.178476 11.744762 8.248867 9.080057 9.046616 41 H 4.991981 9.460670 5.975849 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413805 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132023 16 C 4.560271 3.911295 3.607674 5.631027 12.997692 17 C 5.287343 4.542553 4.603621 6.676113 13.794626 18 C 5.985899 4.766269 5.095837 6.925848 13.779606 19 C 5.956203 4.300384 4.657749 6.205515 12.996920 20 C 5.277266 3.567313 3.633362 5.090812 12.186706 21 C 5.813021 4.648915 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311258 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758212 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208330 10.941679 10.131301 4.231624 3.518079 30 C 10.838353 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590718 14.022344 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818777 5.660300 6.103005 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195342 8.898965 7.664340 3.347441 7.724821 38 H 11.152601 10.589518 9.435350 4.086544 5.639627 39 H 13.423666 12.658925 11.586511 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054417 4.761766 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563716 2.581085 3.655277 23 C 8.856054 7.184083 5.630653 4.760318 5.902262 24 C 9.063241 7.617460 5.678455 4.816679 5.815365 25 C 10.428733 9.044105 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360026 8.589731 9.505048 28 C 13.076453 11.782452 9.622235 8.875556 9.660749 29 C 12.118905 10.980984 8.700760 7.966991 8.645798 30 C 10.774233 9.610003 7.357421 6.590910 7.312683 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565651 3.814173 3.852872 2.806077 2.181292 35 H 6.129377 6.765888 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542051 5.707944 6.866739 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239140 9.476273 10.435230 40 H 12.512529 11.523824 9.152578 8.458813 9.015588 41 H 10.079262 9.076887 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708977 8.311273 7.857960 6.714189 24 C 6.612400 7.703791 8.076884 7.457411 6.354256 25 C 7.921763 8.924992 9.178727 8.497320 7.470783 26 C 9.045347 10.084799 10.431878 9.819793 8.784988 27 C 10.274673 11.252017 11.508874 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352699 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087662 5.351758 5.605712 5.500787 5.184516 33 H 4.363743 5.517820 6.418843 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873682 7.743908 38 H 9.086746 10.193734 10.677970 10.154981 9.078648 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988829 10.704914 10.538352 9.652469 8.885885 41 H 7.582830 8.384227 8.311530 7.435876 6.550045 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063746 11.410330 33 H 4.675926 5.288494 6.624131 7.230807 8.677646 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720079 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706200 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459560 5.192565 5.362188 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529400 10.882534 11.446182 10.754743 9.384784 34 H 9.029300 10.313614 10.695878 9.865570 8.517190 35 H 11.285628 12.318085 12.237847 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468586 9.579062 8.554575 7.265399 43 H 7.692821 8.944005 9.302256 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085429 5.297138 3.913834 0.000000 35 H 13.449750 6.248121 7.400135 4.270771 0.000000 36 H 8.658571 6.852048 5.458623 4.524223 5.861569 37 H 6.614815 10.736787 7.233196 7.071233 10.193283 38 H 4.586665 12.542890 9.258091 8.942293 11.559317 39 H 2.679547 14.679765 11.596365 11.124738 13.283165 40 H 2.681472 13.369768 11.384309 10.380575 11.221585 41 H 4.602936 10.954600 8.963122 7.968223 9.091450 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491996 10.401387 8.889887 43 H 3.311284 6.023456 7.659253 9.766447 9.016705 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649698 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859262233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000043 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1962 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2707 595. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000524 -0.000000107 -0.000000242 2 9 -0.000000660 0.000001289 0.000000267 3 9 0.000000442 0.000000037 0.000000220 4 8 -0.000000642 0.000000057 -0.000000278 5 1 -0.000000708 0.000000339 -0.000000158 6 7 -0.000000984 -0.000000224 -0.000000512 7 7 -0.000000335 -0.000000216 -0.000000262 8 7 -0.000000490 -0.000000301 -0.000000353 9 7 0.000000229 -0.000000155 0.000000054 10 7 0.000001435 -0.000000451 0.000000426 11 6 -0.000000691 -0.000000186 -0.000000353 12 6 -0.000000879 -0.000000284 -0.000000517 13 6 -0.000000264 -0.000000340 -0.000000259 14 6 -0.000000278 0.000000047 -0.000000130 15 6 -0.000000151 0.000000338 0.000000120 16 6 -0.000000468 0.000000691 0.000000084 17 6 -0.000000399 0.000000964 0.000000246 18 6 -0.000000024 0.000000989 0.000000416 19 6 0.000000280 0.000000702 0.000000433 20 6 0.000000164 0.000000386 0.000000206 21 6 0.000000010 -0.000000029 -0.000000005 22 6 -0.000000034 -0.000000065 -0.000000042 23 6 -0.000000244 -0.000000150 -0.000000203 24 6 0.000000129 -0.000000195 -0.000000008 25 6 0.000000393 -0.000000244 0.000000061 26 6 0.000000294 -0.000000306 -0.000000033 27 6 0.000000546 -0.000000381 0.000000083 28 6 0.000000941 -0.000000358 0.000000244 29 6 0.000001069 -0.000000266 0.000000326 30 6 0.000000793 -0.000000246 0.000000244 31 6 0.000001219 -0.000000398 0.000000382 32 1 -0.000000654 -0.000000142 -0.000000343 33 1 -0.000001054 -0.000000310 -0.000000585 34 1 -0.000000758 0.000000691 -0.000000018 35 1 0.000000027 0.000001252 0.000000550 36 1 0.000000307 -0.000000051 0.000000109 37 1 -0.000000434 -0.000000198 -0.000000290 38 1 -0.000000018 -0.000000322 -0.000000136 39 1 0.000000462 -0.000000424 0.000000024 40 1 0.000001357 -0.000000265 0.000000477 41 1 0.000000880 -0.000000169 0.000000311 42 1 0.000000049 -0.000000424 -0.000000169 43 1 -0.000000329 -0.000000577 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 21 22 105 DE= 1.91D-11 DEPred=-3.26D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00057 0.00325 0.00475 0.00562 0.00846 Eigenvalues --- 0.01192 0.01474 0.01513 0.01619 0.01736 Eigenvalues --- 0.01760 0.01814 0.01954 0.02017 0.02019 Eigenvalues --- 0.02028 0.02059 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02253 Eigenvalues --- 0.02297 0.02323 0.02408 0.02431 0.02446 Eigenvalues --- 0.02539 0.04105 0.04683 0.04850 0.05473 Eigenvalues --- 0.05764 0.06436 0.06486 0.07234 0.07544 Eigenvalues --- 0.07879 0.08212 0.09460 0.12306 0.12845 Eigenvalues --- 0.14593 0.15479 0.15794 0.15910 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16027 0.16114 Eigenvalues --- 0.16252 0.17460 0.19278 0.19862 0.22000 Eigenvalues --- 0.22737 0.22943 0.22964 0.23280 0.23822 Eigenvalues --- 0.23987 0.24138 0.24362 0.24563 0.24936 Eigenvalues --- 0.25088 0.25120 0.25333 0.25749 0.26091 Eigenvalues --- 0.26787 0.28532 0.31262 0.33204 0.33883 Eigenvalues --- 0.34438 0.34692 0.35022 0.35132 0.35293 Eigenvalues --- 0.35389 0.35435 0.35491 0.35577 0.35710 Eigenvalues --- 0.35917 0.35999 0.36259 0.36822 0.38900 Eigenvalues --- 0.39445 0.39771 0.40543 0.41247 0.41922 Eigenvalues --- 0.42549 0.42673 0.44293 0.44786 0.44985 Eigenvalues --- 0.45088 0.45962 0.46136 0.46221 0.48026 Eigenvalues --- 0.48228 0.49830 0.50513 0.50642 0.51029 Eigenvalues --- 0.52471 0.53265 0.53736 0.55051 0.55464 Eigenvalues --- 0.58795 0.65426 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.81658685D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.65675070D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 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1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00005 -0.00005 -3.09449 D80 0.04736 -0.00000 0.00000 -0.00005 -0.00005 0.04731 D81 0.05652 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.251952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178120 5.331332 7.730137 2 9 0 -0.352828 7.444777 1.377617 3 9 0 2.907609 10.175720 4.807863 4 8 0 2.678600 5.922072 5.014926 5 1 0 1.729888 5.728158 4.974039 6 7 0 5.251787 6.053670 1.657566 7 7 0 4.960966 8.133044 2.522913 8 7 0 4.759210 7.181693 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995528 11 6 0 5.252191 7.403809 1.456850 12 6 0 4.934370 5.954330 2.939266 13 6 0 4.383984 7.547954 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980874 8.110976 4.082106 16 6 0 1.171940 7.413915 3.174357 17 6 0 0.426763 8.133821 2.247581 18 6 0 0.414287 9.532594 2.229130 19 6 0 1.242961 10.213556 3.107059 20 6 0 2.014221 9.506322 3.991426 21 6 0 2.512157 7.838987 6.463634 22 6 0 2.175594 7.115836 7.593918 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080210 6.424616 12.164954 27 6 0 0.738660 6.893829 13.426689 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770177 9.173894 12.576472 30 6 0 1.111168 8.694468 11.319407 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478904 7.860744 0.503265 33 1 0 4.821128 5.044711 3.509831 34 1 0 1.144101 6.332373 3.136370 35 1 0 -0.281989 10.036579 1.560103 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614418 4.611563 9.978876 38 1 0 1.200815 5.356506 12.025045 39 1 0 0.594840 6.199623 14.246722 40 1 0 0.648898 10.238591 12.741206 41 1 0 1.257496 9.383465 10.496459 42 1 0 4.635616 8.596738 4.966884 43 1 0 4.951821 6.938787 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844364 5.781458 5.693052 4.232077 4.848580 7 N 6.535212 5.479218 3.689147 4.038282 4.715015 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379019 14.720958 11.618797 11.770279 11.680687 11 C 7.286920 5.605729 4.940633 4.634525 5.252147 12 C 5.562147 5.710924 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931406 4.900137 25 C 4.010475 9.852686 7.098530 6.394726 6.340075 26 C 4.697689 10.929819 8.457951 7.343725 7.253716 27 C 6.079815 12.110946 9.474138 8.687085 8.590030 28 C 6.791824 12.325304 9.328915 9.182231 9.104394 29 C 6.343072 11.387069 8.119332 8.449463 8.401853 30 C 5.033084 10.126411 6.915310 7.063251 7.031750 31 C 8.218718 13.638159 10.574949 10.609808 10.524776 32 H 8.337911 5.911566 5.522702 5.652895 6.212154 33 H 4.987847 6.089046 5.627939 2.761430 3.488090 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404770 10.960948 8.844528 7.186479 7.080588 39 H 6.762144 12.963886 10.500014 9.468112 9.353783 40 H 7.178477 11.744786 8.248857 9.080057 9.046625 41 H 4.991981 9.460704 5.975839 6.636866 6.639394 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363410 2.991039 4.691158 12.132017 16 C 4.560270 3.911297 3.607674 5.631023 12.997685 17 C 5.287343 4.542555 4.603622 6.676109 13.794615 18 C 5.985900 4.766271 5.095838 6.925843 13.779594 19 C 5.956204 4.300386 4.657749 6.205511 12.996909 20 C 5.277266 3.567314 3.633363 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463189 3.728838 4.841880 27 C 12.632752 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208323 10.941670 10.131293 4.231623 3.518079 30 C 10.838345 9.618444 8.778771 2.843841 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374657 4.264646 3.729322 5.830934 13.220850 35 H 6.818778 5.660303 6.103006 7.856580 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724826 38 H 11.152624 10.589542 9.435377 4.086546 5.639626 39 H 13.423684 12.658944 11.586532 5.835937 3.498547 40 H 12.710123 11.288967 10.584212 4.868845 3.501103 41 H 10.255141 8.880128 8.145727 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990681 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300144 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427006 4.042466 3.616361 2.579148 1.401527 17 C 4.943979 5.054417 4.761766 3.851978 2.404427 18 C 5.341672 5.808564 5.144367 4.384468 2.812243 19 C 5.166411 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902260 24 C 9.063244 7.617463 5.678459 4.816680 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533765 10.009447 8.122237 7.327449 8.305867 27 C 12.802699 11.334579 9.360042 8.589733 9.505039 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118897 10.980976 8.700750 7.966988 8.645799 30 C 10.774225 9.609994 7.357409 6.590907 7.312686 31 C 14.452296 13.192350 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565651 3.814173 3.852873 2.806077 2.181292 35 H 6.129380 6.765889 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501819 9.841148 8.166774 7.374753 8.443096 39 H 13.664619 12.114051 10.239163 9.476276 10.435218 40 H 12.512514 11.523809 9.152559 8.458808 9.015593 41 H 10.079244 9.076868 6.726581 5.981322 6.579242 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497313 7.470779 26 C 9.045328 10.084774 10.431853 9.819776 8.784979 27 C 10.274655 11.251992 11.508849 10.852173 9.873012 28 C 10.517023 11.393830 11.480825 10.730037 9.831527 29 C 9.573856 10.386804 10.359672 9.538040 8.681082 30 C 8.245324 9.114866 9.155393 8.352703 7.427915 31 C 11.879742 12.709083 12.735149 11.964339 11.117822 32 H 5.087663 5.351760 5.605715 5.500789 5.184517 33 H 4.363742 5.517819 6.418843 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258262 8.873679 7.743906 38 H 9.086718 10.193696 10.677934 10.154958 9.078636 39 H 11.153691 12.155195 12.472522 11.858490 10.868302 40 H 9.988842 10.704932 10.538368 9.652477 8.885887 41 H 7.582851 8.384254 8.311556 7.435891 6.550052 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900335 10.063748 11.410332 33 H 4.675925 5.288494 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546152 13.799265 14.025713 13.025314 11.694492 33 H 9.529415 10.882548 11.446186 10.754736 9.384776 34 H 9.029281 10.313597 10.695871 9.865576 8.517199 35 H 11.285597 12.318054 12.237833 11.100075 9.949179 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468604 9.579065 8.554564 7.265386 43 H 7.692848 8.944028 9.302262 8.487178 7.160036 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085422 5.297138 3.913832 0.000000 35 H 13.449735 6.248124 7.400135 4.270771 0.000000 36 H 8.658569 6.852049 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233198 7.071229 10.193277 38 H 4.586665 12.542912 9.258118 8.942263 11.559273 39 H 2.679547 14.679782 11.596386 11.124712 13.283123 40 H 2.681472 13.369753 11.384295 10.380589 11.221605 41 H 4.602936 10.954582 8.963104 7.968245 9.091481 42 H 10.904453 4.601816 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492031 10.401414 8.889864 43 H 3.311284 6.023460 7.659298 9.766481 9.016680 41 42 43 41 H 0.000000 42 H 6.527390 0.000000 43 H 6.649663 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859882853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000045 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2447 2050. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3419. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000485 -0.000000107 -0.000000266 2 9 -0.000000660 0.000001295 0.000000272 3 9 0.000000436 0.000000035 0.000000197 4 8 -0.000000675 0.000000092 -0.000000231 5 1 -0.000000683 0.000000340 -0.000000162 6 7 -0.000000996 -0.000000207 -0.000000505 7 7 -0.000000362 -0.000000250 -0.000000270 8 7 -0.000000505 -0.000000296 -0.000000298 9 7 0.000000253 -0.000000130 0.000000048 10 7 0.000001440 -0.000000446 0.000000444 11 6 -0.000000652 -0.000000174 -0.000000405 12 6 -0.000000880 -0.000000281 -0.000000510 13 6 -0.000000231 -0.000000359 -0.000000247 14 6 -0.000000234 -0.000000032 -0.000000088 15 6 -0.000000211 0.000000437 0.000000064 16 6 -0.000000486 0.000000689 0.000000074 17 6 -0.000000390 0.000000936 0.000000249 18 6 -0.000000012 0.000001018 0.000000420 19 6 0.000000298 0.000000647 0.000000437 20 6 0.000000150 0.000000386 0.000000226 21 6 0.000000003 -0.000000048 0.000000000 22 6 -0.000000054 -0.000000054 -0.000000082 23 6 -0.000000296 -0.000000161 -0.000000170 24 6 0.000000109 -0.000000189 -0.000000043 25 6 0.000000411 -0.000000247 0.000000087 26 6 0.000000293 -0.000000313 -0.000000017 27 6 0.000000569 -0.000000373 0.000000091 28 6 0.000000943 -0.000000341 0.000000253 29 6 0.000001040 -0.000000274 0.000000330 30 6 0.000000782 -0.000000224 0.000000253 31 6 0.000001212 -0.000000414 0.000000334 32 1 -0.000000652 -0.000000139 -0.000000345 33 1 -0.000001052 -0.000000301 -0.000000590 34 1 -0.000000752 0.000000701 -0.000000024 35 1 0.000000030 0.000001249 0.000000549 36 1 0.000000321 -0.000000060 0.000000102 37 1 -0.000000431 -0.000000209 -0.000000270 38 1 0.000000007 -0.000000329 -0.000000146 39 1 0.000000471 -0.000000419 0.000000019 40 1 0.000001348 -0.000000274 0.000000470 41 1 0.000000868 -0.000000171 0.000000304 42 1 0.000000045 -0.000000432 -0.000000161 43 1 -0.000000331 -0.000000569 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 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 21 22 106 DE= 4.55D-12 DEPred=-3.25D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00066 0.00314 0.00471 0.00564 0.00844 Eigenvalues --- 0.01188 0.01474 0.01514 0.01617 0.01736 Eigenvalues --- 0.01760 0.01816 0.01954 0.02016 0.02018 Eigenvalues --- 0.02022 0.02054 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02169 0.02253 Eigenvalues --- 0.02310 0.02325 0.02407 0.02430 0.02446 Eigenvalues --- 0.02540 0.04099 0.04676 0.04843 0.05472 Eigenvalues --- 0.05767 0.06436 0.06469 0.07206 0.07524 Eigenvalues --- 0.07868 0.08216 0.09457 0.12248 0.12790 Eigenvalues --- 0.14526 0.15465 0.15779 0.15908 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16027 0.16115 Eigenvalues --- 0.16248 0.17447 0.19159 0.19837 0.21998 Eigenvalues --- 0.22734 0.22919 0.22962 0.23286 0.23824 Eigenvalues --- 0.23982 0.24138 0.24357 0.24565 0.24935 Eigenvalues --- 0.25089 0.25121 0.25318 0.25751 0.26096 Eigenvalues --- 0.26776 0.28532 0.31252 0.33195 0.33870 Eigenvalues --- 0.34437 0.34688 0.35021 0.35129 0.35290 Eigenvalues --- 0.35389 0.35435 0.35489 0.35577 0.35709 Eigenvalues --- 0.35914 0.35999 0.36251 0.36812 0.38886 Eigenvalues --- 0.39435 0.39775 0.40541 0.41238 0.41920 Eigenvalues --- 0.42544 0.42618 0.44287 0.44780 0.44976 Eigenvalues --- 0.45087 0.45957 0.46134 0.46223 0.47999 Eigenvalues --- 0.48206 0.49784 0.50517 0.50652 0.51020 Eigenvalues --- 0.52462 0.53224 0.53743 0.55043 0.55463 Eigenvalues --- 0.58776 0.65390 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.22953696D-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= 6.63925137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004942 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06768 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 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D82 -3.08492 0.00000 0.00000 0.00008 0.00008 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.082857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178090 5.331333 7.730131 2 9 0 -0.352815 7.444812 1.377598 3 9 0 2.907628 10.175718 4.807867 4 8 0 2.678576 5.922072 5.014923 5 1 0 1.729862 5.728168 4.974031 6 7 0 5.251781 6.053652 1.657574 7 7 0 4.960977 8.133026 2.522923 8 7 0 4.759206 7.181675 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058480 9.158443 15.995537 11 6 0 5.252200 7.403790 1.456860 12 6 0 4.934357 5.954312 2.939272 13 6 0 4.383978 7.547938 4.830527 14 6 0 2.867204 7.325245 5.116053 15 6 0 1.980877 8.110985 4.082102 16 6 0 1.171942 7.413932 3.174346 17 6 0 0.426777 8.133847 2.247567 18 6 0 0.414316 9.532621 2.229118 19 6 0 1.242991 10.213573 3.107052 20 6 0 2.014239 9.506330 3.991423 21 6 0 2.512147 7.838987 6.463633 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757056 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080297 6.424622 12.164974 27 6 0 0.738752 6.893832 13.426712 28 6 0 0.581029 8.273687 13.639512 29 6 0 0.770096 9.173886 12.576458 30 6 0 1.111084 8.694463 11.319391 31 6 0 0.228231 8.761942 14.939587 32 1 0 5.478922 7.860725 0.503278 33 1 0 4.821103 5.044692 3.509835 34 1 0 1.144092 6.332391 3.136358 35 1 0 -0.281950 10.036613 1.560086 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614381 4.611566 9.978871 38 1 0 1.200974 5.356518 12.025079 39 1 0 0.595002 6.199630 14.246760 40 1 0 0.648752 10.238577 12.741178 41 1 0 1.257344 9.383456 10.496427 42 1 0 4.635619 8.596719 4.966894 43 1 0 4.951805 6.938763 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781454 5.693051 4.232078 4.848581 7 N 6.535209 5.479215 3.689146 4.038283 4.715016 8 N 5.306314 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706563 4.766964 4.229280 4.274545 10 N 9.379017 14.720982 11.618804 11.770279 11.680691 11 C 7.286917 5.605726 4.940633 4.634526 5.252148 12 C 5.562143 5.710920 5.041780 3.065601 3.802653 13 C 4.264620 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401539 1.356238 4.108405 4.197714 3.862503 18 C 7.143029 2.381705 3.644191 5.091527 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718898 4.202480 2.886050 2.998013 23 C 1.696432 8.490225 6.637305 4.468327 4.398302 24 C 2.575641 8.621227 6.095162 4.931404 4.900141 25 C 4.010474 9.852704 7.098532 6.394725 6.340080 26 C 4.697687 10.929871 8.457948 7.343724 7.253733 27 C 6.079813 12.110997 9.474138 8.687084 8.590046 28 C 6.791822 12.325326 9.328920 9.182230 9.104398 29 C 6.343071 11.387058 8.119342 8.449462 8.401846 30 C 5.033084 10.126395 6.915319 7.063250 7.031741 31 C 8.218716 13.638182 10.574955 10.609807 10.524780 32 H 8.337908 5.911563 5.522702 5.652897 6.212156 33 H 4.987843 6.089042 5.627939 2.761432 3.488091 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140081 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658141 37 H 2.427481 9.267095 7.705295 5.243159 5.129187 38 H 4.404767 10.961026 8.844519 7.186477 7.080616 39 H 6.762142 12.963957 10.500010 9.468112 9.353806 40 H 7.178476 11.744753 8.248872 9.080056 9.046611 41 H 4.991981 9.460656 5.975854 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601788 14.413804 13.556484 7.627084 0.000000 11 C 1.364976 1.324042 2.093308 8.054998 15.577395 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561772 3.363409 2.991038 4.691162 12.132027 16 C 4.560268 3.911296 3.607672 5.631031 12.997699 17 C 5.287340 4.542553 4.603620 6.676118 13.794635 18 C 5.985896 4.766268 5.095835 6.925853 13.779617 19 C 5.956201 4.300384 4.657747 6.205519 12.996929 20 C 5.277264 3.567313 3.633361 5.090814 12.186712 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368623 8.378145 2.445863 5.401555 26 C 11.311249 10.533160 9.463163 3.728836 4.841880 27 C 12.632733 11.758205 10.733189 4.873960 3.516092 28 C 13.050339 11.949154 11.040068 5.079094 2.596655 29 C 12.208333 10.941683 10.131305 4.231625 3.518079 30 C 10.838356 9.618458 8.778785 2.843845 4.842468 31 C 14.456236 13.302930 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503241 33 H 2.152755 3.245206 2.138100 6.590716 14.022340 34 H 4.374655 4.264645 3.729320 5.830942 13.220863 35 H 6.818773 5.660299 6.103003 7.856592 14.463864 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195340 8.898963 7.664337 3.347441 7.724819 38 H 11.152587 10.589503 9.435334 4.086542 5.639627 39 H 13.423655 12.658914 11.586498 5.835935 3.498547 40 H 12.710144 11.288993 10.584238 4.868849 3.501102 41 H 10.255167 8.880160 8.145759 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999211 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831493 2.579158 1.572265 0.000000 16 C 4.427004 4.042464 3.616361 2.579148 1.401527 17 C 4.943976 5.054414 4.761765 3.851978 2.404427 18 C 5.341668 5.808561 5.144367 4.384468 2.812243 19 C 5.166407 5.638762 4.465620 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581084 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902264 24 C 9.063239 7.617457 5.678452 4.816679 5.815367 25 C 10.428731 9.044102 6.999566 6.188548 7.093479 26 C 11.533744 10.009422 8.122208 7.327444 8.305883 27 C 12.802680 11.334557 9.360017 8.589730 9.505055 28 C 13.076451 11.782449 9.622233 8.875556 9.660753 29 C 12.118909 10.980987 8.700764 7.966992 8.645799 30 C 10.774237 9.610007 7.357426 6.590911 7.312684 31 C 14.452293 13.192345 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218592 34 H 4.565650 3.814170 3.852872 2.806077 2.181292 35 H 6.129374 6.765885 6.217730 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686246 37 H 9.677547 7.898174 6.542048 5.707943 6.866741 38 H 11.501783 9.841107 8.166726 7.374744 8.443117 39 H 13.664590 12.114019 10.239127 9.476271 10.435238 40 H 12.512537 11.523831 9.152587 8.458815 9.015587 41 H 10.079272 9.076896 6.726618 5.981330 6.579229 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712847 5.020001 4.303027 3.023205 22 C 4.541886 5.716475 6.141982 5.531512 4.326481 23 C 6.509814 7.708982 8.311278 7.857964 6.714192 24 C 6.612405 7.703797 8.076890 7.457416 6.354259 25 C 7.921768 8.925000 9.178735 8.497326 7.470787 26 C 9.045359 10.084816 10.431895 9.819805 8.784994 27 C 10.274685 11.252033 11.508891 10.852203 9.873028 28 C 10.517037 11.393848 11.480846 10.730054 9.831538 29 C 9.573851 10.386797 10.359668 9.538041 8.681085 30 C 8.245315 9.114854 9.155384 8.352700 7.427916 31 C 11.879756 12.709103 12.735172 11.964357 11.117834 32 H 5.087662 5.351757 5.605710 5.500785 5.184515 33 H 4.363740 5.517816 6.418840 6.299400 5.293073 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879739 4.877886 3.927052 2.710290 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086763 10.193757 10.677992 10.154996 9.078655 39 H 11.153732 12.155252 12.472578 11.858529 10.868323 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582822 8.384215 8.311519 7.435870 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657931 7.857740 9.900331 10.063744 11.410328 33 H 4.675925 5.288493 6.624128 7.230803 8.677642 34 H 3.900277 4.641935 6.315945 6.646489 8.020033 35 H 6.056510 7.139851 9.260546 8.993844 10.036167 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720079 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106368 5.912716 7.107872 43 H 2.760518 3.459558 5.192560 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799247 14.025710 13.025325 11.694504 33 H 9.529390 10.882525 11.446179 10.754745 9.384787 34 H 9.029312 10.313626 10.695883 9.865569 8.517188 35 H 11.285648 12.318105 12.237859 11.100070 9.949168 36 H 6.272661 7.347522 7.338257 6.241007 4.938407 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316891 9.468575 9.579058 8.554581 7.265406 43 H 7.692805 8.943990 9.302251 8.487195 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085434 5.297138 3.913830 0.000000 35 H 13.449763 6.248118 7.400131 4.270772 0.000000 36 H 8.658572 6.852048 5.458622 4.524224 5.861570 37 H 6.614812 10.736786 7.233194 7.071237 10.193290 38 H 4.586666 12.542878 9.258075 8.942311 11.559344 39 H 2.679547 14.679755 11.596352 11.124754 13.283192 40 H 2.681472 13.369776 11.384316 10.380569 11.221578 41 H 4.602936 10.954609 8.963131 7.968214 9.091438 42 H 10.904447 4.601816 3.843738 4.546296 6.153221 43 H 10.678928 5.144807 2.777611 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491976 10.401372 8.889899 43 H 3.311284 6.023452 7.659228 9.766427 9.016717 41 42 43 41 H 0.000000 42 H 6.527437 0.000000 43 H 6.649715 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098734 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858935404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000069 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000540 -0.000000122 -0.000000260 2 9 -0.000000655 0.000001298 0.000000275 3 9 0.000000469 0.000000038 0.000000247 4 8 -0.000000659 0.000000041 -0.000000310 5 1 -0.000000688 0.000000340 -0.000000150 6 7 -0.000000963 -0.000000245 -0.000000501 7 7 -0.000000322 -0.000000236 -0.000000266 8 7 -0.000000490 -0.000000298 -0.000000345 9 7 0.000000242 -0.000000157 -0.000000018 10 7 0.000001424 -0.000000443 0.000000453 11 6 -0.000000717 -0.000000156 -0.000000353 12 6 -0.000000881 -0.000000279 -0.000000541 13 6 -0.000000289 -0.000000350 -0.000000273 14 6 -0.000000251 0.000000110 -0.000000117 15 6 -0.000000148 0.000000319 0.000000139 16 6 -0.000000458 0.000000723 0.000000091 17 6 -0.000000403 0.000000943 0.000000220 18 6 -0.000000006 0.000001024 0.000000439 19 6 0.000000293 0.000000662 0.000000447 20 6 0.000000102 0.000000379 0.000000151 21 6 -0.000000005 -0.000000030 -0.000000010 22 6 -0.000000025 -0.000000014 -0.000000027 23 6 -0.000000223 -0.000000168 -0.000000206 24 6 0.000000112 -0.000000191 0.000000028 25 6 0.000000383 -0.000000238 0.000000073 26 6 0.000000297 -0.000000323 -0.000000021 27 6 0.000000530 -0.000000325 0.000000117 28 6 0.000000928 -0.000000351 0.000000280 29 6 0.000001063 -0.000000288 0.000000367 30 6 0.000000790 -0.000000226 0.000000251 31 6 0.000001257 -0.000000438 0.000000277 32 1 -0.000000654 -0.000000144 -0.000000343 33 1 -0.000001057 -0.000000307 -0.000000576 34 1 -0.000000759 0.000000693 -0.000000002 35 1 0.000000022 0.000001239 0.000000553 36 1 0.000000307 -0.000000061 0.000000101 37 1 -0.000000435 -0.000000220 -0.000000277 38 1 -0.000000020 -0.000000327 -0.000000137 39 1 0.000000466 -0.000000421 0.000000009 40 1 0.000001361 -0.000000277 0.000000469 41 1 0.000000882 -0.000000170 0.000000304 42 1 0.000000061 -0.000000433 -0.000000170 43 1 -0.000000339 -0.000000571 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000486 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 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 21 22 107 DE= 1.36D-12 DEPred=-9.08D-12 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00059 0.00316 0.00477 0.00562 0.00845 Eigenvalues --- 0.01195 0.01474 0.01514 0.01618 0.01736 Eigenvalues --- 0.01760 0.01815 0.01954 0.02017 0.02019 Eigenvalues --- 0.02029 0.02057 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02253 Eigenvalues --- 0.02298 0.02323 0.02409 0.02434 0.02448 Eigenvalues --- 0.02540 0.04100 0.04684 0.04849 0.05472 Eigenvalues --- 0.05764 0.06436 0.06484 0.07228 0.07555 Eigenvalues --- 0.07874 0.08216 0.09462 0.12332 0.12827 Eigenvalues --- 0.14582 0.15486 0.15798 0.15910 0.15987 Eigenvalues --- 0.15998 0.16006 0.16007 0.16028 0.16115 Eigenvalues --- 0.16257 0.17453 0.19276 0.19873 0.21999 Eigenvalues --- 0.22737 0.22932 0.22961 0.23285 0.23822 Eigenvalues --- 0.23984 0.24139 0.24372 0.24565 0.24939 Eigenvalues --- 0.25088 0.25121 0.25331 0.25750 0.26092 Eigenvalues --- 0.26788 0.28532 0.31265 0.33216 0.33908 Eigenvalues --- 0.34440 0.34681 0.35023 0.35144 0.35293 Eigenvalues --- 0.35389 0.35436 0.35490 0.35578 0.35712 Eigenvalues --- 0.35913 0.35999 0.36269 0.36783 0.38947 Eigenvalues --- 0.39455 0.39794 0.40553 0.41223 0.41920 Eigenvalues --- 0.42557 0.42668 0.44293 0.44765 0.44974 Eigenvalues --- 0.45097 0.45957 0.46134 0.46226 0.48014 Eigenvalues --- 0.48260 0.49810 0.50514 0.50667 0.51036 Eigenvalues --- 0.52465 0.53252 0.53743 0.55052 0.55463 Eigenvalues --- 0.58819 0.65549 1.25818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.80549844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.88744531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 0.00000 0.00000 -0.00000 -0.00000 2.05776 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 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0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26739 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06768 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00005 -0.00005 -3.09446 D80 0.04739 -0.00000 0.00000 -0.00005 -0.00005 0.04734 D81 0.05655 -0.00000 0.00000 -0.00006 -0.00006 0.05649 D82 -3.08484 -0.00000 0.00000 -0.00006 -0.00006 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.009867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730134 2 9 0 -0.352825 7.444789 1.377612 3 9 0 2.907615 10.175720 4.807865 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974037 6 7 0 5.251786 6.053662 1.657569 7 7 0 4.960969 8.133037 2.522915 8 7 0 4.759209 7.181687 3.479121 9 7 0 1.858171 7.717755 8.755144 10 7 0 -0.058494 9.158448 15.995530 11 6 0 5.252193 7.403800 1.456852 12 6 0 4.934367 5.954323 2.939269 13 6 0 4.383982 7.547950 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171940 7.413921 3.174354 17 6 0 0.426767 8.133830 2.247577 18 6 0 0.414296 9.532603 2.229128 19 6 0 1.242970 10.213562 3.107058 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757074 5.490075 9.365802 24 6 0 1.630337 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080237 6.424618 12.164960 27 6 0 0.738689 6.893829 13.426696 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770151 9.173891 12.576467 30 6 0 1.111141 8.694466 11.319402 31 6 0 0.228221 8.761946 14.939581 32 1 0 5.478908 7.860734 0.503268 33 1 0 4.821122 5.044704 3.509834 34 1 0 1.144097 6.332380 3.136367 35 1 0 -0.281978 10.036591 1.560100 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978874 38 1 0 1.200865 5.356510 12.025055 39 1 0 0.594890 6.199625 14.246733 40 1 0 0.648851 10.238586 12.741197 41 1 0 1.257448 9.383462 10.496448 42 1 0 4.635617 8.596733 4.966886 43 1 0 4.951816 6.938780 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781460 5.693053 4.232076 4.848580 7 N 6.535210 5.479216 3.689148 4.038281 4.715014 8 N 5.306316 5.533395 3.762738 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274542 10 N 9.379018 14.720963 11.618799 11.770279 11.680687 11 C 7.286918 5.605729 4.940634 4.634524 5.252147 12 C 5.562144 5.710925 5.041782 3.065599 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872276 19 C 6.788482 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886051 2.998011 23 C 1.696432 8.490216 6.637305 4.468329 4.398298 24 C 2.575641 8.621216 6.095162 4.931405 4.900137 25 C 4.010475 9.852691 7.098530 6.394726 6.340076 26 C 4.697689 10.929834 8.457950 7.343726 7.253720 27 C 6.079815 12.110961 9.474138 8.687085 8.590034 28 C 6.791823 12.325309 9.328917 9.182231 9.104394 29 C 6.343072 11.387064 8.119335 8.449462 8.401850 30 C 5.033084 10.126404 6.915312 7.063251 7.031747 31 C 8.218717 13.638164 10.574951 10.609808 10.524776 32 H 8.337909 5.911565 5.522704 5.652894 6.212154 33 H 4.987844 6.089048 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460082 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126587 2.217386 3.386423 3.658140 37 H 2.427480 9.267086 7.705294 5.243160 5.129183 38 H 4.404769 10.960972 8.844525 7.186479 7.080596 39 H 6.762144 12.963907 10.500013 9.468113 9.353790 40 H 7.178476 11.744773 8.248862 9.080057 9.046620 41 H 4.991981 9.460687 5.975844 6.636865 6.639386 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974274 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561775 3.363409 2.991040 4.691159 12.132020 16 C 4.560272 3.911296 3.607674 5.631025 12.997688 17 C 5.287345 4.542554 4.603622 6.676111 13.794619 18 C 5.985902 4.766271 5.095838 6.925845 13.779599 19 C 5.956206 4.300386 4.657750 6.205513 12.996914 20 C 5.277268 3.567315 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769890 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058388 7.012674 1.343980 6.877137 25 C 10.320429 9.368628 8.378150 2.445863 5.401555 26 C 11.311263 10.533176 9.463181 3.728838 4.841880 27 C 12.632746 11.758219 10.733205 4.873961 3.516092 28 C 13.050342 11.949158 11.040072 5.079094 2.596654 29 C 12.208326 10.941675 10.131297 4.231623 3.518079 30 C 10.838348 9.618449 8.778776 2.843842 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818780 5.660303 6.103007 7.856583 14.463842 36 H 6.325783 4.810592 4.210313 2.560215 9.754404 37 H 9.195340 8.898965 7.664340 3.347441 7.724824 38 H 11.152612 10.589531 9.435363 4.086545 5.639627 39 H 13.423674 12.658935 11.586521 5.835936 3.498547 40 H 12.710130 11.288976 10.584221 4.868846 3.501103 41 H 10.255149 8.880139 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427006 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341673 5.808566 5.144367 4.384468 2.812243 19 C 5.166412 5.638766 4.465621 3.875124 2.432298 20 C 4.618344 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533758 10.009438 8.122228 7.327448 8.305872 27 C 12.802693 11.334571 9.360035 8.589732 9.505043 28 C 13.076454 11.782453 9.622237 8.875555 9.660746 29 C 12.118901 10.980979 8.700755 7.966989 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312685 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129380 6.765891 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542052 5.707943 6.866738 38 H 11.501808 9.841134 8.166760 7.374750 8.443102 39 H 13.664610 12.114040 10.239152 9.476275 10.435224 40 H 12.512522 11.523816 9.152568 8.458810 9.015590 41 H 10.079254 9.076876 6.726593 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714188 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178722 8.497317 7.470781 26 C 9.045337 10.084786 10.431865 9.819784 8.784983 27 C 10.274664 11.252004 11.508861 10.852181 9.873017 28 C 10.517026 11.393834 11.480830 10.730041 9.831530 29 C 9.573853 10.386800 10.359669 9.538039 8.681082 30 C 8.245320 9.114861 9.155389 8.352701 7.427915 31 C 11.879745 12.709088 12.735155 11.964343 11.117825 32 H 5.087663 5.351759 5.605715 5.500790 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086732 10.193715 10.677952 10.154969 9.078642 39 H 11.153703 12.155211 12.472538 11.858502 10.868309 40 H 9.988835 10.704923 10.538360 9.652473 8.885885 41 H 7.582840 8.384240 8.311543 7.435884 6.550049 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288493 6.624130 7.230806 8.677646 34 H 3.900275 4.641931 6.315939 6.646482 8.020025 35 H 6.056507 7.139845 9.260537 8.993833 10.036152 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546146 13.799260 14.025713 13.025318 11.694496 33 H 9.529406 10.882539 11.446182 10.754738 9.384778 34 H 9.029290 10.313605 10.695874 9.865572 8.517194 35 H 11.285612 12.318069 12.237839 11.100071 9.949174 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226476 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316915 9.468596 9.579064 8.554570 7.265393 43 H 7.692834 8.944016 9.302259 8.487183 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085424 5.297138 3.913834 0.000000 35 H 13.449742 6.248124 7.400137 4.270772 0.000000 36 H 8.658570 6.852050 5.458622 4.524222 5.861568 37 H 6.614817 10.736786 7.233194 7.071231 10.193281 38 H 4.586665 12.542901 9.258103 8.942277 11.559294 39 H 2.679547 14.679774 11.596374 11.124724 13.283143 40 H 2.681472 13.369762 11.384301 10.380581 11.221594 41 H 4.602936 10.954592 8.963112 7.968234 9.091465 42 H 10.904453 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690882 7.080205 8.492015 10.401402 8.889876 43 H 3.311284 6.023457 7.659276 9.766464 9.016691 41 42 43 41 H 0.000000 42 H 6.527406 0.000000 43 H 6.649679 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859452675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000047 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000481 -0.000000092 -0.000000260 2 9 -0.000000662 0.000001292 0.000000270 3 9 0.000000467 0.000000066 0.000000222 4 8 -0.000000666 0.000000106 -0.000000217 5 1 -0.000000695 0.000000332 -0.000000166 6 7 -0.000000999 -0.000000193 -0.000000534 7 7 -0.000000367 -0.000000266 -0.000000256 8 7 -0.000000500 -0.000000279 -0.000000314 9 7 0.000000254 -0.000000106 0.000000047 10 7 0.000001444 -0.000000450 0.000000439 11 6 -0.000000644 -0.000000184 -0.000000405 12 6 -0.000000885 -0.000000270 -0.000000483 13 6 -0.000000237 -0.000000367 -0.000000248 14 6 -0.000000257 -0.000000005 -0.000000108 15 6 -0.000000215 0.000000382 0.000000053 16 6 -0.000000469 0.000000696 0.000000089 17 6 -0.000000374 0.000001013 0.000000269 18 6 -0.000000006 0.000001003 0.000000434 19 6 0.000000240 0.000000624 0.000000373 20 6 0.000000139 0.000000359 0.000000224 21 6 0.000000019 -0.000000059 -0.000000020 22 6 -0.000000059 -0.000000089 -0.000000070 23 6 -0.000000300 -0.000000186 -0.000000179 24 6 0.000000108 -0.000000185 -0.000000038 25 6 0.000000413 -0.000000242 0.000000086 26 6 0.000000288 -0.000000325 -0.000000004 27 6 0.000000566 -0.000000359 0.000000090 28 6 0.000000940 -0.000000347 0.000000273 29 6 0.000001040 -0.000000280 0.000000344 30 6 0.000000790 -0.000000215 0.000000238 31 6 0.000001210 -0.000000411 0.000000328 32 1 -0.000000652 -0.000000140 -0.000000345 33 1 -0.000001052 -0.000000309 -0.000000589 34 1 -0.000000755 0.000000706 -0.000000029 35 1 0.000000047 0.000001241 0.000000562 36 1 0.000000319 -0.000000052 0.000000110 37 1 -0.000000430 -0.000000210 -0.000000267 38 1 0.000000006 -0.000000333 -0.000000153 39 1 0.000000470 -0.000000422 0.000000015 40 1 0.000001351 -0.000000268 0.000000468 41 1 0.000000871 -0.000000172 0.000000302 42 1 0.000000044 -0.000000430 -0.000000160 43 1 -0.000000323 -0.000000572 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000485 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 0.000000012 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 21 22 108 DE= -2.05D-11 DEPred=-4.01D-12 R= 5.10D+00 Trust test= 5.10D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00066 0.00311 0.00472 0.00563 0.00844 Eigenvalues --- 0.01189 0.01474 0.01515 0.01617 0.01736 Eigenvalues --- 0.01760 0.01816 0.01954 0.02016 0.02018 Eigenvalues --- 0.02023 0.02054 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02169 0.02253 Eigenvalues --- 0.02306 0.02326 0.02408 0.02432 0.02447 Eigenvalues --- 0.02541 0.04097 0.04707 0.04845 0.05475 Eigenvalues --- 0.05769 0.06436 0.06470 0.07222 0.07541 Eigenvalues --- 0.07872 0.08216 0.09459 0.12266 0.12790 Eigenvalues --- 0.14555 0.15476 0.15782 0.15907 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16027 0.16115 Eigenvalues --- 0.16252 0.17446 0.19178 0.19861 0.21997 Eigenvalues --- 0.22733 0.22912 0.22961 0.23292 0.23824 Eigenvalues --- 0.23979 0.24137 0.24364 0.24568 0.24938 Eigenvalues --- 0.25089 0.25122 0.25314 0.25751 0.26107 Eigenvalues --- 0.26779 0.28536 0.31255 0.33200 0.33901 Eigenvalues --- 0.34437 0.34689 0.35023 0.35140 0.35292 Eigenvalues --- 0.35389 0.35435 0.35490 0.35578 0.35713 Eigenvalues --- 0.35913 0.35999 0.36271 0.36799 0.38886 Eigenvalues --- 0.39447 0.39808 0.40554 0.41215 0.41919 Eigenvalues --- 0.42548 0.42624 0.44294 0.44767 0.44974 Eigenvalues --- 0.45093 0.45953 0.46134 0.46227 0.48012 Eigenvalues --- 0.48254 0.49785 0.50535 0.50653 0.51043 Eigenvalues --- 0.52455 0.53237 0.53746 0.55050 0.55452 Eigenvalues --- 0.58791 0.65467 1.25818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.00166440D-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= 6.58707675D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 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D82 -3.08490 0.00000 0.00000 0.00006 0.00006 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.789750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178089 5.331333 7.730131 2 9 0 -0.352815 7.444814 1.377597 3 9 0 2.907629 10.175718 4.807867 4 8 0 2.678575 5.922072 5.014922 5 1 0 1.729861 5.728168 4.974031 6 7 0 5.251781 6.053650 1.657574 7 7 0 4.960977 8.133025 2.522924 8 7 0 4.759206 7.181675 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058480 9.158442 15.995537 11 6 0 5.252200 7.403789 1.456860 12 6 0 4.934356 5.954311 2.939273 13 6 0 4.383977 7.547938 4.830527 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980877 8.110985 4.082102 16 6 0 1.171942 7.413934 3.174346 17 6 0 0.426778 8.133849 2.247566 18 6 0 0.414317 9.532622 2.229117 19 6 0 1.242992 10.213574 3.107052 20 6 0 2.014239 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757056 5.490076 9.365799 24 6 0 1.630328 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080300 6.424622 12.164975 27 6 0 0.738756 6.893832 13.426712 28 6 0 0.581029 8.273687 13.639513 29 6 0 0.770093 9.173886 12.576457 30 6 0 1.111080 8.694462 11.319390 31 6 0 0.228231 8.761942 14.939587 32 1 0 5.478923 7.860724 0.503278 33 1 0 4.821102 5.044692 3.509835 34 1 0 1.144091 6.332392 3.136358 35 1 0 -0.281949 10.036615 1.560085 36 1 0 2.512607 8.915723 6.589207 37 1 0 1.614381 4.611565 9.978871 38 1 0 1.200980 5.356518 12.025080 39 1 0 0.595009 6.199631 14.246762 40 1 0 0.648746 10.238577 12.741177 41 1 0 1.257337 9.383455 10.496426 42 1 0 4.635619 8.596718 4.966894 43 1 0 4.951804 6.938762 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820368 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781455 5.693052 4.232078 4.848581 7 N 6.535209 5.479215 3.689147 4.038283 4.715016 8 N 5.306314 5.533392 3.762737 2.876507 3.677547 9 N 2.616872 7.706563 4.766964 4.229280 4.274545 10 N 9.379017 14.720982 11.618804 11.770279 11.680691 11 C 7.286916 5.605726 4.940633 4.634526 5.252149 12 C 5.562142 5.710921 5.041781 3.065601 3.802653 13 C 4.264620 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528229 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143030 2.381705 3.644191 5.091527 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850738 2.891069 2.408531 2.699341 22 C 1.789697 6.718899 4.202480 2.886050 2.998013 23 C 1.696432 8.490226 6.637305 4.468328 4.398302 24 C 2.575641 8.621227 6.095162 4.931405 4.900141 25 C 4.010474 9.852705 7.098532 6.394725 6.340080 26 C 4.697687 10.929873 8.457948 7.343725 7.253734 27 C 6.079813 12.110999 9.474138 8.687084 8.590046 28 C 6.791822 12.325326 9.328920 9.182230 9.104398 29 C 6.343071 11.387058 8.119342 8.449462 8.401846 30 C 5.033084 10.126394 6.915319 7.063250 7.031741 31 C 8.218716 13.638182 10.574955 10.609807 10.524780 32 H 8.337908 5.911563 5.522702 5.652897 6.212156 33 H 4.987842 6.089043 5.627939 2.761432 3.488091 34 H 4.813940 2.563484 4.546995 2.460083 2.021201 35 H 8.140081 2.599184 4.554211 6.134335 5.853641 36 H 3.776435 6.126589 2.217386 3.386423 3.658140 37 H 2.427481 9.267096 7.705295 5.243160 5.129187 38 H 4.404767 10.961029 8.844519 7.186477 7.080617 39 H 6.762142 12.963960 10.500010 9.468112 9.353807 40 H 7.178476 11.744751 8.248873 9.080056 9.046610 41 H 4.991981 9.460653 5.975855 6.636864 6.639371 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601788 14.413804 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577395 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363409 2.991039 4.691162 12.132027 16 C 4.560269 3.911295 3.607673 5.631031 12.997699 17 C 5.287340 4.542553 4.603620 6.676119 13.794636 18 C 5.985897 4.766268 5.095836 6.925854 13.779618 19 C 5.956201 4.300384 4.657747 6.205519 12.996929 20 C 5.277265 3.567313 3.633362 5.090814 12.186712 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004701 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012669 1.343980 6.877137 25 C 10.320426 9.368623 8.378145 2.445864 5.401555 26 C 11.311248 10.533160 9.463162 3.728836 4.841880 27 C 12.632732 11.758204 10.733189 4.873960 3.516092 28 C 13.050338 11.949154 11.040068 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231625 3.518079 30 C 10.838357 9.618458 8.778786 2.843845 4.842468 31 C 14.456236 13.302930 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503241 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374656 4.264645 3.729320 5.830942 13.220863 35 H 6.818774 5.660299 6.103003 7.856592 14.463865 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195339 8.898962 7.664337 3.347441 7.724819 38 H 11.152585 10.589502 9.435332 4.086542 5.639627 39 H 13.423653 12.658913 11.586497 5.835935 3.498547 40 H 12.710145 11.288994 10.584239 4.868849 3.501102 41 H 10.255168 8.880161 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778876 11.999211 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427004 4.042465 3.616361 2.579148 1.401527 17 C 4.943976 5.054415 4.761765 3.851978 2.404427 18 C 5.341669 5.808562 5.144367 4.384468 2.812243 19 C 5.166408 5.638762 4.465620 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581084 3.655278 23 C 8.856052 7.184079 5.630649 4.760317 5.902264 24 C 9.063239 7.617457 5.678452 4.816679 5.815368 25 C 10.428731 9.044102 6.999566 6.188548 7.093479 26 C 11.533743 10.009421 8.122207 7.327444 8.305884 27 C 12.802679 11.334556 9.360016 8.589730 9.505056 28 C 13.076451 11.782449 9.622232 8.875556 9.660753 29 C 12.118909 10.980987 8.700765 7.966993 8.645799 30 C 10.774238 9.610007 7.357426 6.590911 7.312683 31 C 14.452292 13.192344 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565650 3.814171 3.852872 2.806077 2.181292 35 H 6.129375 6.765886 6.217730 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686246 37 H 9.677546 7.898173 6.542048 5.707943 6.866742 38 H 11.501781 9.841105 8.166725 7.374744 8.443118 39 H 13.664589 12.114017 10.239126 9.476271 10.435239 40 H 12.512538 11.523832 9.152588 8.458816 9.015587 41 H 10.079273 9.076897 6.726620 5.981330 6.579228 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712846 5.020001 4.303027 3.023205 22 C 4.541887 5.716475 6.141982 5.531512 4.326481 23 C 6.509814 7.708983 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354259 25 C 7.921769 8.925000 9.178735 8.497327 7.470787 26 C 9.045360 10.084818 10.431897 9.819806 8.784994 27 C 10.274686 11.252035 11.508893 10.852204 9.873029 28 C 10.517037 11.393849 11.480846 10.730055 9.831538 29 C 9.573850 10.386796 10.359668 9.538040 8.681085 30 C 8.245314 9.114853 9.155384 8.352700 7.427916 31 C 11.879756 12.709104 12.735172 11.964358 11.117834 32 H 5.087662 5.351757 5.605711 5.500786 5.184516 33 H 4.363740 5.517817 6.418840 6.299400 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927052 2.710289 37 H 7.372284 8.578459 9.258273 8.873686 7.743910 38 H 9.086765 10.193760 10.677995 10.154998 9.078656 39 H 11.153734 12.155254 12.472580 11.858530 10.868324 40 H 9.988824 10.704906 10.538346 9.652467 8.885885 41 H 7.582820 8.384213 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410328 33 H 4.675925 5.288492 6.624127 7.230803 8.677642 34 H 3.900277 4.641935 6.315945 6.646490 8.020034 35 H 6.056510 7.139851 9.260547 8.993845 10.036168 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706200 3.891793 6.106367 5.912716 7.107872 43 H 2.760518 3.459557 5.192559 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025710 13.025326 11.694505 33 H 9.529389 10.882524 11.446178 10.754745 9.384787 34 H 9.029313 10.313627 10.695884 9.865568 8.517187 35 H 11.285650 12.318107 12.237859 11.100069 9.949167 36 H 6.272661 7.347522 7.338257 6.241007 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316890 9.468574 9.579058 8.554582 7.265407 43 H 7.692803 8.943989 9.302251 8.487196 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085435 5.297138 3.913830 0.000000 35 H 13.449763 6.248119 7.400132 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524224 5.861570 37 H 6.614812 10.736785 7.233193 7.071238 10.193291 38 H 4.586666 12.542877 9.258073 8.942313 11.559347 39 H 2.679547 14.679754 11.596350 11.124756 13.283194 40 H 2.681472 13.369777 11.384316 10.380568 11.221577 41 H 4.602936 10.954610 8.963132 7.968213 9.091435 42 H 10.904447 4.601817 3.843737 4.546296 6.153221 43 H 10.678927 5.144807 2.777611 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628501 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491975 10.401370 8.889900 43 H 3.311284 6.023451 7.659225 9.766424 9.016718 41 42 43 41 H 0.000000 42 H 6.527439 0.000000 43 H 6.649717 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098734 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858809790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000050 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3289 381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000535 -0.000000106 -0.000000235 2 9 -0.000000657 0.000001291 0.000000274 3 9 0.000000507 0.000000076 0.000000278 4 8 -0.000000652 0.000000057 -0.000000297 5 1 -0.000000702 0.000000331 -0.000000155 6 7 -0.000000970 -0.000000237 -0.000000499 7 7 -0.000000330 -0.000000232 -0.000000257 8 7 -0.000000489 -0.000000290 -0.000000360 9 7 0.000000236 -0.000000155 0.000000006 10 7 0.000001429 -0.000000448 0.000000434 11 6 -0.000000709 -0.000000171 -0.000000350 12 6 -0.000000879 -0.000000283 -0.000000536 13 6 -0.000000289 -0.000000348 -0.000000275 14 6 -0.000000251 0.000000107 -0.000000125 15 6 -0.000000135 0.000000281 0.000000151 16 6 -0.000000460 0.000000709 0.000000092 17 6 -0.000000402 0.000000972 0.000000224 18 6 -0.000000015 0.000000999 0.000000428 19 6 0.000000261 0.000000721 0.000000412 20 6 0.000000085 0.000000332 0.000000147 21 6 -0.000000000 -0.000000038 -0.000000017 22 6 -0.000000037 -0.000000051 -0.000000011 23 6 -0.000000228 -0.000000163 -0.000000220 24 6 0.000000125 -0.000000197 -0.000000005 25 6 0.000000385 -0.000000241 0.000000072 26 6 0.000000292 -0.000000323 -0.000000026 27 6 0.000000532 -0.000000349 0.000000102 28 6 0.000000931 -0.000000359 0.000000276 29 6 0.000001072 -0.000000276 0.000000349 30 6 0.000000798 -0.000000231 0.000000237 31 6 0.000001240 -0.000000419 0.000000332 32 1 -0.000000655 -0.000000142 -0.000000343 33 1 -0.000001055 -0.000000308 -0.000000580 34 1 -0.000000759 0.000000695 -0.000000008 35 1 0.000000030 0.000001240 0.000000560 36 1 0.000000308 -0.000000053 0.000000106 37 1 -0.000000434 -0.000000201 -0.000000286 38 1 -0.000000022 -0.000000323 -0.000000139 39 1 0.000000460 -0.000000423 0.000000013 40 1 0.000001363 -0.000000267 0.000000473 41 1 0.000000885 -0.000000171 0.000000309 42 1 0.000000059 -0.000000431 -0.000000169 43 1 -0.000000334 -0.000000575 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000486 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 0.000000018 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 21 22 109 DE= 0.00D+00 DEPred=-4.79D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00323 0.00476 0.00557 0.00847 Eigenvalues --- 0.01189 0.01474 0.01514 0.01619 0.01736 Eigenvalues --- 0.01760 0.01816 0.01955 0.02016 0.02018 Eigenvalues --- 0.02025 0.02058 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02142 0.02161 0.02169 0.02253 Eigenvalues --- 0.02298 0.02324 0.02408 0.02431 0.02448 Eigenvalues --- 0.02540 0.04097 0.04708 0.04850 0.05480 Eigenvalues --- 0.05770 0.06445 0.06456 0.07258 0.07557 Eigenvalues --- 0.07910 0.08216 0.09460 0.12362 0.12843 Eigenvalues --- 0.14629 0.15482 0.15782 0.15910 0.15987 Eigenvalues --- 0.15997 0.16006 0.16007 0.16028 0.16116 Eigenvalues --- 0.16261 0.17457 0.19277 0.19865 0.21998 Eigenvalues --- 0.22737 0.22921 0.22960 0.23320 0.23829 Eigenvalues --- 0.23977 0.24136 0.24363 0.24567 0.24940 Eigenvalues --- 0.25088 0.25125 0.25340 0.25749 0.26096 Eigenvalues --- 0.26796 0.28556 0.31316 0.33197 0.33943 Eigenvalues --- 0.34448 0.34704 0.35023 0.35146 0.35292 Eigenvalues --- 0.35389 0.35436 0.35497 0.35581 0.35718 Eigenvalues --- 0.35917 0.36000 0.36317 0.36864 0.38981 Eigenvalues --- 0.39494 0.39904 0.40574 0.41212 0.41920 Eigenvalues --- 0.42543 0.42729 0.44291 0.44777 0.44988 Eigenvalues --- 0.45107 0.45957 0.46139 0.46229 0.48041 Eigenvalues --- 0.48242 0.49867 0.50577 0.50649 0.51186 Eigenvalues --- 0.52473 0.53278 0.53764 0.55061 0.55460 Eigenvalues --- 0.58813 0.65565 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.46623702D-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: 0.41194 0.58806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002122 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58908 0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 -0.00000 0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 -0.00000 0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 -0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 -0.00000 0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-6.728566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178103 5.331332 7.730133 2 9 0 -0.352822 7.444800 1.377607 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678586 5.922072 5.014923 5 1 0 1.729873 5.728164 4.974034 6 7 0 5.251784 6.053657 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058489 9.158446 15.995532 11 6 0 5.252196 7.403795 1.456855 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383981 7.547945 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414304 9.532611 2.229124 19 6 0 1.242979 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175585 7.115837 7.593916 23 6 0 1.757067 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080263 6.424619 12.164966 27 6 0 0.738716 6.893831 13.426702 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770127 9.173889 12.576463 30 6 0 1.111116 8.694465 11.319397 31 6 0 0.228225 8.761944 14.939583 32 1 0 5.478913 7.860730 0.503272 33 1 0 4.821116 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136364 35 1 0 -0.281967 10.036601 1.560095 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614397 4.611564 9.978873 38 1 0 1.200912 5.356513 12.025065 39 1 0 0.594939 6.199628 14.246745 40 1 0 0.648807 10.238582 12.741188 41 1 0 1.257402 9.383459 10.496439 42 1 0 4.635619 8.596726 4.966889 43 1 0 4.951812 6.938773 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479215 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720970 11.618801 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910992 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998012 23 C 1.696432 8.490219 6.637305 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929849 8.457950 7.343725 7.253726 27 C 6.079814 12.110975 9.474138 8.687085 8.590039 28 C 6.791823 12.325315 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638170 10.574953 10.609808 10.524777 32 H 8.337909 5.911564 5.522703 5.652895 6.212154 33 H 4.987844 6.089048 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267089 7.705295 5.243160 5.129185 38 H 4.404768 10.960994 8.844522 7.186478 7.080605 39 H 6.762143 12.963927 10.500012 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046616 41 H 4.991981 9.460672 5.975848 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132022 16 C 4.560272 3.911295 3.607674 5.631026 12.997692 17 C 5.287344 4.542553 4.603621 6.676113 13.794625 18 C 5.985901 4.766270 5.095838 6.925848 13.779605 19 C 5.956205 4.300385 4.657749 6.205515 12.996919 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769890 5.874359 4.859112 1.345923 8.930313 23 C 8.482186 8.004704 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533170 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733199 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220856 35 H 6.818779 5.660301 6.103006 7.856586 14.463850 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152601 10.589519 9.435351 4.086544 5.639627 39 H 13.423666 12.658926 11.586512 5.835936 3.498547 40 H 12.710136 11.288984 10.584228 4.868848 3.501103 41 H 10.255157 8.880148 8.145747 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630653 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122220 7.327446 8.305876 27 C 12.802688 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782451 9.622236 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501797 9.841123 8.166745 7.374748 8.443108 39 H 13.664602 12.114031 10.239142 9.476273 10.435230 40 H 12.512529 11.523823 9.152577 8.458813 9.015588 41 H 10.079262 9.076885 6.726604 5.981326 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708978 8.311273 7.857961 6.714190 24 C 6.612400 7.703791 8.076884 7.457411 6.354257 25 C 7.921763 8.924992 9.178727 8.497320 7.470783 26 C 9.045346 10.084798 10.431877 9.819792 8.784987 27 C 10.274672 11.252016 11.508873 10.852190 9.873021 28 C 10.517030 11.393839 11.480835 10.730046 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245317 9.114856 9.155386 8.352700 7.427915 31 C 11.879749 12.709093 12.735161 11.964348 11.117828 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873683 7.743908 38 H 9.086745 10.193732 10.677969 10.154980 9.078647 39 H 11.153715 12.155228 12.472554 11.858513 10.868314 40 H 9.988830 10.704915 10.538352 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288493 6.624130 7.230805 8.677645 34 H 3.900275 4.641933 6.315941 6.646484 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036157 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107877 43 H 2.760519 3.459560 5.192564 5.362187 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546141 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754741 9.384782 34 H 9.029299 10.313613 10.695877 9.865570 8.517191 35 H 11.285626 12.318083 12.237846 11.100069 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316905 9.468587 9.579062 8.554575 7.265399 43 H 7.692822 8.944005 9.302256 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085428 5.297137 3.913835 0.000000 35 H 13.449749 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736786 7.233194 7.071233 10.193284 38 H 4.586665 12.542891 9.258091 8.942291 11.559315 39 H 2.679547 14.679766 11.596364 11.124736 13.283163 40 H 2.681472 13.369768 11.384308 10.380575 11.221585 41 H 4.602936 10.954599 8.963120 7.968224 9.091451 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491999 10.401389 8.889886 43 H 3.311284 6.023455 7.659256 9.766448 9.016703 41 42 43 41 H 0.000000 42 H 6.527420 0.000000 43 H 6.649695 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859119905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2905 2756. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 3 cycles NFock= 3 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 -0.000000506 -0.000000118 -0.000000241 2 9 -0.000000662 0.000001290 0.000000270 3 9 0.000000427 0.000000034 0.000000201 4 8 -0.000000640 0.000000067 -0.000000251 5 1 -0.000000713 0.000000343 -0.000000162 6 7 -0.000001001 -0.000000202 -0.000000512 7 7 -0.000000348 -0.000000215 -0.000000267 8 7 -0.000000499 -0.000000296 -0.000000333 9 7 0.000000221 -0.000000151 0.000000142 10 7 0.000001452 -0.000000469 0.000000383 11 6 -0.000000664 -0.000000204 -0.000000369 12 6 -0.000000876 -0.000000290 -0.000000518 13 6 -0.000000239 -0.000000336 -0.000000262 14 6 -0.000000269 -0.000000025 -0.000000149 15 6 -0.000000171 0.000000394 0.000000093 16 6 -0.000000490 0.000000659 0.000000068 17 6 -0.000000394 0.000000981 0.000000252 18 6 -0.000000012 0.000001012 0.000000423 19 6 0.000000268 0.000000633 0.000000417 20 6 0.000000183 0.000000431 0.000000237 21 6 0.000000022 -0.000000022 -0.000000017 22 6 -0.000000054 -0.000000110 -0.000000033 23 6 -0.000000279 -0.000000118 -0.000000175 24 6 0.000000132 -0.000000202 -0.000000040 25 6 0.000000404 -0.000000256 0.000000059 26 6 0.000000311 -0.000000292 -0.000000092 27 6 0.000000583 -0.000000522 0.000000044 28 6 0.000000961 -0.000000373 0.000000185 29 6 0.000001076 -0.000000190 0.000000211 30 6 0.000000797 -0.000000290 0.000000210 31 6 0.000001143 -0.000000305 0.000000622 32 1 -0.000000653 -0.000000140 -0.000000340 33 1 -0.000001054 -0.000000309 -0.000000589 34 1 -0.000000756 0.000000693 -0.000000025 35 1 0.000000036 0.000001250 0.000000550 36 1 0.000000310 -0.000000026 0.000000113 37 1 -0.000000430 -0.000000177 -0.000000302 38 1 0.000000004 -0.000000309 -0.000000128 39 1 0.000000474 -0.000000426 0.000000057 40 1 0.000001332 -0.000000244 0.000000492 41 1 0.000000857 -0.000000171 0.000000319 42 1 0.000000043 -0.000000417 -0.000000162 43 1 -0.000000325 -0.000000582 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000486 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 0.000000030 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 21 22 110 DE= 3.91D-11 DEPred=-6.73D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00290 0.00478 0.00561 0.00844 Eigenvalues --- 0.01186 0.01475 0.01517 0.01616 0.01736 Eigenvalues --- 0.01760 0.01818 0.01954 0.02014 0.02018 Eigenvalues --- 0.02024 0.02056 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02146 0.02161 0.02169 0.02251 Eigenvalues --- 0.02318 0.02336 0.02408 0.02431 0.02448 Eigenvalues --- 0.02544 0.04091 0.04706 0.04852 0.05478 Eigenvalues --- 0.05775 0.06475 0.06506 0.07189 0.07519 Eigenvalues --- 0.07883 0.08216 0.09460 0.12274 0.12782 Eigenvalues --- 0.14503 0.15491 0.15779 0.15908 0.15987 Eigenvalues --- 0.15998 0.16006 0.16008 0.16026 0.16115 Eigenvalues --- 0.16255 0.17445 0.19122 0.19920 0.21998 Eigenvalues --- 0.22734 0.22914 0.22961 0.23310 0.23827 Eigenvalues --- 0.23975 0.24137 0.24356 0.24570 0.24935 Eigenvalues --- 0.25092 0.25126 0.25313 0.25750 0.26102 Eigenvalues --- 0.26776 0.28565 0.31313 0.33194 0.33978 Eigenvalues --- 0.34444 0.34679 0.35022 0.35125 0.35288 Eigenvalues --- 0.35389 0.35436 0.35487 0.35578 0.35704 Eigenvalues --- 0.35918 0.36006 0.36290 0.36788 0.38996 Eigenvalues --- 0.39489 0.39873 0.40487 0.41297 0.41917 Eigenvalues --- 0.42566 0.42584 0.44296 0.44769 0.44980 Eigenvalues --- 0.45097 0.45950 0.46139 0.46231 0.48034 Eigenvalues --- 0.48201 0.49851 0.50551 0.50656 0.51076 Eigenvalues --- 0.52439 0.53179 0.53758 0.55048 0.55457 Eigenvalues --- 0.58808 0.65609 1.25797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.14831306D-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: 0.45427 0.54573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 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 3.38204 0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 0.00000 2.56292 R4 2.61357 -0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 -0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 -0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 -0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 -0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 0.00000 2.04700 A1 1.55053 -0.00000 -0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 -0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 -0.00000 0.00000 -0.00000 1.96413 A9 2.01121 0.00000 -0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 0.00000 -0.00000 1.92771 A13 2.21410 0.00000 -0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 -0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.191572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730131 2 9 0 -0.352819 7.444809 1.377602 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974032 6 7 0 5.251783 6.053651 1.657574 7 7 0 4.960975 8.133027 2.522920 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158443 15.995535 11 6 0 5.252198 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426774 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229121 19 6 0 1.242986 10.213572 3.107055 20 6 0 2.014236 9.506330 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080284 6.424621 12.164971 27 6 0 0.738739 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770107 9.173887 12.576459 30 6 0 1.111096 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860723 0.503275 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281958 10.036610 1.560091 36 1 0 2.512607 8.915724 6.589206 37 1 0 1.614390 4.611565 9.978871 38 1 0 1.200951 5.356516 12.025074 39 1 0 0.594978 6.199629 14.246754 40 1 0 0.648772 10.238579 12.741182 41 1 0 1.257366 9.383457 10.496431 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951807 6.938768 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848581 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766964 4.229280 4.274543 10 N 9.379017 14.720976 11.618803 11.770279 11.680690 11 C 7.286916 5.605727 4.940635 4.634524 5.252147 12 C 5.562142 5.710925 5.041782 3.065600 3.802653 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398301 24 C 2.575641 8.621224 6.095162 4.931405 4.900140 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697688 10.929863 8.457949 7.343725 7.253730 27 C 6.079814 12.110988 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119340 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063250 7.031741 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212154 33 H 4.987841 6.089048 5.627941 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129186 38 H 4.404767 10.961014 8.844520 7.186478 7.080611 39 H 6.762143 12.963945 10.500011 9.468113 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046612 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933324 6.252552 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413806 13.556485 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991040 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794630 18 C 5.985902 4.766270 5.095838 6.925851 13.779612 19 C 5.956206 4.300386 4.657750 6.205517 12.996924 20 C 5.277268 3.567315 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791439 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463167 3.728837 4.841880 27 C 12.632734 11.758209 10.733193 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596655 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838354 9.618457 8.778783 2.843844 4.842468 31 C 14.456236 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264644 3.729321 5.830940 13.220860 35 H 6.818780 5.660301 6.103006 7.856589 14.463857 36 H 6.325784 4.810593 4.210313 2.560215 9.754406 37 H 9.195337 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589510 9.435340 4.086543 5.639627 39 H 13.423658 12.658919 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868848 3.501103 41 H 10.255163 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902263 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428732 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122213 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980984 8.700762 7.966992 8.645798 30 C 10.774236 9.610004 7.357423 6.590910 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501788 9.841112 8.166734 7.374746 8.443114 39 H 13.664595 12.114022 10.239133 9.476272 10.435235 40 H 12.512535 11.523828 9.152583 8.458814 9.015587 41 H 10.079269 9.076891 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045354 10.084809 10.431888 9.819800 8.784991 27 C 10.274680 11.252026 11.508884 10.852197 9.873026 28 C 10.517034 11.393844 11.480841 10.730050 9.831535 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087662 5.351758 5.605714 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258271 8.873685 7.743909 38 H 9.086756 10.193748 10.677983 10.154990 9.078652 39 H 11.153725 12.155242 12.472569 11.858522 10.868319 40 H 9.988826 10.704909 10.538348 9.652467 8.885884 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675925 5.288492 6.624126 7.230802 8.677642 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546136 13.799250 14.025712 13.025325 11.694503 33 H 9.529391 10.882526 11.446178 10.754742 9.384784 34 H 9.029307 10.313621 10.695880 9.865568 8.517188 35 H 11.285639 12.318096 12.237853 11.100068 9.949168 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468581 9.579061 8.554580 7.265404 43 H 7.692811 8.943995 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297137 3.913835 0.000000 35 H 13.449756 6.248123 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524223 5.861569 37 H 6.614814 10.736784 7.233191 7.071236 10.193288 38 H 4.586666 12.542883 9.258079 8.942303 11.559333 39 H 2.679547 14.679759 11.596354 11.124747 13.283180 40 H 2.681472 13.369774 11.384311 10.380570 11.221579 41 H 4.602936 10.954606 8.963126 7.968217 9.091442 42 H 10.904450 4.601817 3.843737 4.546295 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491986 10.401379 8.889895 43 H 3.311284 6.023452 7.659238 9.766434 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649706 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858497912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000017 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000496 -0.000000084 -0.000000259 2 9 -0.000000660 0.000001292 0.000000272 3 9 0.000000461 0.000000062 0.000000228 4 8 -0.000000650 0.000000089 -0.000000245 5 1 -0.000000712 0.000000328 -0.000000164 6 7 -0.000000995 -0.000000212 -0.000000540 7 7 -0.000000358 -0.000000249 -0.000000240 8 7 -0.000000494 -0.000000278 -0.000000340 9 7 0.000000256 -0.000000118 0.000000007 10 7 0.000001441 -0.000000452 0.000000430 11 6 -0.000000664 -0.000000192 -0.000000376 12 6 -0.000000881 -0.000000264 -0.000000485 13 6 -0.000000247 -0.000000356 -0.000000259 14 6 -0.000000269 0.000000043 -0.000000099 15 6 -0.000000188 0.000000336 0.000000079 16 6 -0.000000468 0.000000702 0.000000091 17 6 -0.000000375 0.000001004 0.000000270 18 6 -0.000000024 0.000000967 0.000000420 19 6 0.000000240 0.000000696 0.000000380 20 6 0.000000160 0.000000342 0.000000226 21 6 0.000000012 -0.000000046 -0.000000005 22 6 -0.000000045 -0.000000076 -0.000000063 23 6 -0.000000273 -0.000000194 -0.000000199 24 6 0.000000118 -0.000000184 -0.000000031 25 6 0.000000403 -0.000000239 0.000000081 26 6 0.000000282 -0.000000315 0.000000022 27 6 0.000000547 -0.000000321 0.000000092 28 6 0.000000941 -0.000000358 0.000000259 29 6 0.000001050 -0.000000305 0.000000377 30 6 0.000000785 -0.000000203 0.000000257 31 6 0.000001231 -0.000000425 0.000000298 32 1 -0.000000654 -0.000000140 -0.000000346 33 1 -0.000001051 -0.000000314 -0.000000590 34 1 -0.000000757 0.000000700 -0.000000028 35 1 0.000000041 0.000001250 0.000000560 36 1 0.000000311 -0.000000066 0.000000112 37 1 -0.000000434 -0.000000217 -0.000000266 38 1 -0.000000012 -0.000000340 -0.000000152 39 1 0.000000461 -0.000000420 0.000000008 40 1 0.000001363 -0.000000273 0.000000470 41 1 0.000000884 -0.000000169 0.000000304 42 1 0.000000045 -0.000000431 -0.000000165 43 1 -0.000000326 -0.000000572 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 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 21 22 111 DE= -4.05D-11 DEPred=-5.19D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00058 0.00319 0.00480 0.00556 0.00842 Eigenvalues --- 0.01184 0.01473 0.01517 0.01618 0.01736 Eigenvalues --- 0.01760 0.01817 0.01955 0.02016 0.02018 Eigenvalues --- 0.02025 0.02064 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02141 0.02161 0.02169 0.02254 Eigenvalues --- 0.02296 0.02324 0.02407 0.02429 0.02446 Eigenvalues --- 0.02542 0.04091 0.04725 0.04855 0.05482 Eigenvalues --- 0.05758 0.06427 0.06596 0.07257 0.07573 Eigenvalues --- 0.07898 0.08217 0.09457 0.12359 0.12871 Eigenvalues --- 0.14580 0.15457 0.15776 0.15910 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16026 0.16117 Eigenvalues --- 0.16254 0.17440 0.19260 0.19841 0.22001 Eigenvalues --- 0.22729 0.22932 0.22974 0.23302 0.23827 Eigenvalues --- 0.23976 0.24140 0.24346 0.24569 0.24938 Eigenvalues --- 0.25092 0.25125 0.25329 0.25748 0.26075 Eigenvalues --- 0.26797 0.28562 0.31308 0.33190 0.34163 Eigenvalues --- 0.34449 0.34710 0.35021 0.35140 0.35288 Eigenvalues --- 0.35389 0.35436 0.35497 0.35577 0.35711 Eigenvalues --- 0.35914 0.36019 0.36277 0.36849 0.39085 Eigenvalues --- 0.39517 0.39852 0.40573 0.41234 0.41919 Eigenvalues --- 0.42532 0.42672 0.44306 0.44805 0.44986 Eigenvalues --- 0.45090 0.45960 0.46134 0.46229 0.48072 Eigenvalues --- 0.48236 0.50014 0.50593 0.50669 0.51059 Eigenvalues --- 0.52439 0.53275 0.53751 0.55068 0.55466 Eigenvalues --- 0.58829 0.65780 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.75934298D-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: 0.71850 0.28150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000342 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 3.38204 -0.00000 -0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 -0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 -0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 -0.00000 0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 -0.00000 -0.00000 0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 -0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 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1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 -0.00000 -0.00000 0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 -0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 -0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 -0.00000 0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 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0.00000 0.00000 0.06090 D59 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 -0.00000 0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 -0.00000 0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 -0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 -0.00000 0.00000 -0.00000 3.05131 D69 3.06698 0.00000 -0.00000 0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 -0.00000 0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 -0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 -0.00000 0.00000 0.01317 D75 0.00444 0.00000 -0.00000 0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 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0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.154456D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331333 7.730132 2 9 0 -0.352819 7.444806 1.377603 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678582 5.922073 5.014922 5 1 0 1.729868 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657573 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759208 7.181678 3.479124 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058486 9.158444 15.995534 11 6 0 5.252198 7.403791 1.456857 12 6 0 4.934361 5.954314 2.939272 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426773 8.133843 2.247570 18 6 0 0.414309 9.532616 2.229122 19 6 0 1.242984 10.213570 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175582 7.115837 7.593915 23 6 0 1.757063 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080278 6.424620 12.164969 27 6 0 0.738732 6.893831 13.426706 28 6 0 0.581026 8.273688 13.639511 29 6 0 0.770113 9.173887 12.576461 30 6 0 1.111101 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478917 7.860725 0.503274 33 1 0 4.821111 5.044696 3.509837 34 1 0 1.144093 6.332389 3.136361 35 1 0 -0.281960 10.036607 1.560092 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614392 4.611565 9.978872 38 1 0 1.200940 5.356515 12.025071 39 1 0 0.594967 6.199629 14.246751 40 1 0 0.648782 10.238580 12.741183 41 1 0 1.257376 9.383458 10.496433 42 1 0 4.635619 8.596724 4.966891 43 1 0 4.951809 6.938769 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274543 10 N 9.379017 14.720975 11.618802 11.770279 11.680689 11 C 7.286916 5.605727 4.940635 4.634524 5.252147 12 C 5.562142 5.710924 5.041782 3.065600 3.802653 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935470 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490222 6.637305 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852699 7.098531 6.394726 6.340078 26 C 4.697688 10.929859 8.457949 7.343725 7.253729 27 C 6.079814 12.110985 9.474138 8.687085 8.590041 28 C 6.791823 12.325319 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401847 30 C 5.033084 10.126397 6.915317 7.063250 7.031742 31 C 8.218716 13.638175 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212154 33 H 4.987842 6.089048 5.627940 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267092 7.705294 5.243160 5.129186 38 H 4.404768 10.961009 8.844521 7.186478 7.080610 39 H 6.762143 12.963940 10.500011 9.468113 9.353801 40 H 7.178476 11.744758 8.248869 9.080057 9.046613 41 H 4.991981 9.460664 5.975851 6.636865 6.639376 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132024 16 C 4.560271 3.911295 3.607674 5.631028 12.997695 17 C 5.287344 4.542553 4.603621 6.676115 13.794629 18 C 5.985901 4.766270 5.095838 6.925850 13.779610 19 C 5.956205 4.300386 4.657749 6.205517 12.996923 20 C 5.277268 3.567314 3.633363 5.090813 12.186708 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320426 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533166 9.463169 3.728837 4.841880 27 C 12.632736 11.758210 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040070 5.079094 2.596655 29 C 12.208330 10.941681 10.131303 4.231625 3.518079 30 C 10.838353 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856588 14.463855 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898963 7.664337 3.347441 7.724821 38 H 11.152594 10.589512 9.435343 4.086543 5.639627 39 H 13.423660 12.658921 11.586506 5.835936 3.498547 40 H 12.710140 11.288988 10.584233 4.868848 3.501103 41 H 10.255162 8.880154 8.145752 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761765 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533749 10.009427 8.122215 7.327446 8.305879 27 C 12.802684 11.334561 9.360023 8.589731 9.505051 28 C 13.076453 11.782450 9.622234 8.875556 9.660750 29 C 12.118907 10.980984 8.700761 7.966992 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312683 31 C 14.452294 13.192345 10.997144 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501790 9.841115 8.166737 7.374746 8.443112 39 H 13.664597 12.114025 10.239135 9.476272 10.435234 40 H 12.512533 11.523826 9.152582 8.458814 9.015587 41 H 10.079267 9.076890 6.726610 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716473 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857962 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921765 8.924995 9.178730 8.497323 7.470785 26 C 9.045352 10.084806 10.431885 9.819798 8.784990 27 C 10.274678 11.252023 11.508881 10.852195 9.873024 28 C 10.517033 11.393843 11.480839 10.730049 9.831535 29 C 9.573851 10.386797 10.359667 9.538039 8.681084 30 C 8.245315 9.114855 9.155385 8.352699 7.427915 31 C 11.879752 12.709097 12.735165 11.964352 11.117831 32 H 5.087662 5.351758 5.605714 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258270 8.873684 7.743909 38 H 9.086753 10.193744 10.677979 10.154987 9.078651 39 H 11.153722 12.155238 12.472565 11.858520 10.868318 40 H 9.988827 10.704911 10.538349 9.652468 8.885885 41 H 7.582827 8.384222 8.311525 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410330 33 H 4.675925 5.288492 6.624127 7.230803 8.677643 34 H 3.900276 4.641934 6.315943 6.646486 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036161 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912719 7.107875 43 H 2.760518 3.459558 5.192561 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546137 13.799251 14.025712 13.025324 11.694502 33 H 9.529394 10.882528 11.446179 10.754742 9.384784 34 H 9.029305 10.313619 10.695879 9.865569 8.517189 35 H 11.285636 12.318092 12.237851 11.100069 9.949168 36 H 6.272662 7.347523 7.338256 6.241005 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316900 9.468582 9.579061 8.554578 7.265403 43 H 7.692814 8.943998 9.302253 8.487191 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085430 5.297137 3.913834 0.000000 35 H 13.449754 6.248122 7.400136 4.270771 0.000000 36 H 8.658572 6.852050 5.458623 4.524223 5.861568 37 H 6.614814 10.736785 7.233192 7.071235 10.193287 38 H 4.586665 12.542885 9.258083 8.942300 11.559328 39 H 2.679547 14.679761 11.596357 11.124744 13.283175 40 H 2.681472 13.369773 11.384310 10.380572 11.221581 41 H 4.602936 10.954604 8.963124 7.968219 9.091445 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491990 10.401382 8.889892 43 H 3.311284 6.023453 7.659243 9.766438 9.016708 41 42 43 41 H 0.000000 42 H 6.527428 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858676357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2758 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2586 1338. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000467 -0.000000106 -0.000000390 2 9 -0.000000630 0.000001329 0.000000317 3 9 0.000000493 0.000000070 0.000000242 4 8 -0.000000616 0.000000099 -0.000000251 5 1 -0.000000749 0.000000318 -0.000000159 6 7 -0.000000985 -0.000000221 -0.000000572 7 7 -0.000000367 -0.000000286 -0.000000207 8 7 -0.000000486 -0.000000250 -0.000000370 9 7 0.000000255 0.000000038 -0.000000036 10 7 0.000001445 -0.000000459 0.000000411 11 6 -0.000000664 -0.000000174 -0.000000374 12 6 -0.000000891 -0.000000239 -0.000000449 13 6 -0.000000255 -0.000000373 -0.000000299 14 6 -0.000000210 0.000000065 -0.000000172 15 6 -0.000000252 0.000000393 0.000000018 16 6 -0.000000495 0.000000702 0.000000070 17 6 -0.000000321 0.000001155 0.000000288 18 6 0.000000134 0.000001219 0.000000585 19 6 0.000000157 -0.000000039 0.000000305 20 6 0.000000006 0.000000612 0.000000086 21 6 0.000000044 -0.000000026 -0.000000107 22 6 -0.000000067 -0.000000143 -0.000000005 23 6 -0.000000288 -0.000000258 -0.000000111 24 6 0.000000112 -0.000000246 0.000000065 25 6 0.000000393 -0.000000216 0.000000091 26 6 0.000000272 -0.000000348 0.000000082 27 6 0.000000549 -0.000000311 0.000000103 28 6 0.000000945 -0.000000372 0.000000248 29 6 0.000001044 -0.000000303 0.000000391 30 6 0.000000781 -0.000000159 0.000000247 31 6 0.000001218 -0.000000405 0.000000346 32 1 -0.000000653 -0.000000143 -0.000000348 33 1 -0.000001051 -0.000000327 -0.000000587 34 1 -0.000000753 0.000000699 -0.000000022 35 1 0.000000070 0.000001204 0.000000600 36 1 0.000000308 -0.000000008 0.000000125 37 1 -0.000000449 -0.000000273 -0.000000227 38 1 0.000000002 -0.000000359 -0.000000162 39 1 0.000000471 -0.000000423 0.000000009 40 1 0.000001354 -0.000000265 0.000000466 41 1 0.000000879 -0.000000165 0.000000284 42 1 0.000000043 -0.000000425 -0.000000157 43 1 -0.000000322 -0.000000581 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000057 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 21 22 112 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00301 0.00478 0.00560 0.00846 Eigenvalues --- 0.01189 0.01475 0.01517 0.01617 0.01736 Eigenvalues --- 0.01760 0.01816 0.01955 0.02016 0.02019 Eigenvalues --- 0.02028 0.02060 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02252 Eigenvalues --- 0.02312 0.02328 0.02407 0.02429 0.02446 Eigenvalues --- 0.02543 0.04105 0.04715 0.04852 0.05484 Eigenvalues --- 0.05768 0.06472 0.06549 0.07271 0.07580 Eigenvalues --- 0.07882 0.08216 0.09459 0.12202 0.12776 Eigenvalues --- 0.14618 0.15511 0.15780 0.15907 0.15988 Eigenvalues --- 0.15998 0.16006 0.16007 0.16026 0.16116 Eigenvalues --- 0.16256 0.17436 0.19292 0.19947 0.22000 Eigenvalues --- 0.22728 0.22894 0.22964 0.23296 0.23833 Eigenvalues --- 0.23969 0.24140 0.24347 0.24571 0.24938 Eigenvalues --- 0.25092 0.25125 0.25332 0.25749 0.26089 Eigenvalues --- 0.26793 0.28548 0.31331 0.33205 0.34141 Eigenvalues --- 0.34453 0.34689 0.35022 0.35155 0.35286 Eigenvalues --- 0.35389 0.35436 0.35501 0.35578 0.35714 Eigenvalues --- 0.35909 0.36014 0.36286 0.36836 0.39090 Eigenvalues --- 0.39548 0.39841 0.40533 0.41217 0.41915 Eigenvalues --- 0.42507 0.42574 0.44301 0.44817 0.44974 Eigenvalues --- 0.45089 0.45944 0.46130 0.46232 0.48091 Eigenvalues --- 0.48657 0.50003 0.50557 0.50652 0.51050 Eigenvalues --- 0.52420 0.53242 0.53740 0.55218 0.55451 Eigenvalues --- 0.58838 0.65787 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.96733334D-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= 6.34224320D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 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2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00912 D45 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0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09443 0.00000 0.00000 0.00002 0.00002 -3.09441 D80 0.04737 0.00000 0.00000 0.00002 0.00002 0.04739 D81 0.05653 0.00000 0.00000 0.00002 0.00002 0.05654 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.625412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331332 7.730131 2 9 0 -0.352817 7.444814 1.377600 3 9 0 2.907630 10.175719 4.807866 4 8 0 2.678577 5.922073 5.014921 5 1 0 1.729863 5.728168 4.974032 6 7 0 5.251781 6.053650 1.657573 7 7 0 4.960976 8.133025 2.522922 8 7 0 4.759207 7.181675 3.479125 9 7 0 1.858165 7.717755 8.755143 10 7 0 -0.058484 9.158444 15.995535 11 6 0 5.252199 7.403789 1.456859 12 6 0 4.934358 5.954311 2.939272 13 6 0 4.383979 7.547938 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980877 8.110985 4.082102 16 6 0 1.171941 7.413934 3.174347 17 6 0 0.426776 8.133849 2.247568 18 6 0 0.414315 9.532622 2.229120 19 6 0 1.242991 10.213572 3.107054 20 6 0 2.014240 9.506331 3.991424 21 6 0 2.512148 7.838986 6.463632 22 6 0 2.175579 7.115836 7.593915 23 6 0 1.757058 5.490075 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080296 6.424621 12.164974 27 6 0 0.738751 6.893832 13.426712 28 6 0 0.581027 8.273688 13.639512 29 6 0 0.770096 9.173886 12.576457 30 6 0 1.111084 8.694462 11.319390 31 6 0 0.228228 8.761943 14.939586 32 1 0 5.478920 7.860723 0.503276 33 1 0 4.821105 5.044692 3.509835 34 1 0 1.144091 6.332393 3.136359 35 1 0 -0.281953 10.036615 1.560090 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614384 4.611564 9.978871 38 1 0 1.200973 5.356517 12.025080 39 1 0 0.595000 6.199631 14.246760 40 1 0 0.648751 10.238577 12.741177 41 1 0 1.257344 9.383455 10.496426 42 1 0 4.635620 8.596719 4.966893 43 1 0 4.951806 6.938763 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704379 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781457 5.693052 4.232077 4.848582 7 N 6.535209 5.479215 3.689146 4.038282 4.715016 8 N 5.306314 5.533393 3.762737 2.876506 3.677547 9 N 2.616872 7.706561 4.766965 4.229280 4.274543 10 N 9.379017 14.720978 11.618804 11.770280 11.680689 11 C 7.286917 5.605727 4.940633 4.634525 5.252149 12 C 5.562143 5.710923 5.041781 3.065601 3.802654 13 C 4.264620 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935470 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376706 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356237 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633681 2.380172 4.910991 4.882776 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891070 2.408531 2.699340 22 C 1.789698 6.718898 4.202481 2.886051 2.998011 23 C 1.696432 8.490225 6.637306 4.468329 4.398301 24 C 2.575641 8.621225 6.095164 4.931406 4.900140 25 C 4.010474 9.852702 7.098533 6.394726 6.340078 26 C 4.697688 10.929869 8.457950 7.343726 7.253732 27 C 6.079814 12.110994 9.474139 8.687086 8.590044 28 C 6.791823 12.325322 9.328921 9.182231 9.104396 29 C 6.343071 11.387055 8.119342 8.449462 8.401844 30 C 5.033084 10.126392 6.915319 7.063251 7.031739 31 C 8.218716 13.638178 10.574956 10.609808 10.524778 32 H 8.337908 5.911564 5.522702 5.652896 6.212156 33 H 4.987843 6.089046 5.627940 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554211 6.134334 5.853642 36 H 3.776436 6.126588 2.217387 3.386423 3.658140 37 H 2.427481 9.267095 7.705296 5.243161 5.129186 38 H 4.404768 10.961025 8.844521 7.186480 7.080616 39 H 6.762143 12.963954 10.500012 9.468114 9.353805 40 H 7.178476 11.744749 8.248872 9.080057 9.046609 41 H 4.991980 9.460652 5.975855 6.636864 6.639370 42 H 4.933323 6.252553 2.346164 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561774 3.363409 2.991039 4.691162 12.132026 16 C 4.560271 3.911295 3.607673 5.631029 12.997697 17 C 5.287343 4.542553 4.603621 6.676117 13.794632 18 C 5.985900 4.766269 5.095837 6.925852 13.779613 19 C 5.956202 4.300384 4.657748 6.205518 12.996926 20 C 5.277266 3.567313 3.633362 5.090814 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312074 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445864 5.401555 26 C 11.311251 10.533162 9.463165 3.728837 4.841880 27 C 12.632734 11.758206 10.733191 4.873960 3.516092 28 C 13.050340 11.949155 11.040069 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231625 3.518079 30 C 10.838357 9.618458 8.778786 2.843844 4.842468 31 C 14.456237 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374657 4.264645 3.729321 5.830940 13.220861 35 H 6.818777 5.660300 6.103005 7.856590 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195340 8.898963 7.664338 3.347441 7.724820 38 H 11.152589 10.589506 9.435336 4.086543 5.639627 39 H 13.423656 12.658916 11.586500 5.835936 3.498547 40 H 12.710144 11.288993 10.584238 4.868849 3.501102 41 H 10.255167 8.880160 8.145759 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943977 5.054417 4.761765 3.851978 2.404427 18 C 5.341670 5.808564 5.144367 4.384468 2.812243 19 C 5.166408 5.638763 4.465620 3.875123 2.432297 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534050 3.563715 2.581085 3.655278 23 C 8.856052 7.184080 5.630651 4.760318 5.902265 24 C 9.063240 7.617458 5.678453 4.816679 5.815368 25 C 10.428732 9.044103 6.999567 6.188549 7.093479 26 C 11.533746 10.009424 8.122210 7.327446 8.305883 27 C 12.802681 11.334558 9.360019 8.589731 9.505055 28 C 13.076452 11.782450 9.622234 8.875556 9.660752 29 C 12.118909 10.980987 8.700765 7.966992 8.645797 30 C 10.774238 9.610007 7.357426 6.590911 7.312682 31 C 14.452294 13.192346 10.997143 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565650 3.814173 3.852872 2.806077 2.181292 35 H 6.129377 6.765889 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909609 2.196711 2.686245 37 H 9.677547 7.898174 6.542049 5.707944 6.866742 38 H 11.501785 9.841109 8.166729 7.374746 8.443118 39 H 13.664592 12.114021 10.239129 9.476272 10.435238 40 H 12.512537 11.523832 9.152588 8.458815 9.015585 41 H 10.079272 9.076896 6.726618 5.981329 6.579227 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801348 2.393778 1.386061 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303026 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311278 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470787 26 C 9.045359 10.084815 10.431893 9.819803 8.784994 27 C 10.274684 11.252031 11.508889 10.852201 9.873028 28 C 10.517035 11.393846 11.480843 10.730052 9.831537 29 C 9.573849 10.386794 10.359665 9.538038 8.681084 30 C 8.245313 9.114851 9.155382 8.352698 7.427915 31 C 11.879754 12.709100 12.735168 11.964354 11.117833 32 H 5.087662 5.351757 5.605712 5.500786 5.184516 33 H 4.363743 5.517820 6.418843 6.299401 5.293075 34 H 1.082566 2.133011 3.405455 3.882550 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743911 38 H 9.086763 10.193757 10.677992 10.154995 9.078656 39 H 11.153731 12.155250 12.472576 11.858527 10.868322 40 H 9.988822 10.704904 10.538343 9.652464 8.885883 41 H 7.582819 8.384212 8.311516 7.435867 6.550042 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826660 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641934 6.315945 6.646488 8.020032 35 H 6.056509 7.139850 9.260546 8.993843 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855836 3.503475 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411030 40 H 6.974084 6.211040 5.930412 4.636520 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799249 14.025711 13.025326 11.694505 33 H 9.529391 10.882526 11.446180 10.754746 9.384788 34 H 9.029311 10.313625 10.695881 9.865566 8.517186 35 H 11.285645 12.318102 12.237854 11.100065 9.949164 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889892 4.226474 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468577 9.579060 8.554582 7.265407 43 H 7.692807 8.943992 9.302253 8.487196 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085432 5.297137 3.913833 0.000000 35 H 13.449757 6.248121 7.400135 4.270771 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614814 10.736786 7.233194 7.071237 10.193289 38 H 4.586666 12.542880 9.258077 8.942311 11.559342 39 H 2.679547 14.679757 11.596353 11.124753 13.283188 40 H 2.681472 13.369777 11.384316 10.380566 11.221573 41 H 4.602936 10.954609 8.963131 7.968212 9.091433 42 H 10.904449 4.601817 3.843737 4.546296 6.153222 43 H 10.678930 5.144808 2.777610 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551794 0.000000 38 H 6.628503 2.216491 0.000000 39 H 8.348203 4.666474 2.452327 0.000000 40 H 6.562822 6.342401 4.965104 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491979 10.401374 8.889899 43 H 3.311285 6.023452 7.659230 9.766429 9.016717 41 42 43 41 H 0.000000 42 H 6.527438 0.000000 43 H 6.649715 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5857867781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2112 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2875. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 4 cycles NFock= 4 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 -0.000000550 -0.000000055 -0.000000095 2 9 -0.000000730 0.000001214 0.000000187 3 9 0.000000459 0.000000052 0.000000245 4 8 -0.000000702 0.000000076 -0.000000262 5 1 -0.000000648 0.000000349 -0.000000162 6 7 -0.000000990 -0.000000187 -0.000000499 7 7 -0.000000337 -0.000000171 -0.000000286 8 7 -0.000000488 -0.000000329 -0.000000346 9 7 0.000000216 -0.000000290 0.000000190 10 7 0.000001419 -0.000000429 0.000000490 11 6 -0.000000679 -0.000000240 -0.000000371 12 6 -0.000000878 -0.000000312 -0.000000532 13 6 -0.000000260 -0.000000319 -0.000000188 14 6 -0.000000327 -0.000000053 -0.000000082 15 6 -0.000000076 0.000000341 0.000000192 16 6 -0.000000435 0.000000652 0.000000110 17 6 -0.000000433 0.000000812 0.000000237 18 6 -0.000000163 0.000000812 0.000000241 19 6 0.000000405 0.000001374 0.000000560 20 6 0.000000224 0.000000122 0.000000289 21 6 -0.000000018 -0.000000034 0.000000096 22 6 -0.000000019 -0.000000086 -0.000000119 23 6 -0.000000241 -0.000000061 -0.000000285 24 6 0.000000129 -0.000000145 -0.000000127 25 6 0.000000407 -0.000000269 0.000000047 26 6 0.000000315 -0.000000284 -0.000000114 27 6 0.000000547 -0.000000364 0.000000079 28 6 0.000000926 -0.000000329 0.000000294 29 6 0.000001066 -0.000000277 0.000000336 30 6 0.000000799 -0.000000301 0.000000242 31 6 0.000001260 -0.000000455 0.000000230 32 1 -0.000000659 -0.000000138 -0.000000334 33 1 -0.000001051 -0.000000287 -0.000000592 34 1 -0.000000766 0.000000693 -0.000000022 35 1 -0.000000023 0.000001292 0.000000498 36 1 0.000000316 -0.000000097 0.000000098 37 1 -0.000000410 -0.000000113 -0.000000346 38 1 -0.000000027 -0.000000291 -0.000000135 39 1 0.000000454 -0.000000426 0.000000015 40 1 0.000001369 -0.000000277 0.000000473 41 1 0.000000885 -0.000000179 0.000000335 42 1 0.000000054 -0.000000425 -0.000000177 43 1 -0.000000338 -0.000000563 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000064 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 21 22 113 DE= 3.91D-11 DEPred=-1.63D-12 R=-2.41D+01 Trust test=-2.41D+01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00325 0.00480 0.00554 0.00846 Eigenvalues --- 0.01188 0.01473 0.01516 0.01619 0.01736 Eigenvalues --- 0.01760 0.01816 0.01955 0.02016 0.02018 Eigenvalues --- 0.02026 0.02065 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02142 0.02161 0.02169 0.02253 Eigenvalues --- 0.02300 0.02322 0.02407 0.02429 0.02446 Eigenvalues --- 0.02542 0.04098 0.04732 0.04855 0.05479 Eigenvalues --- 0.05799 0.06467 0.06538 0.07278 0.07550 Eigenvalues --- 0.07904 0.08217 0.09460 0.12455 0.12940 Eigenvalues --- 0.14563 0.15499 0.15779 0.15910 0.15987 Eigenvalues --- 0.15998 0.16006 0.16007 0.16025 0.16119 Eigenvalues --- 0.16259 0.17472 0.19284 0.19930 0.22001 Eigenvalues --- 0.22738 0.22940 0.22982 0.23285 0.23828 Eigenvalues --- 0.23974 0.24139 0.24344 0.24567 0.24936 Eigenvalues --- 0.25093 0.25130 0.25331 0.25750 0.26084 Eigenvalues --- 0.26797 0.28551 0.31319 0.33196 0.34106 Eigenvalues --- 0.34453 0.34687 0.35025 0.35132 0.35287 Eigenvalues --- 0.35389 0.35435 0.35486 0.35575 0.35699 Eigenvalues --- 0.35927 0.36011 0.36289 0.36800 0.39085 Eigenvalues --- 0.39531 0.39851 0.40591 0.41251 0.41923 Eigenvalues --- 0.42554 0.42814 0.44322 0.44814 0.44979 Eigenvalues --- 0.45112 0.45961 0.46166 0.46232 0.48090 Eigenvalues --- 0.48363 0.49969 0.50526 0.50657 0.51025 Eigenvalues --- 0.52422 0.53236 0.53743 0.55129 0.55472 Eigenvalues --- 0.58831 0.65768 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.88813222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.39286003D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006647 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09863 A54 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00114 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91126 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79103 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39977 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32129 D24 2.84588 -0.00000 0.00000 0.00001 0.00001 2.84589 D25 0.77109 -0.00000 0.00000 0.00001 0.00001 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00001 -0.00001 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 -0.00000 0.00000 -0.00001 -0.00001 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87319 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00011 -0.00011 -3.09451 D80 0.04739 -0.00000 0.00000 -0.00010 -0.00010 0.04729 D81 0.05654 -0.00000 0.00000 -0.00011 -0.00011 0.05643 D82 -3.08484 -0.00000 0.00000 -0.00011 -0.00011 -3.08495 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.471918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178129 5.331332 7.730138 2 9 0 -0.352828 7.444762 1.377619 3 9 0 2.907598 10.175720 4.807862 4 8 0 2.678607 5.922072 5.014927 5 1 0 1.729895 5.728154 4.974040 6 7 0 5.251788 6.053678 1.657565 7 7 0 4.960966 8.133051 2.522912 8 7 0 4.759211 7.181700 3.479118 9 7 0 1.858174 7.717753 8.755145 10 7 0 -0.058498 9.158453 15.995527 11 6 0 5.252191 7.403817 1.456849 12 6 0 4.934372 5.954337 2.939265 13 6 0 4.383984 7.547961 4.830520 14 6 0 2.867215 7.325248 5.116055 15 6 0 1.980872 8.110972 4.082107 16 6 0 1.171941 7.413907 3.174358 17 6 0 0.426760 8.133810 2.247581 18 6 0 0.414279 9.532583 2.229130 19 6 0 1.242950 10.213548 3.107059 20 6 0 2.014213 9.506318 3.991425 21 6 0 2.512158 7.838987 6.463635 22 6 0 2.175597 7.115835 7.593919 23 6 0 1.757087 5.490074 9.365805 24 6 0 1.630342 6.838444 9.745695 25 6 0 1.269886 7.315618 11.094899 26 6 0 1.080180 6.424614 12.164947 27 6 0 0.738629 6.893827 13.426682 28 6 0 0.581021 8.273692 13.639507 29 6 0 0.770208 9.173897 12.576479 30 6 0 1.111199 8.694471 11.319414 31 6 0 0.228218 8.761950 14.939579 32 1 0 5.478902 7.860752 0.503264 33 1 0 4.821131 5.044718 3.509830 34 1 0 1.144105 6.332366 3.136372 35 1 0 -0.282000 10.036564 1.560103 36 1 0 2.512606 8.915723 6.589207 37 1 0 1.614429 4.611562 9.978878 38 1 0 1.200758 5.356502 12.025032 39 1 0 0.594784 6.199620 14.246709 40 1 0 0.648952 10.238595 12.741218 41 1 0 1.257551 9.383469 10.496471 42 1 0 4.635612 8.596746 4.966883 43 1 0 4.951824 6.938796 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496523 4.603851 0.969190 0.000000 6 N 6.844364 5.781453 5.693051 4.232076 4.848577 7 N 6.535214 5.479219 3.689148 4.038284 4.715016 8 N 5.306319 5.533394 3.762737 2.876506 3.677546 9 N 2.616871 7.706552 4.766962 4.229280 4.274543 10 N 9.379019 14.720958 11.618795 11.770279 11.680688 11 C 7.286921 5.605728 4.940633 4.634526 5.252147 12 C 5.562147 5.710919 5.041780 3.065598 3.802649 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479571 2.556630 16 C 5.109273 2.356723 3.648076 2.807723 2.528227 17 C 6.401532 1.356238 4.108405 4.197714 3.862501 18 C 7.143022 2.381706 3.644191 5.091526 4.872274 19 C 6.788480 3.633683 2.380172 4.910992 4.882775 20 C 5.606724 4.084714 1.383042 3.786265 3.914191 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202479 2.886050 2.998012 23 C 1.696432 8.490210 6.637304 4.468328 4.398298 24 C 2.575641 8.621211 6.095161 4.931405 4.900137 25 C 4.010475 9.852685 7.098529 6.394726 6.340076 26 C 4.697689 10.929806 8.457952 7.343725 7.253712 27 C 6.079815 12.110934 9.474138 8.687084 8.590027 28 C 6.791824 12.325303 9.328913 9.182231 9.104394 29 C 6.343072 11.387080 8.119329 8.449462 8.401858 30 C 5.033085 10.126423 6.915306 7.063251 7.031756 31 C 8.218718 13.638158 10.574947 10.609808 10.524776 32 H 8.337912 5.911567 5.522702 5.652897 6.212154 33 H 4.987847 6.089039 5.627938 2.761427 3.488085 34 H 4.813935 2.563483 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126589 2.217386 3.386423 3.658142 37 H 2.427479 9.267081 7.705294 5.243159 5.129183 38 H 4.404770 10.960925 8.844530 7.186479 7.080579 39 H 6.762144 12.963866 10.500015 9.468112 9.353777 40 H 7.178477 11.744805 8.248852 9.080057 9.046633 41 H 4.991981 9.460728 5.975834 6.636866 6.639404 42 H 4.933329 6.252553 2.346163 3.314523 4.083144 43 H 3.884069 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974275 6.044818 0.000000 10 N 15.601792 14.413806 13.556488 7.627082 0.000000 11 C 1.364976 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389103 3.429391 2.505956 3.796735 11.414173 15 C 4.561771 3.363411 2.991039 4.691158 12.132016 16 C 4.560267 3.911299 3.607673 5.631023 12.997684 17 C 5.287339 4.542557 4.603621 6.676109 13.794614 18 C 5.985897 4.766273 5.095837 6.925843 13.779592 19 C 5.956201 4.300388 4.657749 6.205511 12.996907 20 C 5.277264 3.567316 3.633362 5.090809 12.186698 21 C 5.813021 4.648917 3.793233 2.386087 9.960232 22 C 6.769891 5.874361 4.859113 1.345923 8.930313 23 C 8.482190 8.004708 6.821102 2.312073 7.791442 24 C 8.896549 8.058390 7.012677 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311277 10.533190 9.463196 3.728838 4.841880 27 C 12.632758 11.758231 10.733218 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208317 10.941664 10.131287 4.231622 3.518079 30 C 10.838339 9.618437 8.778765 2.843840 4.842468 31 C 14.456241 13.302933 12.424542 6.480303 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022347 34 H 4.374653 4.264648 3.729321 5.830935 13.220851 35 H 6.818775 5.660305 6.103006 7.856580 14.463834 36 H 6.325782 4.810592 4.210312 2.560214 9.754401 37 H 9.195343 8.898967 7.664343 3.347441 7.724827 38 H 11.152636 10.589555 9.435390 4.086547 5.639626 39 H 13.423693 12.658954 11.586542 5.835937 3.498547 40 H 12.710114 11.288957 10.584202 4.868844 3.501103 41 H 10.255131 8.880116 8.145714 2.483460 5.658819 42 H 4.218821 2.508756 2.056958 4.778882 11.999216 43 H 3.990681 3.242328 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300143 1.559397 0.000000 15 C 4.253654 3.831491 2.579158 1.572265 0.000000 16 C 4.427005 4.042462 3.616361 2.579148 1.401527 17 C 4.943979 5.054413 4.761765 3.851978 2.404427 18 C 5.341672 5.808561 5.144367 4.384468 2.812243 19 C 5.166410 5.638762 4.465621 3.875124 2.432298 20 C 4.618342 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501099 1.485249 2.455181 22 C 6.871098 5.534050 3.563717 2.581085 3.655275 23 C 8.856057 7.184086 5.630658 4.760318 5.902259 24 C 9.063245 7.617463 5.678460 4.816680 5.815362 25 C 10.428736 9.044108 6.999574 6.188548 7.093471 26 C 11.533771 10.009453 8.122245 7.327450 8.305863 27 C 12.802704 11.334584 9.360049 8.589734 9.505035 28 C 13.076455 11.782455 9.622239 8.875555 9.660743 29 C 12.118892 10.980971 8.700744 7.966987 8.645801 30 C 10.774219 9.609988 7.357402 6.590905 7.312689 31 C 14.452295 13.192350 10.997147 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405666 4.218589 34 H 4.565651 3.814168 3.852872 2.806077 2.181292 35 H 6.129379 6.765885 6.217731 5.469332 3.897306 36 H 6.011014 5.287422 2.909607 2.196711 2.686246 37 H 9.677550 7.898178 6.542054 5.707943 6.866736 38 H 11.501831 9.841161 8.166789 7.374755 8.443089 39 H 13.664628 12.114061 10.239174 9.476277 10.435212 40 H 12.512504 11.523800 9.152547 8.458806 9.015597 41 H 10.079233 9.076856 6.726566 5.981319 6.579249 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778327 1.092256 2.161565 3.509709 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714186 24 C 6.612395 7.703784 8.076877 7.457405 6.354253 25 C 7.921756 8.924983 9.178717 8.497312 7.470778 26 C 9.045320 10.084763 10.431843 9.819768 8.784974 27 C 10.274648 11.251982 11.508840 10.852166 9.873008 28 C 10.517023 11.393829 11.480823 10.730035 9.831525 29 C 9.573862 10.386812 10.359680 9.538044 8.681083 30 C 8.245331 9.114875 9.155402 8.352708 7.427917 31 C 11.879742 12.709082 12.735148 11.964337 11.117821 32 H 5.087664 5.351760 5.605715 5.500790 5.184517 33 H 4.363736 5.517813 6.418837 6.299398 5.293071 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964093 4.879739 4.877885 3.927052 2.710290 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086704 10.193677 10.677916 10.154946 9.078630 39 H 11.153679 12.155179 12.472506 11.858480 10.868297 40 H 9.988853 10.704947 10.538383 9.652486 8.885890 41 H 7.582865 8.384273 8.311574 7.435903 6.550058 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440867 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823459 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494863 5.571054 4.985269 3.769285 2.428571 30 C 5.125732 4.183820 3.808139 2.488159 1.405995 31 C 8.826657 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900336 10.063749 11.410333 33 H 4.675924 5.288493 6.624134 7.230809 8.677649 34 H 3.900276 4.641931 6.315936 6.646480 8.020022 35 H 6.056508 7.139844 9.260531 8.993828 10.036146 36 H 1.084034 2.088688 4.473855 3.880321 4.940237 37 H 4.855834 3.503474 1.080737 2.239114 2.945528 38 H 6.229899 4.866244 2.720079 2.752467 2.169807 39 H 8.181692 6.899133 5.067309 4.662575 3.411029 40 H 6.974074 6.211036 5.930416 4.636519 3.411703 41 H 4.497025 3.796022 4.084908 2.679513 2.152736 42 H 2.706201 3.891797 6.106377 5.912725 7.107881 43 H 2.760519 3.459563 5.192572 5.362196 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422423 2.796730 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546158 13.799270 14.025713 13.025308 11.694486 33 H 9.529422 10.882554 11.446186 10.754731 9.384770 34 H 9.029273 10.313590 10.695871 9.865583 8.517207 35 H 11.285585 12.318043 12.237832 11.100085 9.949190 36 H 6.272666 7.347524 7.338253 6.240996 4.938396 37 H 2.889892 4.226477 5.280088 5.317437 4.326710 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316934 9.468612 9.579065 8.554555 7.265376 43 H 7.692860 8.944038 9.302262 8.487169 7.160025 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085422 5.297139 3.913825 0.000000 35 H 13.449734 6.248124 7.400129 4.270771 0.000000 36 H 8.658567 6.852049 5.458621 4.524224 5.861569 37 H 6.614821 10.736789 7.233198 7.071228 10.193276 38 H 4.586665 12.542923 9.258131 8.942248 11.559252 39 H 2.679547 14.679790 11.596395 11.124701 13.283104 40 H 2.681472 13.369744 11.384286 10.380601 11.221623 41 H 4.602936 10.954572 8.963092 7.968260 9.091503 42 H 10.904453 4.601816 3.843738 4.546296 6.153221 43 H 10.678938 5.144807 2.777613 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551792 0.000000 38 H 6.628514 2.216485 0.000000 39 H 8.348209 4.666474 2.452325 0.000000 40 H 6.562807 6.342410 4.965103 4.310772 0.000000 41 H 4.130455 4.813145 4.307689 4.963913 2.478007 42 H 2.690881 7.080207 8.492048 10.401427 8.889849 43 H 3.311283 6.023462 7.659320 9.766498 9.016664 41 42 43 41 H 0.000000 42 H 6.527372 0.000000 43 H 6.649642 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860680562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000094 -0.000053 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3400 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2186 1853. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000466 -0.000000150 -0.000000304 2 9 -0.000000618 0.000001343 0.000000320 3 9 0.000000520 0.000000105 0.000000273 4 8 -0.000000695 0.000000115 -0.000000231 5 1 -0.000000655 0.000000338 -0.000000144 6 7 -0.000000992 -0.000000201 -0.000000432 7 7 -0.000000388 -0.000000291 -0.000000299 8 7 -0.000000527 -0.000000262 -0.000000224 9 7 0.000000259 -0.000000164 -0.000000055 10 7 0.000001434 -0.000000449 0.000000429 11 6 -0.000000642 -0.000000139 -0.000000427 12 6 -0.000000865 -0.000000312 -0.000000594 13 6 -0.000000233 -0.000000375 -0.000000286 14 6 -0.000000136 -0.000000028 -0.000000067 15 6 -0.000000284 0.000000422 0.000000035 16 6 -0.000000493 0.000000753 0.000000078 17 6 -0.000000391 0.000000877 0.000000220 18 6 -0.000000016 0.000001046 0.000000452 19 6 0.000000271 0.000000654 0.000000378 20 6 0.000000040 0.000000266 0.000000139 21 6 -0.000000022 -0.000000070 -0.000000037 22 6 -0.000000073 0.000000072 -0.000000062 23 6 -0.000000315 -0.000000170 -0.000000110 24 6 0.000000131 -0.000000213 -0.000000046 25 6 0.000000399 -0.000000255 0.000000125 26 6 0.000000279 -0.000000330 -0.000000018 27 6 0.000000571 -0.000000434 0.000000099 28 6 0.000000930 -0.000000330 0.000000283 29 6 0.000001053 -0.000000242 0.000000272 30 6 0.000000793 -0.000000206 0.000000248 31 6 0.000001209 -0.000000399 0.000000394 32 1 -0.000000650 -0.000000137 -0.000000343 33 1 -0.000001058 -0.000000300 -0.000000582 34 1 -0.000000736 0.000000724 -0.000000012 35 1 0.000000057 0.000001231 0.000000575 36 1 0.000000337 -0.000000067 0.000000082 37 1 -0.000000440 -0.000000220 -0.000000259 38 1 0.000000015 -0.000000320 -0.000000136 39 1 0.000000469 -0.000000415 0.000000024 40 1 0.000001344 -0.000000266 0.000000475 41 1 0.000000865 -0.000000174 0.000000302 42 1 0.000000049 -0.000000454 -0.000000150 43 1 -0.000000331 -0.000000573 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000486 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 0.000000028 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 21 22 114 DE= -3.50D-11 DEPred=-1.47D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00289 0.00473 0.00560 0.00845 Eigenvalues --- 0.01189 0.01474 0.01517 0.01618 0.01736 Eigenvalues --- 0.01760 0.01817 0.01955 0.02016 0.02018 Eigenvalues --- 0.02025 0.02061 0.02084 0.02089 0.02129 Eigenvalues --- 0.02132 0.02145 0.02161 0.02169 0.02253 Eigenvalues --- 0.02315 0.02326 0.02407 0.02429 0.02446 Eigenvalues --- 0.02542 0.04096 0.04763 0.04844 0.05478 Eigenvalues --- 0.05788 0.06455 0.06568 0.07293 0.07574 Eigenvalues --- 0.07909 0.08218 0.09463 0.12492 0.12900 Eigenvalues --- 0.14532 0.15493 0.15784 0.15908 0.15987 Eigenvalues --- 0.15998 0.16006 0.16007 0.16026 0.16119 Eigenvalues --- 0.16263 0.17464 0.19198 0.19886 0.22000 Eigenvalues --- 0.22740 0.22926 0.22974 0.23283 0.23830 Eigenvalues --- 0.23979 0.24143 0.24342 0.24565 0.24936 Eigenvalues --- 0.25091 0.25133 0.25316 0.25751 0.26104 Eigenvalues --- 0.26800 0.28561 0.31313 0.33220 0.34109 Eigenvalues --- 0.34457 0.34717 0.35027 0.35147 0.35290 Eigenvalues --- 0.35389 0.35437 0.35489 0.35578 0.35711 Eigenvalues --- 0.35920 0.36009 0.36290 0.36861 0.39093 Eigenvalues --- 0.39523 0.39847 0.40556 0.41256 0.41922 Eigenvalues --- 0.42540 0.42721 0.44328 0.44813 0.44984 Eigenvalues --- 0.45117 0.45955 0.46151 0.46231 0.48097 Eigenvalues --- 0.48381 0.49954 0.50571 0.50651 0.51057 Eigenvalues --- 0.52453 0.53260 0.53744 0.55115 0.55452 Eigenvalues --- 0.58830 0.65762 1.25818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.62539549D-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: 0.52262 0.47738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003131 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 3.38204 0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 -0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 0.00000 2.04700 A1 1.55053 0.00000 -0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 -0.00000 0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 -0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 0.00000 -0.00000 1.83111 A22 1.95225 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 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.162101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730135 2 9 0 -0.352826 7.444787 1.377614 3 9 0 2.907616 10.175719 4.807865 4 8 0 2.678594 5.922072 5.014925 5 1 0 1.729882 5.728160 4.974037 6 7 0 5.251786 6.053664 1.657568 7 7 0 4.960968 8.133038 2.522914 8 7 0 4.759210 7.181688 3.479120 9 7 0 1.858171 7.717754 8.755143 10 7 0 -0.058494 9.158448 15.995530 11 6 0 5.252192 7.403803 1.456851 12 6 0 4.934368 5.954324 2.939268 13 6 0 4.383983 7.547950 4.830521 14 6 0 2.867212 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413920 3.174355 17 6 0 0.426766 8.133829 2.247578 18 6 0 0.414294 9.532602 2.229129 19 6 0 1.242969 10.213561 3.107059 20 6 0 2.014227 9.506324 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175590 7.115836 7.593917 23 6 0 1.757073 5.490075 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080234 6.424618 12.164959 27 6 0 0.738686 6.893830 13.426695 28 6 0 0.581023 8.273690 13.639508 29 6 0 0.770154 9.173892 12.576468 30 6 0 1.111144 8.694467 11.319402 31 6 0 0.228221 8.761947 14.939581 32 1 0 5.478906 7.860737 0.503267 33 1 0 4.821125 5.044705 3.509833 34 1 0 1.144098 6.332379 3.136368 35 1 0 -0.281980 10.036589 1.560101 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614407 4.611564 9.978874 38 1 0 1.200859 5.356509 12.025054 39 1 0 0.594885 6.199625 14.246732 40 1 0 0.648856 10.238587 12.741198 41 1 0 1.257453 9.383463 10.496449 42 1 0 4.635618 8.596733 4.966886 43 1 0 4.951817 6.938780 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781460 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720962 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634525 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862503 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882777 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490214 6.637304 4.468329 4.398299 24 C 2.575641 8.621214 6.095161 4.931405 4.900138 25 C 4.010474 9.852689 7.098530 6.394726 6.340076 26 C 4.697688 10.929832 8.457950 7.343725 7.253720 27 C 6.079814 12.110958 9.474138 8.687085 8.590034 28 C 6.791823 12.325308 9.328916 9.182231 9.104395 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031748 31 C 8.218717 13.638162 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089049 5.627940 2.761432 3.488092 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705294 5.243160 5.129184 38 H 4.404769 10.960968 8.844525 7.186479 7.080596 39 H 6.762143 12.963903 10.500013 9.468112 9.353789 40 H 7.178476 11.744774 8.248862 9.080057 9.046621 41 H 4.991981 9.460688 5.975843 6.636866 6.639388 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389105 3.429389 2.505956 3.796736 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560272 3.911296 3.607674 5.631024 12.997687 17 C 5.287345 4.542554 4.603622 6.676110 13.794618 18 C 5.985902 4.766270 5.095838 6.925844 13.779597 19 C 5.956205 4.300385 4.657750 6.205512 12.996913 20 C 5.277267 3.567313 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311265 10.533177 9.463182 3.728838 4.841880 27 C 12.632747 11.758220 10.733206 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941674 10.131297 4.231623 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374659 4.264645 3.729322 5.830935 13.220852 35 H 6.818780 5.660302 6.103007 7.856582 14.463840 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152614 10.589532 9.435365 4.086545 5.639627 39 H 13.423676 12.658936 11.586523 5.835936 3.498547 40 H 12.710129 11.288975 10.584220 4.868846 3.501103 41 H 10.255149 8.880138 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638766 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856055 7.184085 5.630655 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533760 10.009441 8.122229 7.327447 8.305870 27 C 12.802694 11.334573 9.360036 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875556 9.660746 29 C 12.118901 10.980980 8.700755 7.966990 8.645798 30 C 10.774229 9.609999 7.357415 6.590908 7.312684 31 C 14.452295 13.192349 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765891 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501809 9.841137 8.166761 7.374750 8.443101 39 H 13.664611 12.114043 10.239154 9.476275 10.435222 40 H 12.512521 11.523816 9.152568 8.458810 9.015590 41 H 10.079253 9.076876 6.726592 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509807 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703787 8.076879 7.457407 6.354254 25 C 7.921759 8.924986 9.178721 8.497315 7.470780 26 C 9.045335 10.084784 10.431863 9.819782 8.784982 27 C 10.274662 11.252001 11.508859 10.852180 9.873016 28 C 10.517025 11.393833 11.480828 10.730040 9.831529 29 C 9.573853 10.386799 10.359668 9.538038 8.681082 30 C 8.245319 9.114860 9.155388 8.352700 7.427914 31 C 11.879744 12.709087 12.735153 11.964342 11.117824 32 H 5.087662 5.351758 5.605714 5.500788 5.184516 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873679 7.743906 38 H 9.086729 10.193711 10.677948 10.154967 9.078640 39 H 11.153701 12.155209 12.472535 11.858499 10.868307 40 H 9.988836 10.704923 10.538359 9.652472 8.885885 41 H 7.582841 8.384241 8.311543 7.435883 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063747 11.410332 33 H 4.675926 5.288495 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139844 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229895 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459562 5.192569 5.362192 6.677262 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546147 13.799260 14.025713 13.025317 11.694495 33 H 9.529409 10.882542 11.446184 10.754739 9.384780 34 H 9.029288 10.313603 10.695873 9.865572 8.517194 35 H 11.285609 12.318066 12.237837 11.100070 9.949173 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889891 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316916 9.468596 9.579064 8.554569 7.265392 43 H 7.692837 8.944018 9.302260 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085424 5.297138 3.913835 0.000000 35 H 13.449740 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233198 7.071230 10.193278 38 H 4.586665 12.542903 9.258106 8.942275 11.559290 39 H 2.679547 14.679775 11.596377 11.124722 13.283139 40 H 2.681472 13.369760 11.384302 10.380582 11.221594 41 H 4.602936 10.954590 8.963112 7.968234 9.091466 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678936 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216487 0.000000 39 H 8.348206 4.666473 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492016 10.401403 8.889875 43 H 3.311283 6.023459 7.659279 9.766467 9.016691 41 42 43 41 H 0.000000 42 H 6.527405 0.000000 43 H 6.649679 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859694470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2867 1381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000497 -0.000000114 -0.000000272 2 9 -0.000000650 0.000001303 0.000000282 3 9 0.000000407 0.000000020 0.000000179 4 8 -0.000000650 0.000000062 -0.000000253 5 1 -0.000000708 0.000000339 -0.000000161 6 7 -0.000001000 -0.000000228 -0.000000506 7 7 -0.000000351 -0.000000238 -0.000000260 8 7 -0.000000503 -0.000000291 -0.000000329 9 7 0.000000247 -0.000000143 0.000000020 10 7 0.000001443 -0.000000455 0.000000414 11 6 -0.000000667 -0.000000167 -0.000000367 12 6 -0.000000873 -0.000000280 -0.000000515 13 6 -0.000000236 -0.000000337 -0.000000269 14 6 -0.000000274 0.000000025 -0.000000075 15 6 -0.000000175 0.000000388 0.000000077 16 6 -0.000000481 0.000000680 0.000000083 17 6 -0.000000406 0.000000974 0.000000238 18 6 -0.000000029 0.000000976 0.000000414 19 6 0.000000256 0.000000691 0.000000402 20 6 0.000000220 0.000000388 0.000000271 21 6 0.000000010 -0.000000050 -0.000000005 22 6 -0.000000044 -0.000000037 -0.000000053 23 6 -0.000000267 -0.000000179 -0.000000191 24 6 0.000000126 -0.000000173 -0.000000020 25 6 0.000000400 -0.000000242 0.000000068 26 6 0.000000281 -0.000000315 -0.000000006 27 6 0.000000554 -0.000000395 0.000000076 28 6 0.000000945 -0.000000350 0.000000241 29 6 0.000001066 -0.000000268 0.000000317 30 6 0.000000792 -0.000000221 0.000000251 31 6 0.000001201 -0.000000388 0.000000408 32 1 -0.000000652 -0.000000141 -0.000000347 33 1 -0.000001054 -0.000000310 -0.000000590 34 1 -0.000000752 0.000000692 -0.000000029 35 1 0.000000045 0.000001251 0.000000560 36 1 0.000000311 -0.000000060 0.000000107 37 1 -0.000000438 -0.000000215 -0.000000270 38 1 -0.000000007 -0.000000332 -0.000000142 39 1 0.000000463 -0.000000422 0.000000024 40 1 0.000001354 -0.000000264 0.000000477 41 1 0.000000878 -0.000000168 0.000000305 42 1 0.000000041 -0.000000431 -0.000000165 43 1 -0.000000324 -0.000000577 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 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 0.000000008 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 21 22 115 DE= -9.55D-12 DEPred=-8.16D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00329 0.00477 0.00559 0.00848 Eigenvalues --- 0.01189 0.01474 0.01518 0.01619 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02018 Eigenvalues --- 0.02026 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02254 Eigenvalues --- 0.02307 0.02324 0.02407 0.02428 0.02446 Eigenvalues --- 0.02542 0.04103 0.04726 0.04848 0.05481 Eigenvalues --- 0.05791 0.06460 0.06570 0.07267 0.07597 Eigenvalues --- 0.07904 0.08218 0.09464 0.12490 0.12909 Eigenvalues --- 0.14634 0.15498 0.15788 0.15910 0.15988 Eigenvalues --- 0.15999 0.16006 0.16007 0.16027 0.16119 Eigenvalues --- 0.16261 0.17479 0.19278 0.19903 0.22001 Eigenvalues --- 0.22739 0.22939 0.22978 0.23288 0.23828 Eigenvalues --- 0.23981 0.24148 0.24350 0.24560 0.24938 Eigenvalues --- 0.25092 0.25130 0.25342 0.25750 0.26085 Eigenvalues --- 0.26807 0.28565 0.31316 0.33214 0.34125 Eigenvalues --- 0.34458 0.34729 0.35028 0.35151 0.35291 Eigenvalues --- 0.35389 0.35437 0.35498 0.35579 0.35718 Eigenvalues --- 0.35920 0.36011 0.36291 0.36873 0.39123 Eigenvalues --- 0.39532 0.39856 0.40556 0.41255 0.41920 Eigenvalues --- 0.42562 0.42717 0.44323 0.44817 0.44987 Eigenvalues --- 0.45117 0.45961 0.46151 0.46228 0.48103 Eigenvalues --- 0.48412 0.49987 0.50584 0.50666 0.51101 Eigenvalues --- 0.52477 0.53280 0.53752 0.55124 0.55451 Eigenvalues --- 0.58834 0.65767 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.56161704D-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= 5.46915636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001501 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 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2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 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0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13084 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09446 -0.00000 0.00000 -0.00002 -0.00002 -3.09449 D80 0.04734 -0.00000 0.00000 -0.00002 -0.00002 0.04731 D81 0.05649 -0.00000 0.00000 -0.00003 -0.00003 0.05646 D82 -3.08490 -0.00000 0.00000 -0.00002 -0.00002 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13552 0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-7.113395D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178121 5.331332 7.730137 2 9 0 -0.352828 7.444776 1.377618 3 9 0 2.907609 10.175719 4.807863 4 8 0 2.678601 5.922071 5.014926 5 1 0 1.729888 5.728157 4.974039 6 7 0 5.251787 6.053671 1.657565 7 7 0 4.960966 8.133044 2.522913 8 7 0 4.759211 7.181693 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995527 11 6 0 5.252191 7.403810 1.456849 12 6 0 4.934371 5.954331 2.939266 13 6 0 4.383984 7.547955 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980874 8.110975 4.082107 16 6 0 1.171940 7.413914 3.174357 17 6 0 0.426763 8.133820 2.247581 18 6 0 0.414287 9.532593 2.229131 19 6 0 1.242960 10.213555 3.107060 20 6 0 2.014221 9.506321 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080208 6.424616 12.164953 27 6 0 0.738658 6.893829 13.426688 28 6 0 0.581021 8.273692 13.639507 29 6 0 0.770179 9.173894 12.576473 30 6 0 1.111170 8.694469 11.319408 31 6 0 0.228218 8.761949 14.939579 32 1 0 5.478903 7.860745 0.503265 33 1 0 4.821129 5.044711 3.509830 34 1 0 1.144101 6.332373 3.136371 35 1 0 -0.281990 10.036578 1.560104 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614418 4.611563 9.978877 38 1 0 1.200810 5.356506 12.025044 39 1 0 0.594836 6.199623 14.246721 40 1 0 0.648902 10.238591 12.741207 41 1 0 1.257500 9.383466 10.496459 42 1 0 4.635616 8.596738 4.966884 43 1 0 4.951821 6.938787 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844364 5.781458 5.693051 4.232077 4.848580 7 N 6.535213 5.479218 3.689146 4.038282 4.715015 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379019 14.720958 11.618797 11.770279 11.680687 11 C 7.286920 5.605729 4.940632 4.634525 5.252147 12 C 5.562148 5.710923 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699340 22 C 1.789697 6.718892 4.202480 2.886051 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931406 4.900137 25 C 4.010475 9.852686 7.098530 6.394726 6.340075 26 C 4.697689 10.929818 8.457951 7.343725 7.253716 27 C 6.079815 12.110945 9.474138 8.687085 8.590030 28 C 6.791824 12.325304 9.328915 9.182231 9.104394 29 C 6.343072 11.387069 8.119332 8.449463 8.401854 30 C 5.033085 10.126411 6.915309 7.063251 7.031751 31 C 8.218718 13.638158 10.574949 10.609808 10.524776 32 H 8.337912 5.911566 5.522701 5.652896 6.212154 33 H 4.987848 6.089046 5.627939 2.761431 3.488090 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140073 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404770 10.960946 8.844528 7.186479 7.080587 39 H 6.762144 12.963884 10.500014 9.468112 9.353783 40 H 7.178477 11.744787 8.248857 9.080057 9.046626 41 H 4.991981 9.460705 5.975839 6.636866 6.639395 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363409 2.991039 4.691157 12.132017 16 C 4.560270 3.911297 3.607674 5.631023 12.997684 17 C 5.287343 4.542555 4.603622 6.676108 13.794614 18 C 5.985900 4.766271 5.095838 6.925843 13.779593 19 C 5.956203 4.300386 4.657749 6.205511 12.996909 20 C 5.277265 3.567314 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859113 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311272 10.533184 9.463189 3.728838 4.841880 27 C 12.632753 11.758225 10.733213 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208323 10.941670 10.131293 4.231623 3.518079 30 C 10.838345 9.618443 8.778771 2.843841 4.842468 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374657 4.264647 3.729322 5.830934 13.220850 35 H 6.818778 5.660303 6.103006 7.856580 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724826 38 H 11.152626 10.589543 9.435378 4.086546 5.639626 39 H 13.423686 12.658945 11.586533 5.835937 3.498547 40 H 12.710122 11.288966 10.584212 4.868845 3.501103 41 H 10.255141 8.880127 8.145726 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427006 4.042466 3.616361 2.579148 1.401527 17 C 4.943979 5.054417 4.761766 3.851978 2.404427 18 C 5.341672 5.808564 5.144368 4.384468 2.812243 19 C 5.166410 5.638764 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563717 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678460 4.816680 5.815362 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533766 10.009448 8.122237 7.327449 8.305866 27 C 12.802699 11.334580 9.360042 8.589733 9.505038 28 C 13.076455 11.782456 9.622239 8.875555 9.660744 29 C 12.118897 10.980976 8.700750 7.966988 8.645799 30 C 10.774224 9.609995 7.357409 6.590907 7.312686 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565652 3.814173 3.852873 2.806077 2.181292 35 H 6.129379 6.765889 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898179 6.542054 5.707944 6.866737 38 H 11.501820 9.841150 8.166775 7.374753 8.443095 39 H 13.664620 12.114053 10.239164 9.476276 10.435217 40 H 12.512513 11.523809 9.152559 8.458808 9.015593 41 H 10.079243 9.076867 6.726580 5.981321 6.579242 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703784 8.076877 7.457406 6.354253 25 C 7.921757 8.924983 9.178717 8.497313 7.470779 26 C 9.045327 10.084773 10.431852 9.819775 8.784978 27 C 10.274654 11.251991 11.508848 10.852172 9.873012 28 C 10.517023 11.393829 11.480824 10.730037 9.831527 29 C 9.573856 10.386804 10.359672 9.538040 8.681082 30 C 8.245324 9.114866 9.155393 8.352703 7.427915 31 C 11.879742 12.709083 12.735149 11.964338 11.117822 32 H 5.087663 5.351759 5.605714 5.500788 5.184516 33 H 4.363742 5.517819 6.418842 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086716 10.193694 10.677932 10.154956 9.078636 39 H 11.153690 12.155193 12.472520 11.858489 10.868302 40 H 9.988843 10.704933 10.538368 9.652477 8.885887 41 H 7.582851 8.384255 8.311556 7.435892 6.550052 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063749 11.410332 33 H 4.675926 5.288495 6.624135 7.230810 8.677650 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974076 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362195 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546153 13.799265 14.025713 13.025313 11.694491 33 H 9.529417 10.882549 11.446187 10.754736 9.384776 34 H 9.029280 10.313596 10.695871 9.865576 8.517199 35 H 11.285596 12.318053 12.237832 11.100075 9.949179 36 H 6.272666 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316925 9.468604 9.579065 8.554563 7.265385 43 H 7.692849 8.944029 9.302262 8.487178 7.160036 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085422 5.297139 3.913832 0.000000 35 H 13.449734 6.248123 7.400135 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233199 7.071228 10.193277 38 H 4.586665 12.542913 9.258120 8.942261 11.559271 39 H 2.679547 14.679782 11.596387 11.124711 13.283121 40 H 2.681472 13.369752 11.384295 10.380589 11.221605 41 H 4.602936 10.954581 8.963104 7.968245 9.091481 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216486 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813143 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492032 10.401415 8.889863 43 H 3.311284 6.023461 7.659300 9.766483 9.016679 41 42 43 41 H 0.000000 42 H 6.527389 0.000000 43 H 6.649662 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859990667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000022 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2541 1389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2541 1389. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000491 -0.000000113 -0.000000264 2 9 -0.000000658 0.000001299 0.000000277 3 9 0.000000435 0.000000036 0.000000197 4 8 -0.000000663 0.000000085 -0.000000241 5 1 -0.000000698 0.000000335 -0.000000161 6 7 -0.000000999 -0.000000220 -0.000000496 7 7 -0.000000360 -0.000000235 -0.000000273 8 7 -0.000000505 -0.000000300 -0.000000310 9 7 0.000000248 -0.000000145 0.000000052 10 7 0.000001435 -0.000000446 0.000000445 11 6 -0.000000657 -0.000000175 -0.000000382 12 6 -0.000000872 -0.000000282 -0.000000528 13 6 -0.000000235 -0.000000355 -0.000000252 14 6 -0.000000243 -0.000000000 -0.000000092 15 6 -0.000000206 0.000000416 0.000000059 16 6 -0.000000476 0.000000694 0.000000085 17 6 -0.000000392 0.000000929 0.000000248 18 6 -0.000000013 0.000001000 0.000000414 19 6 0.000000289 0.000000685 0.000000430 20 6 0.000000162 0.000000363 0.000000243 21 6 0.000000008 -0.000000050 -0.000000013 22 6 -0.000000056 -0.000000051 -0.000000056 23 6 -0.000000286 -0.000000164 -0.000000182 24 6 0.000000121 -0.000000180 -0.000000034 25 6 0.000000405 -0.000000246 0.000000080 26 6 0.000000293 -0.000000311 -0.000000010 27 6 0.000000563 -0.000000358 0.000000087 28 6 0.000000939 -0.000000340 0.000000260 29 6 0.000001045 -0.000000288 0.000000340 30 6 0.000000779 -0.000000224 0.000000254 31 6 0.000001226 -0.000000421 0.000000311 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001053 -0.000000302 -0.000000591 34 1 -0.000000753 0.000000699 -0.000000026 35 1 0.000000027 0.000001255 0.000000548 36 1 0.000000317 -0.000000056 0.000000105 37 1 -0.000000434 -0.000000203 -0.000000276 38 1 0.000000002 -0.000000327 -0.000000145 39 1 0.000000470 -0.000000421 0.000000018 40 1 0.000001350 -0.000000272 0.000000470 41 1 0.000000870 -0.000000172 0.000000305 42 1 0.000000045 -0.000000429 -0.000000163 43 1 -0.000000329 -0.000000572 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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 21 22 116 Trust test= 0.00D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00299 0.00475 0.00558 0.00846 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02016 0.02018 Eigenvalues --- 0.02025 0.02061 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02253 Eigenvalues --- 0.02316 0.02327 0.02407 0.02428 0.02446 Eigenvalues --- 0.02543 0.04098 0.04740 0.04837 0.05480 Eigenvalues --- 0.05797 0.06466 0.06570 0.07284 0.07582 Eigenvalues --- 0.07898 0.08218 0.09466 0.12488 0.12874 Eigenvalues --- 0.14568 0.15511 0.15789 0.15909 0.15988 Eigenvalues --- 0.15998 0.16006 0.16007 0.16028 0.16119 Eigenvalues --- 0.16263 0.17466 0.19189 0.19901 0.22000 Eigenvalues --- 0.22741 0.22934 0.22977 0.23286 0.23828 Eigenvalues --- 0.23978 0.24144 0.24350 0.24564 0.24938 Eigenvalues --- 0.25092 0.25131 0.25324 0.25751 0.26090 Eigenvalues --- 0.26796 0.28553 0.31322 0.33214 0.34104 Eigenvalues --- 0.34456 0.34731 0.35028 0.35145 0.35292 Eigenvalues --- 0.35389 0.35436 0.35495 0.35578 0.35714 Eigenvalues --- 0.35919 0.36008 0.36293 0.36883 0.39121 Eigenvalues --- 0.39528 0.39858 0.40570 0.41246 0.41920 Eigenvalues --- 0.42556 0.42692 0.44330 0.44814 0.44978 Eigenvalues --- 0.45119 0.45956 0.46151 0.46228 0.48099 Eigenvalues --- 0.48381 0.49943 0.50595 0.50669 0.51102 Eigenvalues --- 0.52490 0.53248 0.53746 0.55105 0.55454 Eigenvalues --- 0.58834 0.65758 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.93904853D-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= 6.68009832D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003836 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95236 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00006 0.00006 0.05652 D82 -3.08492 0.00000 0.00000 0.00006 0.00006 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.398789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331332 7.730132 2 9 0 -0.352819 7.444804 1.377602 3 9 0 2.907624 10.175718 4.807866 4 8 0 2.678582 5.922072 5.014923 5 1 0 1.729868 5.728165 4.974033 6 7 0 5.251783 6.053657 1.657572 7 7 0 4.960974 8.133031 2.522921 8 7 0 4.759207 7.181680 3.479124 9 7 0 1.858166 7.717755 8.755143 10 7 0 -0.058485 9.158445 15.995534 11 6 0 5.252198 7.403795 1.456857 12 6 0 4.934361 5.954316 2.939271 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325245 5.116053 15 6 0 1.980876 8.110982 4.082103 16 6 0 1.171942 7.413928 3.174349 17 6 0 0.426774 8.133841 2.247570 18 6 0 0.414309 9.532614 2.229121 19 6 0 1.242984 10.213568 3.107054 20 6 0 2.014234 9.506328 3.991424 21 6 0 2.512149 7.838986 6.463633 22 6 0 2.175582 7.115836 7.593916 23 6 0 1.757062 5.490075 9.365801 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080275 6.424620 12.164969 27 6 0 0.738729 6.893831 13.426706 28 6 0 0.581027 8.273689 13.639511 29 6 0 0.770116 9.173888 12.576461 30 6 0 1.111105 8.694464 11.319395 31 6 0 0.228228 8.761944 14.939585 32 1 0 5.478917 7.860731 0.503275 33 1 0 4.821110 5.044697 3.509833 34 1 0 1.144094 6.332387 3.136361 35 1 0 -0.281960 10.036605 1.560090 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614391 4.611565 9.978872 38 1 0 1.200934 5.356515 12.025070 39 1 0 0.594962 6.199629 14.246751 40 1 0 0.648788 10.238581 12.741185 41 1 0 1.257382 9.383458 10.496435 42 1 0 4.635618 8.596723 4.966892 43 1 0 4.951809 6.938768 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844362 5.781456 5.693051 4.232078 4.848582 7 N 6.535210 5.479215 3.689146 4.038283 4.715016 8 N 5.306315 5.533393 3.762736 2.876507 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274544 10 N 9.379017 14.720976 11.618802 11.770279 11.680690 11 C 7.286918 5.605726 4.940632 4.634526 5.252149 12 C 5.562145 5.710921 5.041780 3.065601 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490222 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394725 6.340078 26 C 4.697688 10.929859 8.457949 7.343725 7.253728 27 C 6.079814 12.110984 9.474138 8.687084 8.590041 28 C 6.791822 12.325320 9.328919 9.182230 9.104396 29 C 6.343071 11.387061 8.119339 8.449462 8.401848 30 C 5.033084 10.126399 6.915316 7.063250 7.031743 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337909 5.911564 5.522701 5.652897 6.212156 33 H 4.987845 6.089044 5.627939 2.761432 3.488092 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134335 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267092 7.705294 5.243160 5.129186 38 H 4.404767 10.961007 8.844521 7.186478 7.080609 39 H 6.762142 12.963939 10.500011 9.468112 9.353800 40 H 7.178476 11.744761 8.248869 9.080057 9.046614 41 H 4.991981 9.460668 5.975850 6.636865 6.639377 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413804 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363409 2.991038 4.691161 12.132025 16 C 4.560269 3.911296 3.607673 5.631029 12.997695 17 C 5.287341 4.542553 4.603620 6.676116 13.794630 18 C 5.985897 4.766268 5.095836 6.925851 13.779611 19 C 5.956201 4.300384 4.657748 6.205517 12.996924 20 C 5.277265 3.567313 3.633362 5.090813 12.186708 21 C 5.813021 4.648915 3.793232 2.386087 9.960235 22 C 6.769891 5.874358 4.859111 1.345923 8.930314 23 C 8.482187 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058385 7.012671 1.343980 6.877137 25 C 10.320428 9.368624 8.378147 2.445863 5.401555 26 C 11.311255 10.533166 9.463170 3.728837 4.841880 27 C 12.632738 11.758210 10.733195 4.873960 3.516092 28 C 13.050340 11.949155 11.040070 5.079094 2.596654 29 C 12.208331 10.941679 10.131302 4.231625 3.518079 30 C 10.838354 9.618454 8.778782 2.843844 4.842468 31 C 14.456238 13.302931 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374657 4.264646 3.729321 5.830940 13.220860 35 H 6.818775 5.660300 6.103004 7.856589 14.463857 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195341 8.898964 7.664339 3.347441 7.724821 38 H 11.152597 10.589513 9.435345 4.086543 5.639627 39 H 13.423663 12.658921 11.586507 5.835936 3.498547 40 H 12.710139 11.288986 10.584231 4.868848 3.501103 41 H 10.255161 8.880152 8.145751 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427004 4.042465 3.616361 2.579148 1.401527 17 C 4.943977 5.054415 4.761765 3.851978 2.404427 18 C 5.341669 5.808562 5.144367 4.384468 2.812243 19 C 5.166408 5.638762 4.465621 3.875124 2.432298 20 C 4.618341 4.717091 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534050 3.563715 2.581085 3.655278 23 C 8.856053 7.184082 5.630651 4.760317 5.902263 24 C 9.063241 7.617459 5.678454 4.816679 5.815366 25 C 10.428732 9.044104 6.999568 6.188548 7.093477 26 C 11.533749 10.009429 8.122215 7.327446 8.305879 27 C 12.802685 11.334563 9.360023 8.589731 9.505051 28 C 13.076452 11.782451 9.622234 8.875556 9.660751 29 C 12.118906 10.980984 8.700761 7.966991 8.645799 30 C 10.774234 9.610004 7.357421 6.590910 7.312684 31 C 14.452293 13.192346 10.997143 10.272783 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565651 3.814172 3.852872 2.806077 2.181292 35 H 6.129375 6.765886 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542049 5.707943 6.866741 38 H 11.501792 9.841118 8.166738 7.374746 8.443112 39 H 13.664598 12.114028 10.239136 9.476272 10.435233 40 H 12.512531 11.523826 9.152580 8.458814 9.015588 41 H 10.079265 9.076889 6.726609 5.981328 6.579232 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857962 6.714190 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045351 10.084806 10.431885 9.819797 8.784990 27 C 10.274678 11.252023 11.508881 10.852195 9.873024 28 C 10.517033 11.393844 11.480840 10.730050 9.831535 29 C 9.573852 10.386798 10.359669 9.538040 8.681084 30 C 8.245317 9.114857 9.155386 8.352701 7.427916 31 C 11.879753 12.709098 12.735166 11.964352 11.117831 32 H 5.087662 5.351757 5.605711 5.500786 5.184515 33 H 4.363741 5.517817 6.418841 6.299400 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873684 7.743909 38 H 9.086752 10.193742 10.677978 10.154987 9.078650 39 H 11.153722 12.155238 12.472564 11.858519 10.868318 40 H 9.988829 10.704914 10.538352 9.652469 8.885885 41 H 7.582829 8.384225 8.311528 7.435875 6.550045 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657931 7.857740 9.900332 10.063745 11.410329 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720079 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930412 4.636519 3.411703 41 H 4.497035 3.796027 4.084905 2.679513 2.152736 42 H 2.706200 3.891794 6.106369 5.912717 7.107874 43 H 2.760519 3.459559 5.192562 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546138 13.799252 14.025711 13.025322 11.694501 33 H 9.529397 10.882532 11.446181 10.754744 9.384785 34 H 9.029304 10.313619 10.695880 9.865570 8.517191 35 H 11.285635 12.318092 12.237852 11.100071 9.949171 36 H 6.272663 7.347523 7.338257 6.241005 4.938405 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468581 9.579060 8.554576 7.265400 43 H 7.692815 8.944000 9.302254 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085431 5.297138 3.913831 0.000000 35 H 13.449756 6.248119 7.400132 4.270772 0.000000 36 H 8.658572 6.852048 5.458623 4.524223 5.861569 37 H 6.614814 10.736787 7.233195 7.071235 10.193287 38 H 4.586665 12.542887 9.258087 8.942299 11.559326 39 H 2.679547 14.679762 11.596361 11.124744 13.283174 40 H 2.681472 13.369770 11.384311 10.380574 11.221585 41 H 4.602936 10.954602 8.963125 7.968222 9.091448 42 H 10.904448 4.601817 3.843737 4.546296 6.153221 43 H 10.678931 5.144808 2.777611 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080201 8.491990 10.401382 8.889890 43 H 3.311284 6.023454 7.659245 9.766440 9.016708 41 42 43 41 H 0.000000 42 H 6.527425 0.000000 43 H 6.649702 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859124964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000054 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000522 -0.000000113 -0.000000229 2 9 -0.000000661 0.000001289 0.000000265 3 9 0.000000436 0.000000041 0.000000221 4 8 -0.000000644 0.000000059 -0.000000288 5 1 -0.000000706 0.000000334 -0.000000165 6 7 -0.000000999 -0.000000219 -0.000000513 7 7 -0.000000339 -0.000000212 -0.000000263 8 7 -0.000000491 -0.000000298 -0.000000344 9 7 0.000000231 -0.000000148 0.000000047 10 7 0.000001441 -0.000000452 0.000000426 11 6 -0.000000683 -0.000000203 -0.000000343 12 6 -0.000000864 -0.000000281 -0.000000532 13 6 -0.000000278 -0.000000331 -0.000000276 14 6 -0.000000261 0.000000062 -0.000000125 15 6 -0.000000169 0.000000330 0.000000114 16 6 -0.000000452 0.000000691 0.000000114 17 6 -0.000000398 0.000000973 0.000000238 18 6 -0.000000031 0.000000990 0.000000427 19 6 0.000000254 0.000000733 0.000000404 20 6 0.000000193 0.000000351 0.000000216 21 6 0.000000008 -0.000000024 -0.000000011 22 6 -0.000000042 -0.000000070 -0.000000024 23 6 -0.000000250 -0.000000150 -0.000000210 24 6 0.000000129 -0.000000204 -0.000000017 25 6 0.000000395 -0.000000245 0.000000059 26 6 0.000000296 -0.000000310 -0.000000038 27 6 0.000000544 -0.000000396 0.000000083 28 6 0.000000941 -0.000000354 0.000000262 29 6 0.000001072 -0.000000257 0.000000319 30 6 0.000000796 -0.000000243 0.000000234 31 6 0.000001207 -0.000000396 0.000000387 32 1 -0.000000656 -0.000000142 -0.000000337 33 1 -0.000001053 -0.000000317 -0.000000580 34 1 -0.000000758 0.000000691 -0.000000018 35 1 0.000000037 0.000001247 0.000000556 36 1 0.000000309 -0.000000053 0.000000113 37 1 -0.000000431 -0.000000194 -0.000000291 38 1 -0.000000020 -0.000000322 -0.000000137 39 1 0.000000461 -0.000000423 0.000000022 40 1 0.000001358 -0.000000262 0.000000478 41 1 0.000000881 -0.000000170 0.000000312 42 1 0.000000055 -0.000000426 -0.000000169 43 1 -0.000000336 -0.000000579 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000486 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 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 21 22 117 DE= -3.77D-11 DEPred=-5.40D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00061 0.00328 0.00478 0.00556 0.00848 Eigenvalues --- 0.01189 0.01475 0.01518 0.01619 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02027 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02254 Eigenvalues --- 0.02306 0.02324 0.02406 0.02428 0.02446 Eigenvalues --- 0.02542 0.04100 0.04723 0.04844 0.05480 Eigenvalues --- 0.05760 0.06458 0.06563 0.07248 0.07590 Eigenvalues --- 0.07904 0.08217 0.09467 0.12494 0.12926 Eigenvalues --- 0.14626 0.15504 0.15789 0.15911 0.15987 Eigenvalues --- 0.15999 0.16006 0.16008 0.16028 0.16119 Eigenvalues --- 0.16262 0.17479 0.19286 0.19894 0.22001 Eigenvalues --- 0.22741 0.22943 0.22978 0.23288 0.23827 Eigenvalues --- 0.23981 0.24144 0.24355 0.24564 0.24940 Eigenvalues --- 0.25092 0.25131 0.25345 0.25750 0.26077 Eigenvalues --- 0.26805 0.28559 0.31320 0.33208 0.34108 Eigenvalues --- 0.34455 0.34710 0.35029 0.35145 0.35289 Eigenvalues --- 0.35389 0.35436 0.35496 0.35579 0.35713 Eigenvalues --- 0.35923 0.36009 0.36293 0.36827 0.39140 Eigenvalues --- 0.39525 0.39861 0.40565 0.41259 0.41921 Eigenvalues --- 0.42558 0.42747 0.44331 0.44806 0.44986 Eigenvalues --- 0.45119 0.45959 0.46151 0.46227 0.48102 Eigenvalues --- 0.48374 0.49980 0.50558 0.50668 0.51073 Eigenvalues --- 0.52483 0.53266 0.53745 0.55105 0.55455 Eigenvalues --- 0.58834 0.65760 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.98035425D-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= 6.09171875D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003609 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 -0.00000 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D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00912 D45 0.12436 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-3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09449 D80 0.04737 -0.00000 0.00000 -0.00006 -0.00006 0.04731 D81 0.05652 -0.00000 0.00000 -0.00006 -0.00006 0.05647 D82 -3.08486 -0.00000 0.00000 -0.00006 -0.00006 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.539186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331332 7.730136 2 9 0 -0.352827 7.444777 1.377616 3 9 0 2.907608 10.175720 4.807863 4 8 0 2.678599 5.922072 5.014925 5 1 0 1.729887 5.728158 4.974038 6 7 0 5.251787 6.053669 1.657567 7 7 0 4.960967 8.133043 2.522913 8 7 0 4.759210 7.181693 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252192 7.403807 1.456850 12 6 0 4.934370 5.954329 2.939268 13 6 0 4.383984 7.547955 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980874 8.110976 4.082106 16 6 0 1.171941 7.413915 3.174356 17 6 0 0.426764 8.133822 2.247580 18 6 0 0.414288 9.532595 2.229130 19 6 0 1.242961 10.213556 3.107059 20 6 0 2.014221 9.506322 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757080 5.490074 9.365803 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080212 6.424616 12.164954 27 6 0 0.738663 6.893828 13.426689 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770176 9.173894 12.576472 30 6 0 1.111167 8.694468 11.319407 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478905 7.860742 0.503266 33 1 0 4.821127 5.044710 3.509833 34 1 0 1.144101 6.332374 3.136369 35 1 0 -0.281988 10.036579 1.560102 36 1 0 2.512608 8.915723 6.589207 37 1 0 1.614417 4.611563 9.978876 38 1 0 1.200818 5.356506 12.025045 39 1 0 0.594843 6.199623 14.246722 40 1 0 0.648895 10.238590 12.741206 41 1 0 1.257493 9.383465 10.496458 42 1 0 4.635615 8.596738 4.966884 43 1 0 4.951820 6.938787 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820366 4.496524 4.603852 0.969190 0.000000 6 N 6.844362 5.781458 5.693052 4.232076 4.848578 7 N 6.535212 5.479218 3.689148 4.038282 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274543 10 N 9.379019 14.720960 11.618798 11.770279 11.680688 11 C 7.286919 5.605729 4.940634 4.634524 5.252146 12 C 5.562146 5.710923 5.041781 3.065599 3.802651 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872274 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998012 23 C 1.696432 8.490213 6.637304 4.468328 4.398299 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852688 7.098530 6.394726 6.340076 26 C 4.697689 10.929821 8.457951 7.343725 7.253717 27 C 6.079815 12.110948 9.474138 8.687085 8.590031 28 C 6.791824 12.325306 9.328915 9.182231 9.104395 29 C 6.343072 11.387070 8.119332 8.449462 8.401854 30 C 5.033084 10.126412 6.915310 7.063251 7.031751 31 C 8.218717 13.638160 10.574950 10.609808 10.524777 32 H 8.337910 5.911566 5.522703 5.652895 6.212153 33 H 4.987846 6.089046 5.627939 2.761430 3.488089 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129184 38 H 4.404769 10.960950 8.844527 7.186479 7.080589 39 H 6.762144 12.963888 10.500014 9.468112 9.353785 40 H 7.178477 11.744787 8.248858 9.080057 9.046626 41 H 4.991981 9.460704 5.975840 6.636866 6.639394 42 H 4.933328 6.252553 2.346162 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601791 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561773 3.363410 2.991039 4.691158 12.132018 16 C 4.560270 3.911297 3.607674 5.631024 12.997686 17 C 5.287344 4.542556 4.603622 6.676109 13.794616 18 C 5.985901 4.766272 5.095838 6.925844 13.779595 19 C 5.956205 4.300387 4.657750 6.205512 12.996911 20 C 5.277266 3.567315 3.633363 5.090810 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482188 8.004706 6.821100 2.312073 7.791441 24 C 8.896547 8.058389 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311269 10.533182 9.463187 3.728838 4.841880 27 C 12.632751 11.758224 10.733211 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079093 2.596655 29 C 12.208322 10.941671 10.131293 4.231623 3.518079 30 C 10.838344 9.618444 8.778771 2.843841 4.842468 31 C 14.456240 13.302934 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022345 34 H 4.374657 4.264646 3.729321 5.830935 13.220851 35 H 6.818779 5.660304 6.103007 7.856581 14.463837 36 H 6.325783 4.810592 4.210312 2.560215 9.754403 37 H 9.195341 8.898966 7.664341 3.347441 7.724825 38 H 11.152622 10.589541 9.435375 4.086546 5.639626 39 H 13.423682 12.658944 11.586530 5.835937 3.498547 40 H 12.710123 11.288968 10.584213 4.868845 3.501103 41 H 10.255141 8.880129 8.145727 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990681 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300144 1.559397 0.000000 15 C 4.253655 3.831494 2.579158 1.572265 0.000000 16 C 4.427006 4.042466 3.616361 2.579148 1.401527 17 C 4.943979 5.054417 4.761766 3.851978 2.404427 18 C 5.341673 5.808565 5.144367 4.384468 2.812243 19 C 5.166412 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563717 2.581085 3.655276 23 C 8.856056 7.184084 5.630656 4.760318 5.902260 24 C 9.063243 7.617461 5.678459 4.816679 5.815362 25 C 10.428735 9.044107 6.999573 6.188548 7.093473 26 C 11.533764 10.009445 8.122236 7.327448 8.305867 27 C 12.802698 11.334577 9.360041 8.589733 9.505039 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118897 10.980975 8.700750 7.966988 8.645799 30 C 10.774225 9.609994 7.357409 6.590907 7.312686 31 C 14.452296 13.192349 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405668 4.218593 34 H 4.565651 3.814172 3.852873 2.806077 2.181292 35 H 6.129380 6.765889 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898176 6.542053 5.707943 6.866737 38 H 11.501818 9.841146 8.166773 7.374752 8.443096 39 H 13.664618 12.114049 10.239162 9.476276 10.435218 40 H 12.512514 11.523809 9.152559 8.458808 9.015593 41 H 10.079245 9.076868 6.726581 5.981322 6.579242 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612396 7.703786 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045329 10.084775 10.431855 9.819777 8.784979 27 C 10.274656 11.251994 11.508851 10.852174 9.873013 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573857 10.386804 10.359673 9.538041 8.681082 30 C 8.245324 9.114866 9.155394 8.352704 7.427916 31 C 11.879743 12.709085 12.735151 11.964340 11.117823 32 H 5.087663 5.351760 5.605715 5.500790 5.184518 33 H 4.363741 5.517819 6.418843 6.299402 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086719 10.193697 10.677935 10.154959 9.078637 39 H 11.153692 12.155197 12.472523 11.858492 10.868303 40 H 9.988843 10.704933 10.538369 9.652478 8.885887 41 H 7.582851 8.384254 8.311556 7.435892 6.550052 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657932 7.857741 9.900334 10.063748 11.410332 33 H 4.675925 5.288493 6.624132 7.230808 8.677647 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855834 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546152 13.799264 14.025713 13.025314 11.694492 33 H 9.529413 10.882546 11.446184 10.754735 9.384774 34 H 9.029282 10.313598 10.695872 9.865576 8.517199 35 H 11.285599 12.318056 12.237835 11.100076 9.949180 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316923 9.468603 9.579065 8.554564 7.265386 43 H 7.692846 8.944026 9.302261 8.487177 7.160035 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085423 5.297138 3.913832 0.000000 35 H 13.449737 6.248125 7.400135 4.270771 0.000000 36 H 8.658569 6.852049 5.458621 4.524223 5.861568 37 H 6.614819 10.736788 7.233196 7.071229 10.193278 38 H 4.586665 12.542911 9.258115 8.942264 11.559275 39 H 2.679547 14.679781 11.596383 11.124714 13.283125 40 H 2.681472 13.369754 11.384294 10.380589 11.221606 41 H 4.602936 10.954583 8.963103 7.968245 9.091481 42 H 10.904453 4.601816 3.843737 4.546296 6.153221 43 H 10.678937 5.144808 2.777611 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492030 10.401413 8.889864 43 H 3.311283 6.023460 7.659296 9.766479 9.016679 41 42 43 41 H 0.000000 42 H 6.527391 0.000000 43 H 6.649663 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859899979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000050 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2177 1876. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000483 -0.000000114 -0.000000274 2 9 -0.000000646 0.000001310 0.000000295 3 9 0.000000485 0.000000066 0.000000235 4 8 -0.000000688 0.000000091 -0.000000233 5 1 -0.000000670 0.000000343 -0.000000150 6 7 -0.000000983 -0.000000214 -0.000000501 7 7 -0.000000363 -0.000000279 -0.000000263 8 7 -0.000000517 -0.000000275 -0.000000286 9 7 0.000000262 -0.000000145 0.000000021 10 7 0.000001434 -0.000000444 0.000000450 11 6 -0.000000655 -0.000000150 -0.000000421 12 6 -0.000000884 -0.000000282 -0.000000512 13 6 -0.000000216 -0.000000382 -0.000000266 14 6 -0.000000201 -0.000000036 -0.000000082 15 6 -0.000000203 0.000000415 0.000000074 16 6 -0.000000517 0.000000700 0.000000030 17 6 -0.000000392 0.000000934 0.000000237 18 6 0.000000004 0.000001013 0.000000427 19 6 0.000000288 0.000000631 0.000000420 20 6 0.000000081 0.000000387 0.000000197 21 6 -0.000000012 -0.000000049 0.000000003 22 6 -0.000000061 -0.000000023 -0.000000078 23 6 -0.000000297 -0.000000161 -0.000000160 24 6 0.000000114 -0.000000197 -0.000000046 25 6 0.000000403 -0.000000255 0.000000100 26 6 0.000000292 -0.000000319 -0.000000003 27 6 0.000000566 -0.000000359 0.000000099 28 6 0.000000938 -0.000000343 0.000000259 29 6 0.000001039 -0.000000281 0.000000337 30 6 0.000000778 -0.000000208 0.000000260 31 6 0.000001228 -0.000000424 0.000000308 32 1 -0.000000652 -0.000000138 -0.000000348 33 1 -0.000001054 -0.000000299 -0.000000589 34 1 -0.000000747 0.000000705 -0.000000013 35 1 0.000000033 0.000001242 0.000000556 36 1 0.000000323 -0.000000057 0.000000094 37 1 -0.000000433 -0.000000209 -0.000000268 38 1 0.000000008 -0.000000326 -0.000000146 39 1 0.000000472 -0.000000416 0.000000014 40 1 0.000001349 -0.000000278 0.000000468 41 1 0.000000869 -0.000000173 0.000000301 42 1 0.000000045 -0.000000436 -0.000000156 43 1 -0.000000335 -0.000000564 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 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 21 22 118 DE= 5.41D-11 DEPred=-4.54D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00303 0.00474 0.00562 0.00844 Eigenvalues --- 0.01188 0.01475 0.01519 0.01618 0.01736 Eigenvalues --- 0.01760 0.01820 0.01956 0.02016 0.02018 Eigenvalues --- 0.02026 0.02062 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02146 0.02161 0.02169 0.02253 Eigenvalues --- 0.02318 0.02329 0.02407 0.02428 0.02446 Eigenvalues --- 0.02543 0.04095 0.04724 0.04834 0.05480 Eigenvalues --- 0.05750 0.06471 0.06560 0.07234 0.07563 Eigenvalues --- 0.07896 0.08216 0.09467 0.12481 0.12869 Eigenvalues --- 0.14559 0.15512 0.15791 0.15909 0.15988 Eigenvalues --- 0.15999 0.16006 0.16008 0.16028 0.16119 Eigenvalues --- 0.16264 0.17461 0.19168 0.19895 0.22001 Eigenvalues --- 0.22742 0.22937 0.22978 0.23294 0.23827 Eigenvalues --- 0.23980 0.24145 0.24359 0.24569 0.24939 Eigenvalues --- 0.25093 0.25131 0.25320 0.25751 0.26093 Eigenvalues --- 0.26793 0.28563 0.31327 0.33211 0.34114 Eigenvalues --- 0.34455 0.34710 0.35029 0.35146 0.35290 Eigenvalues --- 0.35389 0.35436 0.35495 0.35578 0.35713 Eigenvalues --- 0.35919 0.36012 0.36293 0.36827 0.39113 Eigenvalues --- 0.39527 0.39859 0.40562 0.41245 0.41920 Eigenvalues --- 0.42552 0.42675 0.44324 0.44809 0.44978 Eigenvalues --- 0.45120 0.45956 0.46152 0.46226 0.48100 Eigenvalues --- 0.48367 0.49919 0.50558 0.50671 0.51077 Eigenvalues --- 0.52487 0.53248 0.53742 0.55096 0.55450 Eigenvalues --- 0.58835 0.65759 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.52852337D-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= 7.40673015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004749 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99795 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 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0.05654 D82 -3.08492 0.00000 0.00000 0.00008 0.00008 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000047 0.000004 NO Predicted change in Energy=-9.250081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178091 5.331333 7.730131 2 9 0 -0.352814 7.444811 1.377595 3 9 0 2.907626 10.175718 4.807867 4 8 0 2.678575 5.922072 5.014923 5 1 0 1.729861 5.728167 4.974032 6 7 0 5.251781 6.053654 1.657574 7 7 0 4.960978 8.133027 2.522925 8 7 0 4.759206 7.181676 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058479 9.158443 15.995537 11 6 0 5.252201 7.403792 1.456861 12 6 0 4.934356 5.954313 2.939272 13 6 0 4.383976 7.547938 4.830527 14 6 0 2.867202 7.325245 5.116053 15 6 0 1.980876 8.110984 4.082101 16 6 0 1.171942 7.413932 3.174345 17 6 0 0.426778 8.133847 2.247564 18 6 0 0.414317 9.532620 2.229115 19 6 0 1.242991 10.213572 3.107051 20 6 0 2.014238 9.506330 3.991422 21 6 0 2.512145 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757057 5.490076 9.365800 24 6 0 1.630329 6.838447 9.745693 25 6 0 1.269882 7.315619 11.094900 26 6 0 1.080295 6.424621 12.164974 27 6 0 0.738751 6.893832 13.426712 28 6 0 0.581030 8.273688 13.639513 29 6 0 0.770099 9.173886 12.576459 30 6 0 1.111086 8.694463 11.319392 31 6 0 0.228232 8.761942 14.939587 32 1 0 5.478924 7.860728 0.503280 33 1 0 4.821101 5.044693 3.509833 34 1 0 1.144092 6.332391 3.136357 35 1 0 -0.281949 10.036612 1.560083 36 1 0 2.512605 8.915723 6.589206 37 1 0 1.614384 4.611565 9.978872 38 1 0 1.200970 5.356517 12.025079 39 1 0 0.594999 6.199630 14.246760 40 1 0 0.648757 10.238578 12.741179 41 1 0 1.257347 9.383456 10.496428 42 1 0 4.635618 8.596718 4.966896 43 1 0 4.951803 6.938762 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157303 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823440 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844361 5.781452 5.693050 4.232079 4.848583 7 N 6.535209 5.479216 3.689146 4.038284 4.715018 8 N 5.306314 5.533391 3.762736 2.876508 3.677548 9 N 2.616872 7.706565 4.766963 4.229280 4.274544 10 N 9.379017 14.720985 11.618804 11.770279 11.680691 11 C 7.286917 5.605725 4.940632 4.634528 5.252151 12 C 5.562143 5.710918 5.041780 3.065601 3.802654 13 C 4.264619 5.862641 3.014192 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109280 2.356723 3.648076 2.807724 2.528230 17 C 6.401540 1.356238 4.108405 4.197714 3.862505 18 C 7.143031 2.381705 3.644191 5.091527 4.872277 19 C 6.788486 3.633682 2.380172 4.910993 4.882777 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850738 2.891069 2.408531 2.699340 22 C 1.789697 6.718900 4.202479 2.886050 2.998012 23 C 1.696432 8.490228 6.637304 4.468327 4.398301 24 C 2.575641 8.621229 6.095162 4.931404 4.900140 25 C 4.010474 9.852707 7.098531 6.394725 6.340079 26 C 4.697687 10.929873 8.457948 7.343724 7.253732 27 C 6.079813 12.110999 9.474137 8.687084 8.590045 28 C 6.791822 12.325329 9.328920 9.182230 9.104397 29 C 6.343071 11.387062 8.119342 8.449462 8.401846 30 C 5.033084 10.126399 6.915318 7.063250 7.031741 31 C 8.218716 13.638185 10.574955 10.609807 10.524779 32 H 8.337909 5.911563 5.522701 5.652899 6.212159 33 H 4.987843 6.089039 5.627939 2.761431 3.488091 34 H 4.813942 2.563484 4.546995 2.460083 2.021203 35 H 8.140083 2.599184 4.554212 6.134335 5.853642 36 H 3.776435 6.126589 2.217386 3.386423 3.658140 37 H 2.427481 9.267098 7.705294 5.243159 5.129187 38 H 4.404767 10.961027 8.844519 7.186477 7.080615 39 H 6.762142 12.963959 10.500010 9.468112 9.353805 40 H 7.178476 11.744757 8.248872 9.080056 9.046611 41 H 4.991981 9.460660 5.975854 6.636865 6.639373 42 H 4.933321 6.252553 2.346164 3.314522 4.083144 43 H 3.884058 6.760032 3.897254 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974271 6.044814 0.000000 10 N 15.601788 14.413803 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054997 15.577395 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670244 12.123802 14 C 4.389105 3.429391 2.505956 3.796735 11.414175 15 C 4.561771 3.363409 2.991038 4.691163 12.132028 16 C 4.560267 3.911296 3.607672 5.631032 12.997701 17 C 5.287338 4.542553 4.603619 6.676120 13.794638 18 C 5.985894 4.766268 5.095834 6.925855 13.779620 19 C 5.956199 4.300383 4.657746 6.205520 12.996931 20 C 5.277263 3.567313 3.633361 5.090815 12.186713 21 C 5.813021 4.648916 3.793232 2.386087 9.960235 22 C 6.769890 5.874357 4.859111 1.345923 8.930314 23 C 8.482185 8.004701 6.821094 2.312073 7.791438 24 C 8.896544 8.058383 7.012669 1.343980 6.877137 25 C 10.320426 9.368623 8.378145 2.445863 5.401555 26 C 11.311250 10.533160 9.463163 3.728836 4.841880 27 C 12.632733 11.758204 10.733189 4.873960 3.516092 28 C 13.050339 11.949153 11.040067 5.079094 2.596655 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838356 9.618456 8.778784 2.843844 4.842468 31 C 14.456236 13.302929 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503240 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374654 4.264646 3.729320 5.830943 13.220865 35 H 6.818771 5.660299 6.103002 7.856594 14.463867 36 H 6.325783 4.810591 4.210312 2.560215 9.754407 37 H 9.195340 8.898962 7.664337 3.347441 7.724819 38 H 11.152588 10.589504 9.435334 4.086542 5.639627 39 H 13.423656 12.658914 11.586498 5.835935 3.498547 40 H 12.710143 11.288991 10.584236 4.868849 3.501103 41 H 10.255166 8.880158 8.145758 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778875 11.999209 43 H 3.990681 3.242328 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831492 2.579158 1.572265 0.000000 16 C 4.427004 4.042462 3.616360 2.579148 1.401527 17 C 4.943975 5.054412 4.761765 3.851978 2.404427 18 C 5.341667 5.808559 5.144366 4.384468 2.812243 19 C 5.166406 5.638760 4.465620 3.875124 2.432298 20 C 4.618340 4.717090 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501098 1.485249 2.455182 22 C 6.871096 5.534049 3.563713 2.581084 3.655279 23 C 8.856052 7.184080 5.630648 4.760317 5.902265 24 C 9.063239 7.617457 5.678451 4.816679 5.815368 25 C 10.428730 9.044102 6.999565 6.188548 7.093480 26 C 11.533744 10.009423 8.122208 7.327445 8.305884 27 C 12.802680 11.334557 9.360016 8.589730 9.505056 28 C 13.076451 11.782449 9.622232 8.875556 9.660754 29 C 12.118908 10.980986 8.700763 7.966992 8.645800 30 C 10.774236 9.610006 7.357424 6.590911 7.312685 31 C 14.452292 13.192345 10.997141 10.272784 11.017283 32 H 1.081439 3.140865 4.474575 5.327805 5.010681 33 H 3.156880 1.079711 2.863834 3.405668 4.218590 34 H 4.565651 3.814169 3.852872 2.806077 2.181292 35 H 6.129373 6.765883 6.217730 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686246 37 H 9.677547 7.898174 6.542047 5.707943 6.866742 38 H 11.501784 9.841108 8.166726 7.374744 8.443118 39 H 13.664591 12.114020 10.239127 9.476271 10.435239 40 H 12.512535 11.523831 9.152586 8.458815 9.015588 41 H 10.079271 9.076895 6.726616 5.981329 6.579230 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778326 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577182 4.712847 5.020001 4.303028 3.023205 22 C 4.541888 5.716477 6.141983 5.531512 4.326482 23 C 6.509816 7.708985 8.311280 7.857966 6.714192 24 C 6.612406 7.703799 8.076892 7.457417 6.354260 25 C 7.921770 8.925002 9.178737 8.497328 7.470788 26 C 9.045361 10.084818 10.431897 9.819806 8.784994 27 C 10.274687 11.252035 11.508893 10.852204 9.873029 28 C 10.517039 11.393851 11.480848 10.730056 9.831538 29 C 9.573853 10.386800 10.359671 9.538043 8.681086 30 C 8.245317 9.114857 9.155387 8.352702 7.427917 31 C 11.879758 12.709106 12.735175 11.964359 11.117835 32 H 5.087662 5.351757 5.605709 5.500784 5.184515 33 H 4.363737 5.517813 6.418837 6.299398 5.293072 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879739 4.877885 3.927052 2.710289 37 H 7.372286 8.578460 9.258275 8.873688 7.743911 38 H 9.086764 10.193759 10.677994 10.154997 9.078655 39 H 11.153733 12.155253 12.472580 11.858530 10.868323 40 H 9.988827 10.704911 10.538350 9.652470 8.885886 41 H 7.582824 8.384219 8.311523 7.435872 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063744 11.410328 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900277 4.641936 6.315947 6.646491 8.020035 35 H 6.056510 7.139852 9.260549 8.993847 10.036170 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720079 2.752465 2.169807 39 H 8.181687 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706199 3.891792 6.106366 5.912714 7.107871 43 H 2.760519 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799247 14.025709 13.025324 11.694503 33 H 9.529391 10.882526 11.446179 10.754745 9.384787 34 H 9.029313 10.313628 10.695885 9.865571 8.517190 35 H 11.285650 12.318107 12.237862 11.100074 9.949172 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889890 4.226473 5.280081 5.317429 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316890 9.468573 9.579057 8.554579 7.265403 43 H 7.692804 8.943989 9.302250 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387948 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085436 5.297139 3.913827 0.000000 35 H 13.449766 6.248117 7.400128 4.270772 0.000000 36 H 8.658572 6.852048 5.458623 4.524224 5.861570 37 H 6.614813 10.736786 7.233193 7.071239 10.193293 38 H 4.586666 12.542879 9.258076 8.942311 11.559346 39 H 2.679547 14.679755 11.596353 11.124755 13.283194 40 H 2.681472 13.369775 11.384316 10.380572 11.221583 41 H 4.602936 10.954608 8.963131 7.968217 9.091442 42 H 10.904446 4.601816 3.843738 4.546296 6.153221 43 H 10.678927 5.144807 2.777612 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690881 7.080198 8.491976 10.401371 8.889896 43 H 3.311285 6.023450 7.659228 9.766426 9.016715 41 42 43 41 H 0.000000 42 H 6.527434 0.000000 43 H 6.649712 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098735 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858700871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000065 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2737 2502. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000516 -0.000000111 -0.000000271 2 9 -0.000000656 0.000001293 0.000000268 3 9 0.000000435 0.000000031 0.000000228 4 8 -0.000000660 0.000000065 -0.000000310 5 1 -0.000000688 0.000000334 -0.000000167 6 7 -0.000000972 -0.000000241 -0.000000504 7 7 -0.000000361 -0.000000218 -0.000000249 8 7 -0.000000459 -0.000000294 -0.000000362 9 7 0.000000237 -0.000000130 -0.000000003 10 7 0.000001434 -0.000000441 0.000000454 11 6 -0.000000693 -0.000000188 -0.000000336 12 6 -0.000000902 -0.000000277 -0.000000527 13 6 -0.000000282 -0.000000323 -0.000000296 14 6 -0.000000222 0.000000048 -0.000000089 15 6 -0.000000194 0.000000369 0.000000107 16 6 -0.000000459 0.000000697 0.000000110 17 6 -0.000000392 0.000000947 0.000000241 18 6 -0.000000017 0.000001035 0.000000447 19 6 0.000000276 0.000000658 0.000000428 20 6 0.000000167 0.000000373 0.000000175 21 6 -0.000000005 -0.000000007 -0.000000007 22 6 -0.000000043 -0.000000059 -0.000000024 23 6 -0.000000249 -0.000000171 -0.000000189 24 6 0.000000133 -0.000000193 -0.000000006 25 6 0.000000387 -0.000000240 0.000000071 26 6 0.000000291 -0.000000323 -0.000000003 27 6 0.000000536 -0.000000340 0.000000104 28 6 0.000000935 -0.000000336 0.000000287 29 6 0.000001064 -0.000000291 0.000000365 30 6 0.000000785 -0.000000212 0.000000254 31 6 0.000001238 -0.000000444 0.000000270 32 1 -0.000000655 -0.000000141 -0.000000337 33 1 -0.000001052 -0.000000315 -0.000000582 34 1 -0.000000754 0.000000693 -0.000000009 35 1 0.000000033 0.000001244 0.000000554 36 1 0.000000314 -0.000000065 0.000000109 37 1 -0.000000436 -0.000000217 -0.000000275 38 1 -0.000000018 -0.000000329 -0.000000142 39 1 0.000000466 -0.000000422 0.000000008 40 1 0.000001361 -0.000000275 0.000000467 41 1 0.000000882 -0.000000172 0.000000305 42 1 0.000000059 -0.000000434 -0.000000170 43 1 -0.000000349 -0.000000575 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000486 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 0.000000016 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 21 22 119 DE= -2.32D-11 DEPred=-9.25D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00069 0.00325 0.00479 0.00556 0.00848 Eigenvalues --- 0.01189 0.01475 0.01517 0.01618 0.01736 Eigenvalues --- 0.01760 0.01819 0.01956 0.02017 0.02019 Eigenvalues --- 0.02027 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02144 0.02161 0.02169 0.02254 Eigenvalues --- 0.02311 0.02324 0.02406 0.02428 0.02446 Eigenvalues --- 0.02543 0.04097 0.04730 0.04844 0.05480 Eigenvalues --- 0.05754 0.06455 0.06560 0.07241 0.07591 Eigenvalues --- 0.07894 0.08216 0.09467 0.12485 0.12903 Eigenvalues --- 0.14611 0.15509 0.15790 0.15912 0.15988 Eigenvalues --- 0.15999 0.16006 0.16007 0.16028 0.16120 Eigenvalues --- 0.16264 0.17473 0.19271 0.19891 0.22001 Eigenvalues --- 0.22739 0.22939 0.22975 0.23289 0.23826 Eigenvalues --- 0.23978 0.24145 0.24353 0.24570 0.24940 Eigenvalues --- 0.25093 0.25130 0.25344 0.25750 0.26085 Eigenvalues --- 0.26798 0.28559 0.31320 0.33212 0.34105 Eigenvalues --- 0.34454 0.34712 0.35029 0.35152 0.35290 Eigenvalues --- 0.35389 0.35436 0.35498 0.35579 0.35716 Eigenvalues --- 0.35919 0.36009 0.36294 0.36825 0.39147 Eigenvalues --- 0.39522 0.39865 0.40581 0.41231 0.41919 Eigenvalues --- 0.42553 0.42724 0.44325 0.44801 0.44980 Eigenvalues --- 0.45121 0.45961 0.46149 0.46227 0.48095 Eigenvalues --- 0.48393 0.49939 0.50561 0.50676 0.51076 Eigenvalues --- 0.52484 0.53264 0.53745 0.55103 0.55453 Eigenvalues --- 0.58835 0.65766 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.60424582D-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= 6.93643336D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10767 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99795 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26739 D50 -0.87319 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 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0.04734 D81 0.05654 -0.00000 0.00000 -0.00005 -0.00005 0.05650 D82 -3.08484 -0.00000 0.00000 -0.00004 -0.00004 -3.08489 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-3.312154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331333 7.730134 2 9 0 -0.352824 7.444793 1.377611 3 9 0 2.907617 10.175720 4.807865 4 8 0 2.678591 5.922073 5.014924 5 1 0 1.729878 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657571 7 7 0 4.960970 8.133034 2.522915 8 7 0 4.759209 7.181685 3.479122 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403798 1.456853 12 6 0 4.934366 5.954321 2.939271 13 6 0 4.383982 7.547949 4.830522 14 6 0 2.867210 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426768 8.133833 2.247576 18 6 0 0.414298 9.532606 2.229127 19 6 0 1.242973 10.213564 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115837 7.593916 23 6 0 1.757071 5.490075 9.365801 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080246 6.424618 12.164962 27 6 0 0.738698 6.893830 13.426698 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770143 9.173890 12.576466 30 6 0 1.111133 8.694466 11.319400 31 6 0 0.228222 8.761945 14.939582 32 1 0 5.478910 7.860731 0.503269 33 1 0 4.821120 5.044703 3.509836 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281975 10.036594 1.560098 36 1 0 2.512609 8.915724 6.589207 37 1 0 1.614404 4.611564 9.978873 38 1 0 1.200881 5.356511 12.025058 39 1 0 0.594907 6.199626 14.246737 40 1 0 0.648836 10.238585 12.741194 41 1 0 1.257433 9.383461 10.496445 42 1 0 4.635617 8.596731 4.966886 43 1 0 4.951815 6.938779 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844360 5.781460 5.693054 4.232076 4.848579 7 N 6.535210 5.479216 3.689148 4.038281 4.715013 8 N 5.306316 5.533395 3.762738 2.876505 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720966 11.618800 11.770279 11.680688 11 C 7.286917 5.605728 4.940635 4.634523 5.252146 12 C 5.562143 5.710926 5.041782 3.065599 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862502 18 C 7.143025 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910992 4.882776 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900139 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929839 8.457950 7.343725 7.253723 27 C 6.079814 12.110965 9.474138 8.687085 8.590036 28 C 6.791823 12.325311 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126403 6.915314 7.063251 7.031746 31 C 8.218717 13.638166 10.574952 10.609808 10.524777 32 H 8.337908 5.911565 5.522704 5.652894 6.212152 33 H 4.987843 6.089049 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960979 8.844524 7.186479 7.080600 39 H 6.762143 12.963913 10.500013 9.468112 9.353793 40 H 7.178476 11.744770 8.248864 9.080057 9.046619 41 H 4.991981 9.460682 5.975846 6.636865 6.639385 42 H 4.933327 6.252553 2.346162 3.314522 4.083143 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561775 3.363409 2.991040 4.691159 12.132021 16 C 4.560272 3.911296 3.607674 5.631025 12.997689 17 C 5.287345 4.542554 4.603622 6.676112 13.794621 18 C 5.985903 4.766271 5.095839 6.925846 13.779601 19 C 5.956206 4.300387 4.657750 6.205514 12.996916 20 C 5.277268 3.567315 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769890 5.874359 4.859112 1.345923 8.930313 23 C 8.482186 8.004704 6.821098 2.312073 7.791440 24 C 8.896545 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533174 9.463178 3.728837 4.841880 27 C 12.632743 11.758218 10.733203 4.873960 3.516092 28 C 13.050341 11.949158 11.040072 5.079094 2.596654 29 C 12.208326 10.941677 10.131298 4.231624 3.518079 30 C 10.838349 9.618451 8.778777 2.843843 4.842468 31 C 14.456238 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830936 13.220854 35 H 6.818781 5.660303 6.103007 7.856584 14.463844 36 H 6.325783 4.810592 4.210313 2.560215 9.754404 37 H 9.195339 8.898964 7.664339 3.347441 7.724823 38 H 11.152607 10.589527 9.435359 4.086545 5.639627 39 H 13.423671 12.658933 11.586518 5.835936 3.498547 40 H 12.710131 11.288979 10.584223 4.868847 3.501103 41 H 10.255152 8.880143 8.145741 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341673 5.808567 5.144367 4.384468 2.812243 19 C 5.166412 5.638766 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673351 2.501099 1.485249 2.455181 22 C 6.871097 5.534049 3.563716 2.581085 3.655276 23 C 8.856053 7.184081 5.630654 4.760318 5.902261 24 C 9.063242 7.617459 5.678457 4.816679 5.815364 25 C 10.428734 9.044104 6.999571 6.188548 7.093475 26 C 11.533756 10.009435 8.122225 7.327447 8.305873 27 C 12.802691 11.334568 9.360032 8.589732 9.505045 28 C 13.076454 11.782451 9.622237 8.875556 9.660747 29 C 12.118903 10.980980 8.700757 7.966990 8.645798 30 C 10.774231 9.609999 7.357417 6.590909 7.312684 31 C 14.452295 13.192347 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565650 3.814174 3.852873 2.806077 2.181292 35 H 6.129380 6.765891 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542052 5.707943 6.866739 38 H 11.501804 9.841129 8.166755 7.374749 8.443104 39 H 13.664607 12.114037 10.239149 9.476274 10.435226 40 H 12.512524 11.523818 9.152571 8.458811 9.015589 41 H 10.079257 9.076879 6.726597 5.981325 6.579236 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921761 8.924989 9.178724 8.497318 7.470782 26 C 9.045340 10.084790 10.431869 9.819787 8.784985 27 C 10.274666 11.252008 11.508865 10.852184 9.873018 28 C 10.517028 11.393836 11.480832 10.730043 9.831531 29 C 9.573853 10.386799 10.359669 9.538039 8.681083 30 C 8.245319 9.114859 9.155388 8.352701 7.427915 31 C 11.879746 12.709090 12.735157 11.964345 11.117827 32 H 5.087663 5.351759 5.605715 5.500791 5.184518 33 H 4.363745 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086736 10.193720 10.677957 10.154973 9.078644 39 H 11.153707 12.155217 12.472543 11.858505 10.868310 40 H 9.988834 10.704920 10.538357 9.652472 8.885885 41 H 7.582837 8.384236 8.311539 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063747 11.410331 33 H 4.675925 5.288492 6.624129 7.230805 8.677644 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260537 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891797 6.106373 5.912722 7.107879 43 H 2.760518 3.459560 5.192566 5.362189 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799258 14.025713 13.025320 11.694498 33 H 9.529402 10.882536 11.446181 10.754738 9.384779 34 H 9.029293 10.313608 10.695875 9.865571 8.517193 35 H 11.285617 12.318073 12.237841 11.100071 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316912 9.468594 9.579064 8.554572 7.265396 43 H 7.692830 8.944012 9.302257 8.487185 7.160045 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085426 5.297137 3.913835 0.000000 35 H 13.449744 6.248125 7.400138 4.270771 0.000000 36 H 8.658570 6.852050 5.458622 4.524223 5.861568 37 H 6.614816 10.736786 7.233193 7.071231 10.193281 38 H 4.586665 12.542898 9.258098 8.942282 11.559301 39 H 2.679547 14.679771 11.596369 11.124728 13.283149 40 H 2.681472 13.369764 11.384302 10.380579 11.221591 41 H 4.602936 10.954595 8.963114 7.968231 9.091461 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777610 4.542115 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690882 7.080205 8.492010 10.401398 8.889880 43 H 3.311283 6.023457 7.659269 9.766459 9.016695 41 42 43 41 H 0.000000 42 H 6.527411 0.000000 43 H 6.649684 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859412472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000038 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000489 -0.000000106 -0.000000258 2 9 -0.000000665 0.000001293 0.000000274 3 9 0.000000493 0.000000081 0.000000255 4 8 -0.000000679 0.000000099 -0.000000226 5 1 -0.000000686 0.000000331 -0.000000153 6 7 -0.000000997 -0.000000192 -0.000000519 7 7 -0.000000352 -0.000000264 -0.000000260 8 7 -0.000000521 -0.000000270 -0.000000298 9 7 0.000000251 -0.000000130 0.000000050 10 7 0.000001436 -0.000000447 0.000000443 11 6 -0.000000653 -0.000000187 -0.000000410 12 6 -0.000000869 -0.000000283 -0.000000514 13 6 -0.000000233 -0.000000375 -0.000000248 14 6 -0.000000245 0.000000009 -0.000000124 15 6 -0.000000204 0.000000372 0.000000061 16 6 -0.000000470 0.000000705 0.000000088 17 6 -0.000000375 0.000000987 0.000000253 18 6 -0.000000008 0.000001015 0.000000427 19 6 0.000000257 0.000000643 0.000000389 20 6 0.000000094 0.000000331 0.000000192 21 6 0.000000009 -0.000000053 -0.000000016 22 6 -0.000000055 -0.000000063 -0.000000065 23 6 -0.000000292 -0.000000173 -0.000000174 24 6 0.000000113 -0.000000190 -0.000000045 25 6 0.000000406 -0.000000250 0.000000090 26 6 0.000000292 -0.000000324 -0.000000014 27 6 0.000000562 -0.000000370 0.000000092 28 6 0.000000932 -0.000000343 0.000000281 29 6 0.000001047 -0.000000273 0.000000332 30 6 0.000000789 -0.000000217 0.000000240 31 6 0.000001226 -0.000000417 0.000000324 32 1 -0.000000654 -0.000000140 -0.000000341 33 1 -0.000001054 -0.000000303 -0.000000589 34 1 -0.000000753 0.000000708 -0.000000021 35 1 0.000000043 0.000001239 0.000000562 36 1 0.000000317 -0.000000051 0.000000103 37 1 -0.000000430 -0.000000201 -0.000000274 38 1 0.000000002 -0.000000325 -0.000000148 39 1 0.000000469 -0.000000421 0.000000015 40 1 0.000001352 -0.000000268 0.000000469 41 1 0.000000872 -0.000000174 0.000000306 42 1 0.000000044 -0.000000433 -0.000000159 43 1 -0.000000323 -0.000000569 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 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 0.000000012 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 21 22 120 DE= 1.23D-11 DEPred=-3.31D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00073 0.00319 0.00476 0.00562 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01820 0.01955 0.02016 0.02018 Eigenvalues --- 0.02026 0.02062 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02254 Eigenvalues --- 0.02315 0.02326 0.02406 0.02427 0.02446 Eigenvalues --- 0.02543 0.04094 0.04722 0.04846 0.05480 Eigenvalues --- 0.05755 0.06457 0.06557 0.07225 0.07583 Eigenvalues --- 0.07894 0.08216 0.09467 0.12474 0.12878 Eigenvalues --- 0.14594 0.15501 0.15790 0.15910 0.15988 Eigenvalues --- 0.15999 0.16006 0.16007 0.16028 0.16120 Eigenvalues --- 0.16263 0.17471 0.19218 0.19889 0.22000 Eigenvalues --- 0.22739 0.22934 0.22977 0.23293 0.23827 Eigenvalues --- 0.23980 0.24144 0.24357 0.24571 0.24939 Eigenvalues --- 0.25093 0.25130 0.25329 0.25751 0.26097 Eigenvalues --- 0.26790 0.28558 0.31323 0.33212 0.34115 Eigenvalues --- 0.34455 0.34712 0.35028 0.35149 0.35289 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36827 0.39144 Eigenvalues --- 0.39521 0.39862 0.40583 0.41235 0.41920 Eigenvalues --- 0.42551 0.42706 0.44328 0.44811 0.44980 Eigenvalues --- 0.45121 0.45956 0.46148 0.46227 0.48096 Eigenvalues --- 0.48403 0.49929 0.50561 0.50664 0.51077 Eigenvalues --- 0.52481 0.53253 0.53742 0.55103 0.55453 Eigenvalues --- 0.58833 0.65772 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.17246033D-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= 7.34580106D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 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1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90981 D48 1.23279 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26739 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00004 0.00004 -3.09442 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05650 0.00000 0.00000 0.00004 0.00004 0.05654 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.587239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178094 5.331333 7.730131 2 9 0 -0.352817 7.444810 1.377600 3 9 0 2.907627 10.175718 4.807867 4 8 0 2.678578 5.922072 5.014922 5 1 0 1.729864 5.728167 4.974032 6 7 0 5.251782 6.053652 1.657573 7 7 0 4.960976 8.133027 2.522922 8 7 0 4.759207 7.181677 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995536 11 6 0 5.252199 7.403791 1.456859 12 6 0 4.934359 5.954313 2.939272 13 6 0 4.383978 7.547939 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171942 7.413931 3.174347 17 6 0 0.426776 8.133846 2.247568 18 6 0 0.414313 9.532619 2.229119 19 6 0 1.242989 10.213572 3.107053 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080289 6.424621 12.164972 27 6 0 0.738744 6.893832 13.426710 28 6 0 0.581028 8.273688 13.639512 29 6 0 0.770103 9.173887 12.576459 30 6 0 1.111091 8.694463 11.319392 31 6 0 0.228229 8.761943 14.939586 32 1 0 5.478920 7.860726 0.503277 33 1 0 4.821106 5.044694 3.509835 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281954 10.036611 1.560088 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614387 4.611565 9.978872 38 1 0 1.200960 5.356517 12.025076 39 1 0 0.594988 6.199630 14.246757 40 1 0 0.648764 10.238578 12.741180 41 1 0 1.257356 9.383457 10.496430 42 1 0 4.635619 8.596720 4.966893 43 1 0 4.951806 6.938765 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781456 5.693052 4.232078 4.848582 7 N 6.535209 5.479215 3.689147 4.038282 4.715016 8 N 5.306314 5.533393 3.762737 2.876507 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274544 10 N 9.379017 14.720979 11.618803 11.770279 11.680690 11 C 7.286917 5.605727 4.940633 4.634526 5.252149 12 C 5.562143 5.710922 5.041781 3.065601 3.802654 13 C 4.264620 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900140 25 C 4.010474 9.852703 7.098531 6.394725 6.340079 26 C 4.697687 10.929867 8.457949 7.343725 7.253731 27 C 6.079813 12.110992 9.474138 8.687084 8.590043 28 C 6.791822 12.325323 9.328919 9.182230 9.104397 29 C 6.343071 11.387059 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915318 7.063250 7.031741 31 C 8.218716 13.638179 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522702 5.652897 6.212156 33 H 4.987843 6.089044 5.627940 2.761432 3.488092 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961019 8.844520 7.186478 7.080613 39 H 6.762142 12.963950 10.500010 9.468112 9.353804 40 H 7.178476 11.744755 8.248871 9.080057 9.046611 41 H 4.991981 9.460659 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897253 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413804 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561773 3.363409 2.991039 4.691162 12.132026 16 C 4.560270 3.911296 3.607673 5.631029 12.997697 17 C 5.287342 4.542553 4.603620 6.676117 13.794633 18 C 5.985898 4.766269 5.095836 6.925852 13.779614 19 C 5.956202 4.300384 4.657748 6.205518 12.996926 20 C 5.277266 3.567313 3.633362 5.090814 12.186710 21 C 5.813021 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533162 9.463165 3.728837 4.841880 27 C 12.632734 11.758207 10.733191 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374657 4.264645 3.729321 5.830940 13.220861 35 H 6.818775 5.660300 6.103004 7.856591 14.463861 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195339 8.898963 7.664337 3.347441 7.724820 38 H 11.152590 10.589507 9.435338 4.086543 5.639627 39 H 13.423657 12.658917 11.586501 5.835935 3.498547 40 H 12.710142 11.288991 10.584235 4.868849 3.501103 41 H 10.255165 8.880157 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253654 3.831494 2.579158 1.572265 0.000000 16 C 4.427005 4.042466 3.616361 2.579148 1.401527 17 C 4.943977 5.054416 4.761765 3.851978 2.404427 18 C 5.341669 5.808563 5.144367 4.384468 2.812243 19 C 5.166408 5.638763 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122211 7.327445 8.305881 27 C 12.802682 11.334558 9.360019 8.589731 9.505053 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980986 8.700763 7.966992 8.645798 30 C 10.774236 9.610006 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218593 34 H 4.565651 3.814172 3.852872 2.806077 2.181292 35 H 6.129376 6.765887 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542048 5.707943 6.866741 38 H 11.501786 9.841110 8.166731 7.374745 8.443115 39 H 13.664593 12.114022 10.239130 9.476272 10.435237 40 H 12.512535 11.523830 9.152585 8.458815 9.015587 41 H 10.079270 9.076894 6.726615 5.981329 6.579230 42 H 3.758136 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045356 10.084812 10.431891 9.819802 8.784992 27 C 10.274682 11.252029 11.508887 10.852200 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831536 29 C 9.573851 10.386797 10.359668 9.538040 8.681084 30 C 8.245315 9.114854 9.155385 8.352700 7.427915 31 C 11.879754 12.709101 12.735169 11.964355 11.117833 32 H 5.087662 5.351757 5.605711 5.500786 5.184516 33 H 4.363741 5.517818 6.418841 6.299401 5.293074 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877885 3.927051 2.710289 37 H 7.372284 8.578458 9.258272 8.873686 7.743910 38 H 9.086760 10.193752 10.677988 10.154993 9.078653 39 H 11.153728 12.155247 12.472573 11.858525 10.868321 40 H 9.988825 10.704909 10.538348 9.652467 8.885885 41 H 7.582824 8.384218 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993843 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706200 3.891794 6.106368 5.912717 7.107873 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694503 33 H 9.529392 10.882527 11.446179 10.754744 9.384786 34 H 9.029309 10.313623 10.695882 9.865569 8.517188 35 H 11.285643 12.318100 12.237856 11.100070 9.949168 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468577 9.579059 8.554579 7.265404 43 H 7.692808 8.943993 9.302252 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085433 5.297138 3.913832 0.000000 35 H 13.449759 6.248120 7.400133 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524223 5.861569 37 H 6.614813 10.736785 7.233193 7.071237 10.193289 38 H 4.586665 12.542881 9.258078 8.942306 11.559338 39 H 2.679547 14.679757 11.596354 11.124750 13.283185 40 H 2.681472 13.369775 11.384314 10.380570 11.221579 41 H 4.602936 10.954607 8.963129 7.968216 9.091440 42 H 10.904448 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542113 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690881 7.080200 8.491981 10.401375 8.889896 43 H 3.311284 6.023452 7.659234 9.766431 9.016713 41 42 43 41 H 0.000000 42 H 6.527433 0.000000 43 H 6.649710 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098733 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858820975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000034 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3169 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2361 1476. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000518 -0.000000094 -0.000000252 2 9 -0.000000660 0.000001289 0.000000269 3 9 0.000000466 0.000000058 0.000000236 4 8 -0.000000638 0.000000068 -0.000000276 5 1 -0.000000716 0.000000331 -0.000000164 6 7 -0.000000983 -0.000000234 -0.000000503 7 7 -0.000000348 -0.000000222 -0.000000256 8 7 -0.000000474 -0.000000302 -0.000000373 9 7 0.000000238 -0.000000133 0.000000022 10 7 0.000001439 -0.000000453 0.000000424 11 6 -0.000000690 -0.000000176 -0.000000346 12 6 -0.000000888 -0.000000279 -0.000000512 13 6 -0.000000277 -0.000000338 -0.000000266 14 6 -0.000000270 0.000000075 -0.000000120 15 6 -0.000000159 0.000000309 0.000000118 16 6 -0.000000460 0.000000691 0.000000098 17 6 -0.000000389 0.000001000 0.000000250 18 6 -0.000000017 0.000000991 0.000000428 19 6 0.000000241 0.000000688 0.000000390 20 6 0.000000151 0.000000363 0.000000203 21 6 0.000000014 -0.000000039 -0.000000021 22 6 -0.000000042 -0.000000082 -0.000000023 23 6 -0.000000247 -0.000000175 -0.000000211 24 6 0.000000127 -0.000000189 -0.000000005 25 6 0.000000393 -0.000000237 0.000000065 26 6 0.000000287 -0.000000318 -0.000000011 27 6 0.000000541 -0.000000354 0.000000088 28 6 0.000000940 -0.000000359 0.000000262 29 6 0.000001067 -0.000000282 0.000000349 30 6 0.000000795 -0.000000227 0.000000240 31 6 0.000001221 -0.000000407 0.000000353 32 1 -0.000000653 -0.000000141 -0.000000347 33 1 -0.000001052 -0.000000310 -0.000000587 34 1 -0.000000760 0.000000695 -0.000000022 35 1 0.000000037 0.000001245 0.000000561 36 1 0.000000309 -0.000000053 0.000000114 37 1 -0.000000436 -0.000000207 -0.000000279 38 1 -0.000000017 -0.000000330 -0.000000143 39 1 0.000000461 -0.000000425 0.000000017 40 1 0.000001360 -0.000000264 0.000000474 41 1 0.000000883 -0.000000170 0.000000308 42 1 0.000000052 -0.000000427 -0.000000168 43 1 -0.000000329 -0.000000579 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000486 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 0.000000012 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 22 121 DE= -2.46D-11 DEPred=-2.59D-12 R= 9.49D+00 Trust test= 9.49D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.23466542D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 -0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04733 D81 0.05654 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.116132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730135 2 9 0 -0.352828 7.444784 1.377617 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181689 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403804 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171940 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414291 9.532599 2.229131 19 6 0 1.242966 10.213559 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080225 6.424617 12.164957 27 6 0 0.738676 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770162 9.173893 12.576469 30 6 0 1.111153 8.694467 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478904 7.860739 0.503266 33 1 0 4.821127 5.044707 3.509832 34 1 0 1.144099 6.332377 3.136370 35 1 0 -0.281984 10.036585 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200842 5.356508 12.025050 39 1 0 0.594867 6.199625 14.246728 40 1 0 0.648871 10.238588 12.741200 41 1 0 1.257469 9.383464 10.496452 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232076 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715013 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929825 8.457951 7.343725 7.253719 27 C 6.079815 12.110952 9.474138 8.687085 8.590033 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387063 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212152 33 H 4.987847 6.089049 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129183 38 H 4.404769 10.960959 8.844526 7.186479 7.080593 39 H 6.762144 12.963895 10.500013 9.468112 9.353788 40 H 7.178477 11.744776 8.248860 9.080057 9.046623 41 H 4.991981 9.460692 5.975842 6.636865 6.639390 42 H 4.933328 6.252553 2.346162 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287345 4.542554 4.603622 6.676108 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956205 4.300385 4.657750 6.205511 12.996910 20 C 5.277267 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632749 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778775 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818780 5.660302 6.103007 7.856580 14.463836 36 H 6.325783 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639626 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710127 11.288972 10.584218 4.868846 3.501103 41 H 10.255146 8.880135 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404426 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902259 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009443 8.122233 7.327448 8.305869 27 C 12.802696 11.334575 9.360039 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118900 10.980979 8.700754 7.966989 8.645797 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765891 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841142 8.166767 7.374751 8.443098 39 H 13.664615 12.114046 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458809 9.015590 41 H 10.079250 9.076873 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470780 26 C 9.045332 10.084779 10.431858 9.819779 8.784980 27 C 10.274658 11.251996 11.508854 10.852176 9.873014 28 C 10.517023 11.393830 11.480825 10.730038 9.831528 29 C 9.573853 10.386799 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352700 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351758 5.605714 5.500788 5.184516 33 H 4.363744 5.517822 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873679 7.743906 38 H 9.086724 10.193704 10.677942 10.154963 9.078639 39 H 11.153696 12.155202 12.472529 11.858495 10.868305 40 H 9.988837 10.704924 10.538361 9.652473 8.885885 41 H 7.582843 8.384244 8.311546 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107881 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384778 34 H 9.029284 10.313600 10.695871 9.865572 8.517195 35 H 11.285603 12.318060 12.237834 11.100070 9.949173 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468600 9.579065 8.554568 7.265391 43 H 7.692842 8.944023 9.302262 8.487183 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297137 3.913835 0.000000 35 H 13.449736 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071228 10.193277 38 H 4.586665 12.542907 9.258111 8.942270 11.559282 39 H 2.679547 14.679778 11.596380 11.124718 13.283131 40 H 2.681472 13.369758 11.384299 10.380583 11.221596 41 H 4.602936 10.954587 8.963109 7.968237 9.091469 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492023 10.401408 8.889871 43 H 3.311283 6.023461 7.659288 9.766473 9.016688 41 42 43 41 H 0.000000 42 H 6.527400 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860081107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000051 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1780 1235. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000504 -0.000000106 -0.000000247 2 9 -0.000000660 0.000001294 0.000000275 3 9 0.000000485 0.000000072 0.000000244 4 8 -0.000000657 0.000000079 -0.000000242 5 1 -0.000000700 0.000000338 -0.000000154 6 7 -0.000000996 -0.000000207 -0.000000522 7 7 -0.000000338 -0.000000260 -0.000000261 8 7 -0.000000524 -0.000000283 -0.000000305 9 7 0.000000247 -0.000000146 0.000000057 10 7 0.000001438 -0.000000454 0.000000422 11 6 -0.000000665 -0.000000176 -0.000000396 12 6 -0.000000860 -0.000000274 -0.000000516 13 6 -0.000000240 -0.000000363 -0.000000247 14 6 -0.000000263 0.000000022 -0.000000110 15 6 -0.000000174 0.000000362 0.000000090 16 6 -0.000000483 0.000000697 0.000000069 17 6 -0.000000389 0.000000975 0.000000248 18 6 -0.000000013 0.000000994 0.000000416 19 6 0.000000270 0.000000670 0.000000411 20 6 0.000000104 0.000000356 0.000000194 21 6 0.000000011 -0.000000067 -0.000000015 22 6 -0.000000045 -0.000000050 -0.000000057 23 6 -0.000000276 -0.000000160 -0.000000183 24 6 0.000000104 -0.000000192 -0.000000038 25 6 0.000000408 -0.000000248 0.000000082 26 6 0.000000294 -0.000000315 -0.000000032 27 6 0.000000565 -0.000000392 0.000000082 28 6 0.000000940 -0.000000360 0.000000244 29 6 0.000001052 -0.000000258 0.000000310 30 6 0.000000793 -0.000000238 0.000000234 31 6 0.000001209 -0.000000385 0.000000405 32 1 -0.000000653 -0.000000143 -0.000000344 33 1 -0.000001056 -0.000000307 -0.000000585 34 1 -0.000000754 0.000000701 -0.000000021 35 1 0.000000034 0.000001245 0.000000555 36 1 0.000000314 -0.000000048 0.000000103 37 1 -0.000000431 -0.000000195 -0.000000278 38 1 0.000000002 -0.000000324 -0.000000146 39 1 0.000000465 -0.000000422 0.000000025 40 1 0.000001351 -0.000000263 0.000000476 41 1 0.000000873 -0.000000171 0.000000308 42 1 0.000000045 -0.000000427 -0.000000162 43 1 -0.000000324 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000010 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= 1.77D-11 DEPred=-5.12D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.52342280D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 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0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00003 0.00003 -3.09444 D80 0.04733 0.00000 0.00000 0.00003 0.00003 0.04736 D81 0.05648 0.00000 0.00000 0.00004 0.00004 0.05651 D82 -3.08491 0.00000 0.00000 0.00003 0.00003 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000022 0.000004 NO Predicted change in Energy=-1.900666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377606 3 9 0 2.907621 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456856 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414304 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080264 6.424620 12.164966 27 6 0 0.738718 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770126 9.173889 12.576463 30 6 0 1.111115 8.694465 11.319397 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503272 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281966 10.036601 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614397 4.611564 9.978873 38 1 0 1.200914 5.356513 12.025066 39 1 0 0.594941 6.199628 14.246745 40 1 0 0.648806 10.238582 12.741188 41 1 0 1.257400 9.383459 10.496439 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929851 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960996 8.844522 7.186478 7.080605 39 H 6.762143 12.963929 10.500011 9.468112 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460672 5.975848 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152601 10.589518 9.435350 4.086544 5.639627 39 H 13.423666 12.658926 11.586511 5.835936 3.498547 40 H 12.710136 11.288984 10.584228 4.868848 3.501103 41 H 10.255158 8.880149 8.145747 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239141 9.476273 10.435230 40 H 12.512529 11.523823 9.152577 8.458813 9.015588 41 H 10.079262 9.076886 6.726604 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141979 5.531509 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457411 6.354257 25 C 7.921763 8.924993 9.178727 8.497320 7.470784 26 C 9.045347 10.084799 10.431878 9.819793 8.784988 27 C 10.274673 11.252017 11.508874 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086746 10.193734 10.677970 10.154981 9.078648 39 H 11.153716 12.155229 12.472556 11.858513 10.868315 40 H 9.988830 10.704915 10.538353 9.652470 8.885885 41 H 7.582832 8.384228 8.311531 7.435877 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288493 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760519 3.459560 5.192564 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029299 10.313614 10.695878 9.865570 8.517191 35 H 11.285627 12.318084 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692821 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913834 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233194 7.071234 10.193284 38 H 4.586665 12.542891 9.258091 8.942292 11.559316 39 H 2.679547 14.679765 11.596364 11.124737 13.283164 40 H 2.681472 13.369768 11.384308 10.380575 11.221586 41 H 4.602936 10.954600 8.963121 7.968224 9.091452 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491998 10.401388 8.889886 43 H 3.311284 6.023455 7.659254 9.766447 9.016703 41 42 43 41 H 0.000000 42 H 6.527420 0.000000 43 H 6.649695 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858901740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000093 -0.000000265 2 9 -0.000000668 0.000001284 0.000000261 3 9 0.000000409 0.000000023 0.000000185 4 8 -0.000000649 0.000000076 -0.000000253 5 1 -0.000000709 0.000000335 -0.000000168 6 7 -0.000000997 -0.000000208 -0.000000527 7 7 -0.000000362 -0.000000219 -0.000000252 8 7 -0.000000482 -0.000000291 -0.000000355 9 7 0.000000235 -0.000000130 0.000000055 10 7 0.000001442 -0.000000452 0.000000426 11 6 -0.000000665 -0.000000205 -0.000000357 12 6 -0.000000887 -0.000000279 -0.000000492 13 6 -0.000000244 -0.000000331 -0.000000263 14 6 -0.000000280 0.000000004 -0.000000103 15 6 -0.000000184 0.000000390 0.000000077 16 6 -0.000000464 0.000000672 0.000000101 17 6 -0.000000385 0.000000976 0.000000265 18 6 -0.000000028 0.000000989 0.000000413 19 6 0.000000266 0.000000693 0.000000416 20 6 0.000000219 0.000000382 0.000000261 21 6 0.000000017 -0.000000023 -0.000000007 22 6 -0.000000046 -0.000000096 -0.000000057 23 6 -0.000000269 -0.000000171 -0.000000195 24 6 0.000000140 -0.000000178 -0.000000020 25 6 0.000000397 -0.000000239 0.000000063 26 6 0.000000286 -0.000000307 -0.000000008 27 6 0.000000551 -0.000000377 0.000000074 28 6 0.000000946 -0.000000350 0.000000246 29 6 0.000001066 -0.000000279 0.000000335 30 6 0.000000788 -0.000000230 0.000000250 31 6 0.000001209 -0.000000402 0.000000365 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001051 -0.000000315 -0.000000591 34 1 -0.000000757 0.000000692 -0.000000032 35 1 0.000000034 0.000001257 0.000000551 36 1 0.000000311 -0.000000060 0.000000116 37 1 -0.000000436 -0.000000206 -0.000000280 38 1 -0.000000014 -0.000000329 -0.000000142 39 1 0.000000463 -0.000000424 0.000000022 40 1 0.000001357 -0.000000265 0.000000476 41 1 0.000000879 -0.000000169 0.000000310 42 1 0.000000043 -0.000000427 -0.000000167 43 1 -0.000000327 -0.000000579 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 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 0.000000007 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= -4.55D-13 DEPred=-1.90D-12 R= 2.39D-01 Trust test= 2.39D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.05477384D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002073 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 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2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00003 -0.00003 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00003 -0.00003 0.04733 D81 0.05651 -0.00000 0.00000 -0.00003 -0.00003 0.05648 D82 -3.08487 -0.00000 0.00000 -0.00003 -0.00003 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.607461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178114 5.331332 7.730135 2 9 0 -0.352827 7.444785 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678596 5.922072 5.014925 5 1 0 1.729883 5.728160 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522914 8 7 0 4.759210 7.181689 3.479120 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158449 15.995529 11 6 0 5.252192 7.403804 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413919 3.174356 17 6 0 0.426765 8.133827 2.247580 18 6 0 0.414292 9.532600 2.229130 19 6 0 1.242967 10.213559 3.107059 20 6 0 2.014226 9.506324 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175591 7.115836 7.593917 23 6 0 1.757075 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080228 6.424618 12.164958 27 6 0 0.738679 6.893830 13.426693 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770159 9.173892 12.576469 30 6 0 1.111150 8.694467 11.319403 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478905 7.860739 0.503266 33 1 0 4.821125 5.044707 3.509832 34 1 0 1.144098 6.332377 3.136369 35 1 0 -0.281983 10.036586 1.560102 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614410 4.611563 9.978875 38 1 0 1.200848 5.356509 12.025052 39 1 0 0.594873 6.199625 14.246729 40 1 0 0.648866 10.238588 12.741199 41 1 0 1.257464 9.383463 10.496452 42 1 0 4.635618 8.596734 4.966886 43 1 0 4.951819 6.938781 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720960 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634525 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852688 7.098530 6.394726 6.340076 26 C 4.697689 10.929828 8.457951 7.343725 7.253719 27 C 6.079815 12.110954 9.474138 8.687085 8.590033 28 C 6.791823 12.325306 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915312 7.063251 7.031748 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522701 5.652895 6.212153 33 H 4.987847 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404769 10.960962 8.844526 7.186479 7.080594 39 H 6.762144 12.963898 10.500013 9.468112 9.353788 40 H 7.178477 11.744776 8.248861 9.080057 9.046622 41 H 4.991981 9.460691 5.975842 6.636866 6.639389 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997686 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925844 13.779596 19 C 5.956204 4.300385 4.657749 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533179 9.463184 3.728838 4.841880 27 C 12.632749 11.758221 10.733208 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838348 9.618447 8.778775 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103006 7.856581 14.463838 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152617 10.589535 9.435369 4.086545 5.639627 39 H 13.423679 12.658939 11.586526 5.835936 3.498547 40 H 12.710128 11.288973 10.584218 4.868846 3.501103 41 H 10.255147 8.880135 8.145734 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533761 10.009443 8.122232 7.327448 8.305869 27 C 12.802695 11.334575 9.360038 8.589732 9.505041 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774228 9.609998 7.357414 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542053 5.707944 6.866737 38 H 11.501812 9.841140 8.166765 7.374751 8.443099 39 H 13.664614 12.114045 10.239157 9.476275 10.435221 40 H 12.512519 11.523815 9.152566 8.458810 9.015590 41 H 10.079250 9.076874 6.726589 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612396 7.703786 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497315 7.470780 26 C 9.045333 10.084781 10.431860 9.819780 8.784981 27 C 10.274660 11.251998 11.508856 10.852178 9.873015 28 C 10.517024 11.393831 11.480827 10.730039 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709085 12.735151 11.964341 11.117824 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086726 10.193707 10.677944 10.154964 9.078639 39 H 11.153698 12.155204 12.472531 11.858497 10.868306 40 H 9.988837 10.704924 10.538361 9.652473 8.885885 41 H 7.582843 8.384244 8.311545 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546149 13.799261 14.025713 13.025317 11.694494 33 H 9.529411 10.882544 11.446185 10.754739 9.384779 34 H 9.029286 10.313601 10.695872 9.865573 8.517195 35 H 11.285605 12.318062 12.237835 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280085 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316918 9.468599 9.579065 8.554568 7.265391 43 H 7.692840 8.944022 9.302261 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913834 0.000000 35 H 13.449738 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542905 9.258110 8.942271 11.559285 39 H 2.679547 14.679777 11.596379 11.124719 13.283134 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954588 8.963110 7.968237 9.091469 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492020 10.401406 8.889872 43 H 3.311283 6.023460 7.659285 9.766471 9.016689 41 42 43 41 H 0.000000 42 H 6.527401 0.000000 43 H 6.649675 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859909511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2342. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000109 -0.000000257 2 9 -0.000000660 0.000001296 0.000000274 3 9 0.000000441 0.000000039 0.000000207 4 8 -0.000000656 0.000000078 -0.000000245 5 1 -0.000000700 0.000000339 -0.000000157 6 7 -0.000000998 -0.000000220 -0.000000511 7 7 -0.000000343 -0.000000236 -0.000000269 8 7 -0.000000509 -0.000000300 -0.000000322 9 7 0.000000247 -0.000000141 0.000000054 10 7 0.000001436 -0.000000449 0.000000437 11 6 -0.000000666 -0.000000172 -0.000000381 12 6 -0.000000868 -0.000000283 -0.000000512 13 6 -0.000000243 -0.000000354 -0.000000241 14 6 -0.000000265 0.000000012 -0.000000103 15 6 -0.000000181 0.000000398 0.000000081 16 6 -0.000000479 0.000000690 0.000000078 17 6 -0.000000392 0.000000963 0.000000246 18 6 -0.000000014 0.000001000 0.000000418 19 6 0.000000284 0.000000655 0.000000428 20 6 0.000000150 0.000000383 0.000000222 21 6 0.000000012 -0.000000054 -0.000000009 22 6 -0.000000044 -0.000000053 -0.000000064 23 6 -0.000000278 -0.000000163 -0.000000183 24 6 0.000000109 -0.000000186 -0.000000028 25 6 0.000000407 -0.000000247 0.000000075 26 6 0.000000295 -0.000000311 -0.000000021 27 6 0.000000563 -0.000000372 0.000000086 28 6 0.000000939 -0.000000348 0.000000251 29 6 0.000001047 -0.000000273 0.000000331 30 6 0.000000785 -0.000000231 0.000000247 31 6 0.000001220 -0.000000406 0.000000351 32 1 -0.000000652 -0.000000141 -0.000000347 33 1 -0.000001054 -0.000000302 -0.000000590 34 1 -0.000000755 0.000000696 -0.000000024 35 1 0.000000031 0.000001250 0.000000550 36 1 0.000000313 -0.000000054 0.000000105 37 1 -0.000000432 -0.000000204 -0.000000276 38 1 0.000000001 -0.000000328 -0.000000145 39 1 0.000000469 -0.000000422 0.000000021 40 1 0.000001350 -0.000000270 0.000000473 41 1 0.000000872 -0.000000170 0.000000305 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 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= -2.73D-12 DEPred=-1.61D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.06536111D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05648 0.00000 0.00000 0.00005 0.00005 0.05653 D82 -3.08490 0.00000 0.00000 0.00005 0.00005 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.496594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331333 7.730132 2 9 0 -0.352819 7.444807 1.377602 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729867 5.728166 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960974 8.133027 2.522920 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995535 11 6 0 5.252198 7.403791 1.456858 12 6 0 4.934361 5.954314 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174348 17 6 0 0.426774 8.133844 2.247570 18 6 0 0.414310 9.532617 2.229121 19 6 0 1.242986 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757062 5.490076 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080282 6.424620 12.164970 27 6 0 0.738736 6.893831 13.426707 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770110 9.173887 12.576460 30 6 0 1.111098 8.694464 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860725 0.503275 33 1 0 4.821110 5.044695 3.509837 34 1 0 1.144092 6.332389 3.136361 35 1 0 -0.281959 10.036609 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614390 4.611565 9.978872 38 1 0 1.200946 5.356515 12.025073 39 1 0 0.594974 6.199629 14.246753 40 1 0 0.648777 10.238579 12.741183 41 1 0 1.257370 9.383457 10.496432 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951808 6.938768 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720976 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697687 10.929861 8.457949 7.343725 7.253729 27 C 6.079814 12.110987 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401846 30 C 5.033084 10.126397 6.915317 7.063251 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129185 38 H 4.404767 10.961012 8.844520 7.186478 7.080610 39 H 6.762142 12.963943 10.500011 9.468112 9.353801 40 H 7.178476 11.744757 8.248870 9.080057 9.046612 41 H 4.991981 9.460663 5.975852 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556485 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794630 18 C 5.985901 4.766269 5.095837 6.925851 13.779611 19 C 5.956205 4.300385 4.657749 6.205517 12.996924 20 C 5.277268 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311252 10.533165 9.463167 3.728837 4.841880 27 C 12.632735 11.758209 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830939 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463857 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152592 10.589510 9.435341 4.086543 5.639627 39 H 13.423659 12.658920 11.586504 5.835936 3.498547 40 H 12.710140 11.288989 10.584233 4.868848 3.501103 41 H 10.255163 8.880155 8.145754 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902263 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428732 9.044102 6.999567 6.188548 7.093478 26 C 11.533748 10.009426 8.122213 7.327445 8.305880 27 C 12.802683 11.334560 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700762 7.966992 8.645798 30 C 10.774236 9.610004 7.357423 6.590910 7.312684 31 C 14.452294 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542048 5.707943 6.866741 38 H 11.501789 9.841113 8.166735 7.374746 8.443113 39 H 13.664595 12.114024 10.239133 9.476272 10.435235 40 H 12.512534 11.523827 9.152583 8.458814 9.015587 41 H 10.079268 9.076891 6.726612 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045353 10.084808 10.431887 9.819799 8.784991 27 C 10.274679 11.252025 11.508883 10.852197 9.873025 28 C 10.517034 11.393844 11.480841 10.730050 9.831535 29 C 9.573851 10.386797 10.359668 9.538040 8.681084 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087663 5.351759 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258271 8.873685 7.743909 38 H 9.086755 10.193746 10.677982 10.154989 9.078652 39 H 11.153724 12.155241 12.472567 11.858522 10.868319 40 H 9.988827 10.704911 10.538349 9.652468 8.885885 41 H 7.582826 8.384221 8.311524 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694503 33 H 9.529393 10.882527 11.446179 10.754743 9.384784 34 H 9.029306 10.313620 10.695880 9.865569 8.517189 35 H 11.285638 12.318095 12.237853 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316898 9.468581 9.579061 8.554579 7.265403 43 H 7.692812 8.943996 9.302252 8.487192 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449756 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542884 9.258081 8.942302 11.559331 39 H 2.679547 14.679760 11.596356 11.124746 13.283178 40 H 2.681472 13.369773 11.384311 10.380571 11.221581 41 H 4.602936 10.954605 8.963126 7.968218 9.091443 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491987 10.401380 8.889893 43 H 3.311284 6.023452 7.659240 9.766436 9.016710 41 42 43 41 H 0.000000 42 H 6.527430 0.000000 43 H 6.649705 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858515784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000043 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000089 -0.000000269 2 9 -0.000000668 0.000001286 0.000000262 3 9 0.000000404 0.000000021 0.000000183 4 8 -0.000000648 0.000000082 -0.000000252 5 1 -0.000000712 0.000000331 -0.000000170 6 7 -0.000000997 -0.000000215 -0.000000531 7 7 -0.000000365 -0.000000218 -0.000000250 8 7 -0.000000475 -0.000000294 -0.000000359 9 7 0.000000239 -0.000000114 0.000000042 10 7 0.000001441 -0.000000448 0.000000437 11 6 -0.000000665 -0.000000205 -0.000000351 12 6 -0.000000891 -0.000000270 -0.000000491 13 6 -0.000000250 -0.000000331 -0.000000262 14 6 -0.000000281 0.000000016 -0.000000109 15 6 -0.000000192 0.000000379 0.000000069 16 6 -0.000000455 0.000000676 0.000000112 17 6 -0.000000380 0.000000996 0.000000268 18 6 -0.000000025 0.000000992 0.000000423 19 6 0.000000249 0.000000673 0.000000396 20 6 0.000000229 0.000000383 0.000000269 21 6 0.000000019 -0.000000018 -0.000000006 22 6 -0.000000047 -0.000000107 -0.000000058 23 6 -0.000000270 -0.000000185 -0.000000200 24 6 0.000000140 -0.000000175 -0.000000014 25 6 0.000000396 -0.000000236 0.000000062 26 6 0.000000285 -0.000000313 0.000000009 27 6 0.000000547 -0.000000348 0.000000082 28 6 0.000000941 -0.000000343 0.000000269 29 6 0.000001061 -0.000000297 0.000000361 30 6 0.000000786 -0.000000215 0.000000253 31 6 0.000001222 -0.000000424 0.000000308 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000316 -0.000000592 34 1 -0.000000758 0.000000693 -0.000000033 35 1 0.000000040 0.000001254 0.000000555 36 1 0.000000310 -0.000000061 0.000000118 37 1 -0.000000437 -0.000000214 -0.000000275 38 1 -0.000000014 -0.000000334 -0.000000145 39 1 0.000000466 -0.000000424 0.000000014 40 1 0.000001358 -0.000000268 0.000000470 41 1 0.000000880 -0.000000170 0.000000306 42 1 0.000000044 -0.000000428 -0.000000166 43 1 -0.000000328 -0.000000579 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000485 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 0.000000008 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= -2.05D-11 DEPred=-3.50D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.03035963D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00003 -0.00003 -3.09445 D80 0.04738 -0.00000 0.00000 -0.00003 -0.00003 0.04735 D81 0.05653 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000018 0.000004 NO Predicted change in Energy=-1.284371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178108 5.331332 7.730134 2 9 0 -0.352824 7.444794 1.377610 3 9 0 2.907619 10.175719 4.807865 4 8 0 2.678590 5.922072 5.014924 5 1 0 1.729877 5.728162 4.974035 6 7 0 5.251785 6.053660 1.657570 7 7 0 4.960970 8.133034 2.522916 8 7 0 4.759209 7.181684 3.479122 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403798 1.456853 12 6 0 4.934366 5.954321 2.939270 13 6 0 4.383982 7.547947 4.830522 14 6 0 2.867210 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426769 8.133834 2.247576 18 6 0 0.414299 9.532607 2.229126 19 6 0 1.242975 10.213564 3.107057 20 6 0 2.014230 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175587 7.115836 7.593916 23 6 0 1.757070 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080249 6.424619 12.164963 27 6 0 0.738702 6.893830 13.426699 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770139 9.173890 12.576465 30 6 0 1.111129 8.694466 11.319399 31 6 0 0.228222 8.761945 14.939582 32 1 0 5.478910 7.860733 0.503270 33 1 0 4.821119 5.044702 3.509834 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281973 10.036595 1.560098 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614402 4.611564 9.978874 38 1 0 1.200887 5.356511 12.025060 39 1 0 0.594913 6.199627 14.246739 40 1 0 0.648830 10.238584 12.741193 41 1 0 1.257426 9.383461 10.496444 42 1 0 4.635618 8.596730 4.966888 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720966 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490217 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852693 7.098531 6.394726 6.340077 26 C 4.697688 10.929841 8.457950 7.343725 7.253723 27 C 6.079814 12.110967 9.474138 8.687085 8.590037 28 C 6.791823 12.325311 9.328917 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401850 30 C 5.033084 10.126401 6.915314 7.063251 7.031746 31 C 8.218717 13.638166 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267087 7.705295 5.243160 5.129184 38 H 4.404769 10.960982 8.844524 7.186479 7.080601 39 H 6.762143 12.963916 10.500012 9.468112 9.353793 40 H 7.178476 11.744768 8.248864 9.080057 9.046618 41 H 4.991981 9.460680 5.975846 6.636865 6.639383 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670247 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676112 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779602 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533173 9.463177 3.728837 4.841880 27 C 12.632743 11.758217 10.733202 4.873960 3.516092 28 C 13.050341 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941677 10.131299 4.231624 3.518079 30 C 10.838350 9.618451 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463845 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152607 10.589525 9.435358 4.086545 5.639627 39 H 13.423671 12.658931 11.586517 5.835936 3.498547 40 H 12.710133 11.288980 10.584224 4.868847 3.501103 41 H 10.255153 8.880143 8.145742 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093475 26 C 11.533756 10.009436 8.122224 7.327447 8.305873 27 C 12.802690 11.334569 9.360031 8.589732 9.505045 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542052 5.707943 6.866739 38 H 11.501803 9.841129 8.166753 7.374749 8.443105 39 H 13.664606 12.114037 10.239148 9.476274 10.435226 40 H 12.512525 11.523820 9.152573 8.458811 9.015589 41 H 10.079257 9.076881 6.726598 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457410 6.354256 25 C 7.921761 8.924989 9.178724 8.497318 7.470782 26 C 9.045341 10.084791 10.431870 9.819788 8.784985 27 C 10.274667 11.252009 11.508866 10.852185 9.873019 28 C 10.517028 11.393836 11.480832 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879747 12.709090 12.735157 11.964345 11.117827 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578451 9.258266 8.873681 7.743907 38 H 9.086737 10.193723 10.677959 10.154974 9.078644 39 H 11.153708 12.155219 12.472545 11.858507 10.868311 40 H 9.988832 10.704918 10.538356 9.652471 8.885885 41 H 7.582836 8.384234 8.311537 7.435880 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288493 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260538 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912721 7.107878 43 H 2.760519 3.459561 5.192566 5.362189 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799257 14.025713 13.025320 11.694498 33 H 9.529403 10.882537 11.446182 10.754740 9.384781 34 H 9.029294 10.313608 10.695875 9.865571 8.517192 35 H 11.285618 12.318075 12.237842 11.100070 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316910 9.468592 9.579063 8.554573 7.265396 43 H 7.692829 8.944012 9.302258 8.487187 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085426 5.297137 3.913834 0.000000 35 H 13.449745 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193282 38 H 4.586665 12.542897 9.258098 8.942283 11.559303 39 H 2.679547 14.679770 11.596370 11.124730 13.283152 40 H 2.681472 13.369765 11.384304 10.380578 11.221590 41 H 4.602936 10.954595 8.963116 7.968229 9.091458 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562817 6.342405 4.965103 4.310772 0.000000 41 H 4.130468 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492007 10.401396 8.889881 43 H 3.311284 6.023457 7.659267 9.766457 9.016697 41 42 43 41 H 0.000000 42 H 6.527413 0.000000 43 H 6.649687 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859489706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3345 1790. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000101 -0.000000254 2 9 -0.000000661 0.000001294 0.000000274 3 9 0.000000468 0.000000062 0.000000232 4 8 -0.000000655 0.000000084 -0.000000244 5 1 -0.000000704 0.000000334 -0.000000158 6 7 -0.000000996 -0.000000210 -0.000000527 7 7 -0.000000347 -0.000000252 -0.000000254 8 7 -0.000000506 -0.000000285 -0.000000327 9 7 0.000000248 -0.000000130 0.000000045 10 7 0.000001438 -0.000000451 0.000000433 11 6 -0.000000665 -0.000000181 -0.000000383 12 6 -0.000000872 -0.000000270 -0.000000501 13 6 -0.000000244 -0.000000360 -0.000000255 14 6 -0.000000266 0.000000029 -0.000000115 15 6 -0.000000183 0.000000351 0.000000081 16 6 -0.000000473 0.000000696 0.000000084 17 6 -0.000000381 0.000000993 0.000000256 18 6 -0.000000013 0.000000993 0.000000423 19 6 0.000000251 0.000000660 0.000000392 20 6 0.000000135 0.000000364 0.000000214 21 6 0.000000013 -0.000000055 -0.000000014 22 6 -0.000000047 -0.000000069 -0.000000053 23 6 -0.000000276 -0.000000174 -0.000000191 24 6 0.000000111 -0.000000186 -0.000000029 25 6 0.000000406 -0.000000244 0.000000076 26 6 0.000000292 -0.000000320 -0.000000011 27 6 0.000000559 -0.000000361 0.000000088 28 6 0.000000937 -0.000000352 0.000000265 29 6 0.000001050 -0.000000279 0.000000339 30 6 0.000000789 -0.000000222 0.000000240 31 6 0.000001221 -0.000000408 0.000000346 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001053 -0.000000310 -0.000000588 34 1 -0.000000756 0.000000701 -0.000000024 35 1 0.000000039 0.000001245 0.000000559 36 1 0.000000313 -0.000000051 0.000000108 37 1 -0.000000432 -0.000000204 -0.000000274 38 1 -0.000000001 -0.000000330 -0.000000148 39 1 0.000000468 -0.000000423 0.000000017 40 1 0.000001353 -0.000000267 0.000000471 41 1 0.000000874 -0.000000172 0.000000305 42 1 0.000000046 -0.000000428 -0.000000164 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000006 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= -7.73D-12 DEPred=-1.28D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.22242512D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00003 0.00003 -3.09442 D80 0.04735 0.00000 0.00000 0.00003 0.00003 0.04737 D81 0.05650 0.00000 0.00000 0.00003 0.00003 0.05653 D82 -3.08489 0.00000 0.00000 0.00003 0.00003 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.102671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331333 7.730132 2 9 0 -0.352819 7.444807 1.377603 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678581 5.922073 5.014922 5 1 0 1.729867 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657573 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759208 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995534 11 6 0 5.252198 7.403791 1.456857 12 6 0 4.934361 5.954314 2.939273 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426774 8.133843 2.247570 18 6 0 0.414309 9.532617 2.229121 19 6 0 1.242985 10.213570 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757063 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080279 6.424620 12.164970 27 6 0 0.738734 6.893831 13.426707 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770112 9.173887 12.576460 30 6 0 1.111100 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478917 7.860725 0.503274 33 1 0 4.821111 5.044696 3.509836 34 1 0 1.144093 6.332389 3.136361 35 1 0 -0.281960 10.036608 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614391 4.611565 9.978872 38 1 0 1.200942 5.356515 12.025072 39 1 0 0.594969 6.199629 14.246752 40 1 0 0.648780 10.238580 12.741183 41 1 0 1.257374 9.383458 10.496433 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951808 6.938769 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274543 10 N 9.379017 14.720975 11.618802 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490222 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697688 10.929860 8.457949 7.343725 7.253729 27 C 6.079814 12.110985 9.474138 8.687085 8.590041 28 C 6.791822 12.325320 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401847 30 C 5.033084 10.126397 6.915317 7.063251 7.031742 31 C 8.218716 13.638175 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129185 38 H 4.404767 10.961010 8.844521 7.186478 7.080610 39 H 6.762143 12.963941 10.500011 9.468113 9.353801 40 H 7.178476 11.744758 8.248869 9.080057 9.046613 41 H 4.991981 9.460664 5.975851 6.636865 6.639376 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132024 16 C 4.560272 3.911295 3.607674 5.631028 12.997695 17 C 5.287344 4.542553 4.603621 6.676115 13.794629 18 C 5.985901 4.766269 5.095837 6.925850 13.779610 19 C 5.956205 4.300385 4.657749 6.205517 12.996923 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320426 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533165 9.463168 3.728837 4.841880 27 C 12.632736 11.758209 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022340 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856588 14.463856 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898963 7.664337 3.347441 7.724820 38 H 11.152594 10.589512 9.435342 4.086543 5.639627 39 H 13.423660 12.658920 11.586505 5.835936 3.498547 40 H 12.710140 11.288989 10.584233 4.868848 3.501103 41 H 10.255162 8.880154 8.145753 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533748 10.009427 8.122214 7.327446 8.305879 27 C 12.802684 11.334560 9.360022 8.589731 9.505051 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700762 7.966992 8.645798 30 C 10.774235 9.610004 7.357423 6.590910 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501790 9.841114 8.166736 7.374746 8.443113 39 H 13.664596 12.114025 10.239135 9.476272 10.435234 40 H 12.512533 11.523827 9.152582 8.458814 9.015587 41 H 10.079267 9.076890 6.726611 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857963 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921765 8.924996 9.178730 8.497323 7.470785 26 C 9.045352 10.084807 10.431886 9.819798 8.784990 27 C 10.274678 11.252024 11.508882 10.852196 9.873025 28 C 10.517033 11.393843 11.480840 10.730050 9.831535 29 C 9.573851 10.386797 10.359667 9.538039 8.681084 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879752 12.709098 12.735166 11.964352 11.117831 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086754 10.193745 10.677980 10.154988 9.078651 39 H 11.153723 12.155239 12.472565 11.858520 10.868318 40 H 9.988827 10.704911 10.538349 9.652468 8.885885 41 H 7.582826 8.384222 8.311525 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288492 6.624128 7.230803 8.677643 34 H 3.900276 4.641934 6.315943 6.646487 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025712 13.025324 11.694502 33 H 9.529394 10.882528 11.446179 10.754743 9.384784 34 H 9.029305 10.313619 10.695880 9.865569 8.517189 35 H 11.285636 12.318093 12.237852 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468582 9.579061 8.554578 7.265403 43 H 7.692813 8.943998 9.302253 8.487192 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085430 5.297137 3.913835 0.000000 35 H 13.449755 6.248122 7.400137 4.270771 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071235 10.193287 38 H 4.586665 12.542885 9.258082 8.942300 11.559329 39 H 2.679547 14.679760 11.596357 11.124745 13.283176 40 H 2.681472 13.369773 11.384311 10.380571 11.221581 41 H 4.602936 10.954605 8.963125 7.968219 9.091444 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491989 10.401381 8.889893 43 H 3.311284 6.023453 7.659242 9.766437 9.016709 41 42 43 41 H 0.000000 42 H 6.527429 0.000000 43 H 6.649704 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858669315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3297 3275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000087 -0.000000259 2 9 -0.000000667 0.000001284 0.000000263 3 9 0.000000440 0.000000047 0.000000212 4 8 -0.000000647 0.000000083 -0.000000250 5 1 -0.000000713 0.000000330 -0.000000167 6 7 -0.000000997 -0.000000208 -0.000000532 7 7 -0.000000362 -0.000000231 -0.000000244 8 7 -0.000000482 -0.000000285 -0.000000357 9 7 0.000000239 -0.000000121 0.000000045 10 7 0.000001442 -0.000000452 0.000000425 11 6 -0.000000665 -0.000000203 -0.000000361 12 6 -0.000000886 -0.000000271 -0.000000488 13 6 -0.000000249 -0.000000339 -0.000000266 14 6 -0.000000278 0.000000028 -0.000000115 15 6 -0.000000184 0.000000348 0.000000081 16 6 -0.000000459 0.000000681 0.000000105 17 6 -0.000000379 0.000001006 0.000000267 18 6 -0.000000024 0.000000985 0.000000420 19 6 0.000000238 0.000000688 0.000000383 20 6 0.000000191 0.000000361 0.000000245 21 6 0.000000018 -0.000000030 -0.000000013 22 6 -0.000000049 -0.000000104 -0.000000048 23 6 -0.000000268 -0.000000181 -0.000000201 24 6 0.000000136 -0.000000181 -0.000000022 25 6 0.000000397 -0.000000238 0.000000066 26 6 0.000000284 -0.000000316 -0.000000001 27 6 0.000000548 -0.000000363 0.000000079 28 6 0.000000942 -0.000000352 0.000000262 29 6 0.000001065 -0.000000285 0.000000345 30 6 0.000000792 -0.000000222 0.000000244 31 6 0.000001214 -0.000000407 0.000000350 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000315 -0.000000591 34 1 -0.000000758 0.000000697 -0.000000031 35 1 0.000000042 0.000001250 0.000000559 36 1 0.000000311 -0.000000056 0.000000117 37 1 -0.000000436 -0.000000207 -0.000000277 38 1 -0.000000014 -0.000000331 -0.000000145 39 1 0.000000463 -0.000000425 0.000000017 40 1 0.000001359 -0.000000264 0.000000473 41 1 0.000000881 -0.000000170 0.000000308 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000579 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000007 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= 2.64D-11 DEPred=-1.10D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.39154690D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00004 -0.00004 -3.09446 D80 0.04737 -0.00000 0.00000 -0.00004 -0.00004 0.04734 D81 0.05653 -0.00000 0.00000 -0.00004 -0.00004 0.05649 D82 -3.08486 -0.00000 0.00000 -0.00004 -0.00004 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.365894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730135 2 9 0 -0.352826 7.444788 1.377614 3 9 0 2.907616 10.175719 4.807864 4 8 0 2.678594 5.922072 5.014925 5 1 0 1.729881 5.728161 4.974036 6 7 0 5.251785 6.053664 1.657568 7 7 0 4.960968 8.133038 2.522914 8 7 0 4.759210 7.181687 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058494 9.158449 15.995529 11 6 0 5.252192 7.403802 1.456851 12 6 0 4.934368 5.954324 2.939268 13 6 0 4.383983 7.547950 4.830521 14 6 0 2.867212 7.325246 5.116054 15 6 0 1.980875 8.110979 4.082106 16 6 0 1.171941 7.413920 3.174355 17 6 0 0.426766 8.133829 2.247578 18 6 0 0.414295 9.532602 2.229129 19 6 0 1.242970 10.213561 3.107059 20 6 0 2.014227 9.506325 3.991425 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175590 7.115836 7.593917 23 6 0 1.757073 5.490074 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080235 6.424618 12.164959 27 6 0 0.738687 6.893830 13.426695 28 6 0 0.581022 8.273690 13.639508 29 6 0 0.770152 9.173892 12.576467 30 6 0 1.111143 8.694467 11.319402 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478906 7.860737 0.503267 33 1 0 4.821123 5.044705 3.509833 34 1 0 1.144097 6.332379 3.136368 35 1 0 -0.281979 10.036589 1.560101 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614407 4.611563 9.978874 38 1 0 1.200861 5.356510 12.025054 39 1 0 0.594886 6.199626 14.246733 40 1 0 0.648854 10.238587 12.741197 41 1 0 1.257451 9.383462 10.496449 42 1 0 4.635618 8.596732 4.966886 43 1 0 4.951817 6.938780 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720962 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490214 6.637305 4.468329 4.398299 24 C 2.575641 8.621214 6.095162 4.931405 4.900138 25 C 4.010474 9.852689 7.098530 6.394726 6.340077 26 C 4.697689 10.929832 8.457951 7.343725 7.253721 27 C 6.079815 12.110958 9.474138 8.687085 8.590034 28 C 6.791823 12.325307 9.328917 9.182231 9.104395 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031748 31 C 8.218717 13.638162 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705295 5.243160 5.129184 38 H 4.404769 10.960969 8.844525 7.186479 7.080596 39 H 6.762144 12.963904 10.500013 9.468112 9.353790 40 H 7.178476 11.744773 8.248862 9.080057 9.046621 41 H 4.991981 9.460687 5.975844 6.636865 6.639387 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631024 12.997687 17 C 5.287344 4.542554 4.603622 6.676110 13.794618 18 C 5.985901 4.766270 5.095838 6.925844 13.779597 19 C 5.956204 4.300385 4.657749 6.205512 12.996913 20 C 5.277266 3.567313 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012674 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311265 10.533177 9.463182 3.728838 4.841880 27 C 12.632747 11.758220 10.733206 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941675 10.131297 4.231623 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264645 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103006 7.856582 14.463840 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152614 10.589532 9.435365 4.086545 5.639627 39 H 13.423676 12.658936 11.586523 5.835936 3.498547 40 H 12.710129 11.288975 10.584220 4.868846 3.501103 41 H 10.255149 8.880138 8.145737 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856055 7.184084 5.630655 4.760318 5.902260 24 C 9.063243 7.617461 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533759 10.009440 8.122229 7.327448 8.305871 27 C 12.802694 11.334573 9.360035 8.589732 9.505043 28 C 13.076455 11.782454 9.622238 8.875555 9.660746 29 C 12.118901 10.980980 8.700755 7.966989 8.645798 30 C 10.774229 9.609999 7.357415 6.590908 7.312684 31 C 14.452295 13.192349 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501809 9.841137 8.166761 7.374750 8.443101 39 H 13.664611 12.114042 10.239154 9.476275 10.435223 40 H 12.512521 11.523816 9.152568 8.458810 9.015590 41 H 10.079253 9.076877 6.726592 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531508 4.326479 23 C 6.509807 7.708973 8.311269 7.857958 6.714188 24 C 6.612397 7.703787 8.076880 7.457408 6.354255 25 C 7.921759 8.924987 9.178721 8.497316 7.470781 26 C 9.045336 10.084784 10.431863 9.819783 8.784982 27 C 10.274662 11.252002 11.508859 10.852180 9.873016 28 C 10.517025 11.393833 11.480828 10.730040 9.831529 29 C 9.573853 10.386799 10.359668 9.538038 8.681082 30 C 8.245319 9.114860 9.155388 8.352700 7.427914 31 C 11.879744 12.709086 12.735153 11.964342 11.117825 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086730 10.193712 10.677949 10.154968 9.078641 39 H 11.153701 12.155209 12.472536 11.858500 10.868308 40 H 9.988835 10.704922 10.538359 9.652472 8.885885 41 H 7.582840 8.384240 8.311542 7.435883 6.550048 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900334 10.063747 11.410332 33 H 4.675926 5.288494 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315938 6.646481 8.020024 35 H 6.056507 7.139845 9.260535 8.993831 10.036151 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459562 5.192569 5.362192 6.677262 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546147 13.799260 14.025713 13.025318 11.694496 33 H 9.529408 10.882542 11.446184 10.754739 9.384780 34 H 9.029288 10.313604 10.695873 9.865572 8.517194 35 H 11.285610 12.318066 12.237837 11.100070 9.949173 36 H 6.272664 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316916 9.468596 9.579064 8.554570 7.265393 43 H 7.692836 8.944018 9.302260 8.487184 7.160044 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085424 5.297137 3.913834 0.000000 35 H 13.449740 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233197 7.071230 10.193279 38 H 4.586665 12.542903 9.258106 8.942276 11.559291 39 H 2.679547 14.679774 11.596376 11.124723 13.283140 40 H 2.681472 13.369760 11.384302 10.380581 11.221593 41 H 4.602936 10.954591 8.963112 7.968234 9.091465 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492016 10.401403 8.889875 43 H 3.311284 6.023459 7.659279 9.766467 9.016692 41 42 43 41 H 0.000000 42 H 6.527405 0.000000 43 H 6.649679 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859810931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2183 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000105 -0.000000270 2 9 -0.000000661 0.000001295 0.000000274 3 9 0.000000440 0.000000036 0.000000205 4 8 -0.000000659 0.000000073 -0.000000246 5 1 -0.000000697 0.000000342 -0.000000155 6 7 -0.000000997 -0.000000221 -0.000000512 7 7 -0.000000343 -0.000000241 -0.000000265 8 7 -0.000000510 -0.000000297 -0.000000326 9 7 0.000000247 -0.000000134 0.000000050 10 7 0.000001433 -0.000000446 0.000000445 11 6 -0.000000667 -0.000000167 -0.000000384 12 6 -0.000000868 -0.000000283 -0.000000507 13 6 -0.000000240 -0.000000354 -0.000000244 14 6 -0.000000264 0.000000006 -0.000000099 15 6 -0.000000183 0.000000414 0.000000078 16 6 -0.000000485 0.000000688 0.000000072 17 6 -0.000000391 0.000000958 0.000000248 18 6 -0.000000006 0.000001018 0.000000422 19 6 0.000000294 0.000000616 0.000000442 20 6 0.000000139 0.000000403 0.000000213 21 6 0.000000013 -0.000000051 -0.000000015 22 6 -0.000000043 -0.000000056 -0.000000067 23 6 -0.000000278 -0.000000165 -0.000000174 24 6 0.000000108 -0.000000190 -0.000000020 25 6 0.000000407 -0.000000246 0.000000076 26 6 0.000000292 -0.000000316 -0.000000013 27 6 0.000000561 -0.000000355 0.000000089 28 6 0.000000937 -0.000000344 0.000000258 29 6 0.000001046 -0.000000284 0.000000343 30 6 0.000000784 -0.000000224 0.000000252 31 6 0.000001229 -0.000000418 0.000000322 32 1 -0.000000653 -0.000000141 -0.000000347 33 1 -0.000001054 -0.000000302 -0.000000591 34 1 -0.000000755 0.000000696 -0.000000023 35 1 0.000000028 0.000001250 0.000000549 36 1 0.000000314 -0.000000053 0.000000105 37 1 -0.000000433 -0.000000207 -0.000000272 38 1 0.000000002 -0.000000329 -0.000000147 39 1 0.000000469 -0.000000423 0.000000019 40 1 0.000001352 -0.000000273 0.000000470 41 1 0.000000872 -0.000000170 0.000000303 42 1 0.000000044 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 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 DE= 9.09D-12 DEPred=-2.37D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.10911391D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002954 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05649 0.00000 0.00000 0.00005 0.00005 0.05654 D82 -3.08490 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.258866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444810 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251783 6.053651 1.657574 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383978 7.547940 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413932 3.174348 17 6 0 0.426775 8.133846 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242988 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080287 6.424621 12.164971 27 6 0 0.738742 6.893831 13.426709 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770105 9.173887 12.576459 30 6 0 1.111093 8.694463 11.319392 31 6 0 0.228228 8.761942 14.939585 32 1 0 5.478919 7.860723 0.503276 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332391 3.136360 35 1 0 -0.281956 10.036611 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978871 38 1 0 1.200956 5.356516 12.025075 39 1 0 0.594983 6.199629 14.246755 40 1 0 0.648768 10.238578 12.741181 41 1 0 1.257361 9.383457 10.496430 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766964 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490224 6.637305 4.468328 4.398300 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098532 6.394726 6.340078 26 C 4.697688 10.929865 8.457949 7.343725 7.253730 27 C 6.079814 12.110990 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915318 7.063250 7.031741 31 C 8.218716 13.638177 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705295 5.243160 5.129186 38 H 4.404767 10.961017 8.844520 7.186478 7.080612 39 H 6.762142 12.963948 10.500011 9.468113 9.353802 40 H 7.178476 11.744755 8.248871 9.080057 9.046611 41 H 4.991981 9.460660 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856590 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152590 10.589508 9.435339 4.086543 5.639627 39 H 13.423657 12.658918 11.586502 5.835936 3.498547 40 H 12.710142 11.288991 10.584235 4.868849 3.501102 41 H 10.255164 8.880157 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334558 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166732 7.374745 8.443115 39 H 13.664594 12.114022 10.239131 9.476272 10.435236 40 H 12.512535 11.523829 9.152584 8.458815 9.015587 41 H 10.079270 9.076893 6.726614 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708982 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819801 8.784992 27 C 10.274681 11.252028 11.508885 10.852199 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735168 11.964354 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086758 10.193750 10.677985 10.154991 9.078653 39 H 11.153727 12.155244 12.472571 11.858524 10.868320 40 H 9.988825 10.704909 10.538347 9.652467 8.885885 41 H 7.582824 8.384218 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446178 10.754743 9.384785 34 H 9.029308 10.313622 10.695881 9.865568 8.517188 35 H 11.285641 12.318098 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938407 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554580 7.265404 43 H 7.692809 8.943994 9.302252 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193289 38 H 4.586665 12.542882 9.258078 8.942305 11.559335 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369775 11.384313 10.380570 11.221579 41 H 4.602936 10.954607 8.963127 7.968216 9.091441 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889896 43 H 3.311284 6.023451 7.659235 9.766433 9.016712 41 42 43 41 H 0.000000 42 H 6.527433 0.000000 43 H 6.649708 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858466369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000041 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 3203 3081. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2527 1737. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000084 -0.000000248 2 9 -0.000000667 0.000001283 0.000000263 3 9 0.000000456 0.000000063 0.000000228 4 8 -0.000000642 0.000000095 -0.000000248 5 1 -0.000000722 0.000000322 -0.000000172 6 7 -0.000000994 -0.000000200 -0.000000548 7 7 -0.000000368 -0.000000237 -0.000000235 8 7 -0.000000476 -0.000000276 -0.000000358 9 7 0.000000239 -0.000000114 0.000000040 10 7 0.000001446 -0.000000456 0.000000417 11 6 -0.000000663 -0.000000221 -0.000000356 12 6 -0.000000891 -0.000000258 -0.000000486 13 6 -0.000000254 -0.000000338 -0.000000272 14 6 -0.000000281 0.000000043 -0.000000128 15 6 -0.000000188 0.000000305 0.000000080 16 6 -0.000000444 0.000000686 0.000000121 17 6 -0.000000369 0.000001035 0.000000277 18 6 -0.000000031 0.000000970 0.000000424 19 6 0.000000205 0.000000717 0.000000343 20 6 0.000000193 0.000000330 0.000000246 21 6 0.000000020 -0.000000030 -0.000000011 22 6 -0.000000052 -0.000000117 -0.000000038 23 6 -0.000000266 -0.000000192 -0.000000215 24 6 0.000000142 -0.000000177 -0.000000029 25 6 0.000000396 -0.000000233 0.000000064 26 6 0.000000282 -0.000000318 0.000000005 27 6 0.000000544 -0.000000367 0.000000079 28 6 0.000000942 -0.000000358 0.000000269 29 6 0.000001069 -0.000000281 0.000000345 30 6 0.000000795 -0.000000219 0.000000235 31 6 0.000001208 -0.000000402 0.000000362 32 1 -0.000000655 -0.000000141 -0.000000340 33 1 -0.000001050 -0.000000323 -0.000000589 34 1 -0.000000759 0.000000700 -0.000000033 35 1 0.000000052 0.000001247 0.000000567 36 1 0.000000309 -0.000000056 0.000000119 37 1 -0.000000435 -0.000000206 -0.000000279 38 1 -0.000000018 -0.000000331 -0.000000145 39 1 0.000000461 -0.000000424 0.000000016 40 1 0.000001360 -0.000000259 0.000000474 41 1 0.000000883 -0.000000171 0.000000310 42 1 0.000000046 -0.000000428 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000486 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 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 DE= 1.18D-11 DEPred=-3.26D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.78854106D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003989 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05654 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.933013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178118 5.331332 7.730136 2 9 0 -0.352828 7.444780 1.377618 3 9 0 2.907612 10.175719 4.807864 4 8 0 2.678600 5.922072 5.014925 5 1 0 1.729887 5.728158 4.974038 6 7 0 5.251786 6.053669 1.657565 7 7 0 4.960966 8.133042 2.522912 8 7 0 4.759211 7.181691 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403807 1.456849 12 6 0 4.934370 5.954328 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171941 7.413916 3.174357 17 6 0 0.426764 8.133824 2.247582 18 6 0 0.414289 9.532597 2.229132 19 6 0 1.242964 10.213557 3.107061 20 6 0 2.014224 9.506322 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593917 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080217 6.424617 12.164955 27 6 0 0.738667 6.893829 13.426691 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770169 9.173894 12.576470 30 6 0 1.111161 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478902 7.860742 0.503265 33 1 0 4.821129 5.044709 3.509831 34 1 0 1.144100 6.332375 3.136371 35 1 0 -0.281987 10.036582 1.560105 36 1 0 2.512612 8.915723 6.589207 37 1 0 1.614414 4.611563 9.978875 38 1 0 1.200828 5.356507 12.025047 39 1 0 0.594853 6.199624 14.246725 40 1 0 0.648884 10.238590 12.741203 41 1 0 1.257483 9.383464 10.496455 42 1 0 4.635618 8.596736 4.966884 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720956 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095162 4.931405 4.900137 25 C 4.010475 9.852685 7.098530 6.394726 6.340076 26 C 4.697689 10.929821 8.457951 7.343726 7.253718 27 C 6.079815 12.110947 9.474138 8.687085 8.590032 28 C 6.791824 12.325303 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449462 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638157 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705295 5.243160 5.129183 38 H 4.404770 10.960952 8.844527 7.186479 7.080591 39 H 6.762144 12.963889 10.500013 9.468113 9.353786 40 H 7.178477 11.744779 8.248859 9.080057 9.046624 41 H 4.991981 9.460697 5.975840 6.636866 6.639392 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794613 18 C 5.985901 4.766270 5.095838 6.925842 13.779592 19 C 5.956204 4.300385 4.657749 6.205511 12.996908 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482190 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311270 10.533182 9.463187 3.728838 4.841880 27 C 12.632752 11.758224 10.733211 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374658 4.264645 3.729322 5.830934 13.220849 35 H 6.818779 5.660302 6.103007 7.856579 14.463834 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152622 10.589540 9.435374 4.086546 5.639626 39 H 13.423683 12.658943 11.586530 5.835937 3.498547 40 H 12.710125 11.288970 10.584215 4.868846 3.501103 41 H 10.255144 8.880131 8.145730 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533764 10.009446 8.122235 7.327448 8.305867 27 C 12.802698 11.334578 9.360041 8.589733 9.505039 28 C 13.076455 11.782456 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645797 30 C 10.774226 9.609996 7.357412 6.590907 7.312684 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898179 6.542055 5.707944 6.866737 38 H 11.501817 9.841146 8.166771 7.374752 8.443097 39 H 13.664617 12.114050 10.239161 9.476276 10.435218 40 H 12.512516 11.523812 9.152563 8.458809 9.015591 41 H 10.079247 9.076871 6.726585 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326478 23 C 6.509805 7.708970 8.311266 7.857956 6.714187 24 C 6.612394 7.703784 8.076876 7.457405 6.354253 25 C 7.921756 8.924983 9.178717 8.497313 7.470779 26 C 9.045329 10.084775 10.431854 9.819776 8.784979 27 C 10.274656 11.251993 11.508850 10.852174 9.873012 28 C 10.517022 11.393828 11.480823 10.730036 9.831527 29 C 9.573853 10.386800 10.359669 9.538037 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879741 12.709082 12.735148 11.964338 11.117822 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086720 10.193699 10.677936 10.154959 9.078637 39 H 11.153692 12.155197 12.472523 11.858492 10.868303 40 H 9.988838 10.704927 10.538363 9.652474 8.885885 41 H 7.582846 8.384248 8.311549 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288495 6.624135 7.230810 8.677650 34 H 3.900275 4.641930 6.315936 6.646479 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192572 5.362195 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546151 13.799264 14.025713 13.025315 11.694493 33 H 9.529415 10.882548 11.446186 10.754738 9.384778 34 H 9.029282 10.313597 10.695870 9.865573 8.517196 35 H 11.285599 12.318055 12.237832 11.100071 9.949174 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579066 8.554566 7.265388 43 H 7.692846 8.944027 9.302263 8.487181 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085421 5.297137 3.913834 0.000000 35 H 13.449733 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071228 10.193276 38 H 4.586665 12.542910 9.258116 8.942265 11.559276 39 H 2.679547 14.679780 11.596384 11.124714 13.283125 40 H 2.681472 13.369755 11.384298 10.380585 11.221598 41 H 4.602936 10.954585 8.963107 7.968240 9.091473 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492027 10.401412 8.889868 43 H 3.311283 6.023462 7.659294 9.766479 9.016685 41 42 43 41 H 0.000000 42 H 6.527395 0.000000 43 H 6.649669 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860250725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3230. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1916 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3434. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2610 1225. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000503 -0.000000109 -0.000000249 2 9 -0.000000659 0.000001294 0.000000275 3 9 0.000000480 0.000000067 0.000000238 4 8 -0.000000657 0.000000074 -0.000000244 5 1 -0.000000698 0.000000341 -0.000000153 6 7 -0.000000998 -0.000000209 -0.000000508 7 7 -0.000000337 -0.000000249 -0.000000264 8 7 -0.000000520 -0.000000291 -0.000000319 9 7 0.000000247 -0.000000153 0.000000062 10 7 0.000001437 -0.000000454 0.000000422 11 6 -0.000000666 -0.000000168 -0.000000394 12 6 -0.000000862 -0.000000289 -0.000000510 13 6 -0.000000240 -0.000000364 -0.000000246 14 6 -0.000000261 0.000000017 -0.000000106 15 6 -0.000000169 0.000000372 0.000000093 16 6 -0.000000491 0.000000694 0.000000062 17 6 -0.000000393 0.000000963 0.000000245 18 6 -0.000000011 0.000000993 0.000000410 19 6 0.000000281 0.000000673 0.000000427 20 6 0.000000106 0.000000365 0.000000196 21 6 0.000000010 -0.000000067 -0.000000017 22 6 -0.000000046 -0.000000045 -0.000000056 23 6 -0.000000276 -0.000000151 -0.000000179 24 6 0.000000104 -0.000000194 -0.000000037 25 6 0.000000408 -0.000000251 0.000000081 26 6 0.000000296 -0.000000311 -0.000000039 27 6 0.000000568 -0.000000398 0.000000079 28 6 0.000000942 -0.000000359 0.000000236 29 6 0.000001051 -0.000000255 0.000000304 30 6 0.000000792 -0.000000242 0.000000236 31 6 0.000001206 -0.000000381 0.000000416 32 1 -0.000000653 -0.000000140 -0.000000347 33 1 -0.000001055 -0.000000302 -0.000000588 34 1 -0.000000754 0.000000700 -0.000000020 35 1 0.000000030 0.000001248 0.000000553 36 1 0.000000315 -0.000000047 0.000000103 37 1 -0.000000431 -0.000000194 -0.000000280 38 1 0.000000003 -0.000000323 -0.000000145 39 1 0.000000466 -0.000000423 0.000000028 40 1 0.000001349 -0.000000264 0.000000477 41 1 0.000000871 -0.000000171 0.000000308 42 1 0.000000045 -0.000000426 -0.000000164 43 1 -0.000000324 -0.000000570 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000012 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= 1.14D-11 DEPred=-5.93D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.20638301D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05652 D82 -3.08491 0.00000 0.00000 0.00004 0.00004 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.995312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331332 7.730133 2 9 0 -0.352821 7.444801 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729871 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657572 7 7 0 4.960972 8.133031 2.522919 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252197 7.403795 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174350 17 6 0 0.426772 8.133839 2.247572 18 6 0 0.414305 9.532612 2.229123 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080266 6.424620 12.164967 27 6 0 0.738720 6.893831 13.426703 28 6 0 0.581026 8.273689 13.639510 29 6 0 0.770124 9.173889 12.576463 30 6 0 1.111113 8.694465 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860730 0.503273 33 1 0 4.821115 5.044698 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281965 10.036602 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611565 9.978873 38 1 0 1.200918 5.356514 12.025067 39 1 0 0.594945 6.199628 14.246746 40 1 0 0.648802 10.238582 12.741187 41 1 0 1.257396 9.383459 10.496438 42 1 0 4.635618 8.596725 4.966890 43 1 0 4.951811 6.938771 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848582 7 N 6.535210 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618801 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929852 8.457949 7.343725 7.253726 27 C 6.079814 12.110978 9.474138 8.687085 8.590039 28 C 6.791823 12.325317 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960998 8.844522 7.186478 7.080605 39 H 6.762143 12.963931 10.500011 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460671 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779607 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368625 8.378148 2.445863 5.401555 26 C 11.311257 10.533168 9.463172 3.728837 4.841880 27 C 12.632739 11.758212 10.733198 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463852 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152600 10.589517 9.435349 4.086544 5.639627 39 H 13.423665 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009431 8.122218 7.327446 8.305877 27 C 12.802687 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774233 9.610003 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501795 9.841121 8.166743 7.374747 8.443109 39 H 13.664601 12.114030 10.239140 9.476273 10.435231 40 H 12.512529 11.523824 9.152578 8.458813 9.015588 41 H 10.079263 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045348 10.084800 10.431879 9.819794 8.784988 27 C 10.274674 11.252018 11.508875 10.852191 9.873022 28 C 10.517031 11.393841 11.480837 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086747 10.193735 10.677971 10.154982 9.078648 39 H 11.153717 12.155231 12.472557 11.858514 10.868315 40 H 9.988830 10.704915 10.538352 9.652469 8.885885 41 H 7.582831 8.384227 8.311530 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315942 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529398 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313615 10.695878 9.865570 8.517191 35 H 11.285629 12.318086 12.237848 11.100069 9.949170 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579062 8.554575 7.265399 43 H 7.692820 8.944003 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913835 0.000000 35 H 13.449751 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233194 7.071234 10.193285 38 H 4.586665 12.542890 9.258090 8.942293 11.559318 39 H 2.679547 14.679764 11.596363 11.124739 13.283166 40 H 2.681472 13.369769 11.384309 10.380575 11.221585 41 H 4.602936 10.954600 8.963122 7.968223 9.091450 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491996 10.401387 8.889887 43 H 3.311284 6.023454 7.659252 9.766446 9.016704 41 42 43 41 H 0.000000 42 H 6.527422 0.000000 43 H 6.649697 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858823975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000040 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 1747. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000092 -0.000000260 2 9 -0.000000667 0.000001284 0.000000261 3 9 0.000000402 0.000000019 0.000000180 4 8 -0.000000646 0.000000077 -0.000000254 5 1 -0.000000713 0.000000333 -0.000000169 6 7 -0.000000998 -0.000000215 -0.000000526 7 7 -0.000000363 -0.000000213 -0.000000253 8 7 -0.000000478 -0.000000295 -0.000000356 9 7 0.000000234 -0.000000129 0.000000058 10 7 0.000001444 -0.000000453 0.000000422 11 6 -0.000000665 -0.000000207 -0.000000352 12 6 -0.000000887 -0.000000277 -0.000000497 13 6 -0.000000248 -0.000000327 -0.000000259 14 6 -0.000000281 0.000000005 -0.000000106 15 6 -0.000000183 0.000000388 0.000000081 16 6 -0.000000461 0.000000668 0.000000105 17 6 -0.000000388 0.000000981 0.000000261 18 6 -0.000000032 0.000000986 0.000000415 19 6 0.000000262 0.000000700 0.000000410 20 6 0.000000231 0.000000383 0.000000267 21 6 0.000000018 -0.000000019 -0.000000005 22 6 -0.000000047 -0.000000102 -0.000000055 23 6 -0.000000269 -0.000000170 -0.000000199 24 6 0.000000142 -0.000000178 -0.000000022 25 6 0.000000397 -0.000000239 0.000000060 26 6 0.000000286 -0.000000305 -0.000000011 27 6 0.000000550 -0.000000384 0.000000073 28 6 0.000000948 -0.000000352 0.000000242 29 6 0.000001068 -0.000000276 0.000000332 30 6 0.000000790 -0.000000234 0.000000249 31 6 0.000001205 -0.000000398 0.000000377 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000313 -0.000000593 34 1 -0.000000757 0.000000690 -0.000000033 35 1 0.000000036 0.000001257 0.000000551 36 1 0.000000310 -0.000000060 0.000000117 37 1 -0.000000436 -0.000000205 -0.000000282 38 1 -0.000000016 -0.000000329 -0.000000140 39 1 0.000000462 -0.000000424 0.000000023 40 1 0.000001357 -0.000000264 0.000000477 41 1 0.000000880 -0.000000169 0.000000310 42 1 0.000000043 -0.000000426 -0.000000166 43 1 -0.000000327 -0.000000580 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000485 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 0.000000009 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= -3.18D-11 DEPred=-3.00D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.60915591D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09448 D80 0.04736 -0.00000 0.00000 -0.00004 -0.00004 0.04732 D81 0.05652 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.501142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178117 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729886 5.728159 4.974038 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960966 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403806 1.456850 12 6 0 4.934370 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325246 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171940 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414290 9.532598 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080221 6.424617 12.164956 27 6 0 0.738672 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770165 9.173893 12.576470 30 6 0 1.111157 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478903 7.860741 0.503265 33 1 0 4.821127 5.044708 3.509831 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281986 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200835 5.356508 12.025049 39 1 0 0.594860 6.199625 14.246726 40 1 0 0.648878 10.238589 12.741201 41 1 0 1.257476 9.383464 10.496454 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900137 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929824 8.457951 7.343725 7.253718 27 C 6.079815 12.110950 9.474138 8.687085 8.590032 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129183 38 H 4.404769 10.960956 8.844527 7.186479 7.080592 39 H 6.762144 12.963892 10.500013 9.468112 9.353786 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460695 5.975841 6.636866 6.639391 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676108 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633362 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311269 10.533181 9.463186 3.728838 4.841880 27 C 12.632751 11.758223 10.733210 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941672 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152620 10.589538 9.435372 4.086546 5.639626 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710126 11.288971 10.584216 4.868846 3.501103 41 H 10.255145 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533763 10.009445 8.122234 7.327448 8.305868 27 C 12.802697 11.334577 9.360040 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357412 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898179 6.542054 5.707944 6.866737 38 H 11.501815 9.841144 8.166768 7.374751 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435219 40 H 12.512517 11.523813 9.152564 8.458809 9.015591 41 H 10.079248 9.076872 6.726586 5.981323 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076877 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497313 7.470779 26 C 9.045331 10.084777 10.431856 9.819778 8.784980 27 C 10.274657 11.251995 11.508853 10.852175 9.873013 28 C 10.517023 11.393830 11.480825 10.730038 9.831527 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114862 9.155390 8.352701 7.427914 31 C 11.879742 12.709083 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086722 10.193702 10.677939 10.154961 9.078638 39 H 11.153694 12.155200 12.472527 11.858494 10.868304 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384247 8.311548 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288495 6.624135 7.230810 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139843 9.260533 8.993829 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546150 13.799263 14.025713 13.025316 11.694493 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029283 10.313599 10.695871 9.865573 8.517196 35 H 11.285601 12.318058 12.237833 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468601 9.579065 8.554567 7.265389 43 H 7.692843 8.944025 9.302262 8.487182 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449735 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193277 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679779 11.596382 11.124716 13.283129 40 H 2.681472 13.369757 11.384299 10.380584 11.221598 41 H 4.602936 10.954586 8.963108 7.968239 9.091472 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492025 10.401409 8.889869 43 H 3.311283 6.023461 7.659290 9.766476 9.016686 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649671 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860029041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000036 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000111 -0.000000259 2 9 -0.000000659 0.000001297 0.000000275 3 9 0.000000437 0.000000034 0.000000203 4 8 -0.000000660 0.000000075 -0.000000245 5 1 -0.000000696 0.000000341 -0.000000155 6 7 -0.000000999 -0.000000220 -0.000000507 7 7 -0.000000340 -0.000000236 -0.000000273 8 7 -0.000000513 -0.000000301 -0.000000317 9 7 0.000000247 -0.000000145 0.000000055 10 7 0.000001434 -0.000000448 0.000000440 11 6 -0.000000667 -0.000000166 -0.000000383 12 6 -0.000000865 -0.000000286 -0.000000516 13 6 -0.000000241 -0.000000356 -0.000000239 14 6 -0.000000265 0.000000006 -0.000000099 15 6 -0.000000181 0.000000408 0.000000079 16 6 -0.000000483 0.000000691 0.000000074 17 6 -0.000000395 0.000000950 0.000000244 18 6 -0.000000014 0.000001000 0.000000414 19 6 0.000000294 0.000000658 0.000000440 20 6 0.000000150 0.000000388 0.000000225 21 6 0.000000010 -0.000000055 -0.000000007 22 6 -0.000000042 -0.000000044 -0.000000070 23 6 -0.000000279 -0.000000161 -0.000000181 24 6 0.000000107 -0.000000185 -0.000000028 25 6 0.000000408 -0.000000248 0.000000077 26 6 0.000000296 -0.000000310 -0.000000022 27 6 0.000000565 -0.000000369 0.000000088 28 6 0.000000939 -0.000000346 0.000000250 29 6 0.000001045 -0.000000275 0.000000332 30 6 0.000000783 -0.000000231 0.000000250 31 6 0.000001223 -0.000000410 0.000000343 32 1 -0.000000652 -0.000000141 -0.000000346 33 1 -0.000001054 -0.000000302 -0.000000589 34 1 -0.000000754 0.000000696 -0.000000023 35 1 0.000000028 0.000001251 0.000000547 36 1 0.000000314 -0.000000056 0.000000104 37 1 -0.000000431 -0.000000204 -0.000000275 38 1 0.000000003 -0.000000328 -0.000000145 39 1 0.000000470 -0.000000421 0.000000021 40 1 0.000001349 -0.000000272 0.000000472 41 1 0.000000870 -0.000000170 0.000000304 42 1 0.000000045 -0.000000428 -0.000000166 43 1 -0.000000326 -0.000000570 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 0.000000011 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= 1.32D-11 DEPred=-2.50D-12 R=-5.27D+00 Trust test=-5.27D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.26614861D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003850 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00001 0.00001 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87319 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00006 0.00006 -3.09442 D80 0.04732 0.00000 0.00000 0.00006 0.00006 0.04738 D81 0.05648 0.00000 0.00000 0.00006 0.00006 0.05654 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-5.509912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178094 5.331333 7.730131 2 9 0 -0.352818 7.444810 1.377600 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014922 5 1 0 1.729864 5.728167 4.974033 6 7 0 5.251784 6.053651 1.657575 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995535 11 6 0 5.252199 7.403789 1.456859 12 6 0 4.934360 5.954312 2.939273 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413932 3.174347 17 6 0 0.426775 8.133846 2.247568 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242988 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080289 6.424621 12.164972 27 6 0 0.738744 6.893831 13.426709 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770103 9.173886 12.576459 30 6 0 1.111091 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860723 0.503276 33 1 0 4.821108 5.044694 3.509837 34 1 0 1.144091 6.332391 3.136360 35 1 0 -0.281956 10.036611 1.560089 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200959 5.356516 12.025075 39 1 0 0.594987 6.199629 14.246756 40 1 0 0.648765 10.238578 12.741180 41 1 0 1.257358 9.383457 10.496430 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938766 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274543 10 N 9.379017 14.720978 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940635 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852702 7.098531 6.394726 6.340078 26 C 4.697687 10.929866 8.457949 7.343725 7.253730 27 C 6.079813 12.110991 9.474138 8.687085 8.590043 28 C 6.791822 12.325323 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915318 7.063250 7.031741 31 C 8.218716 13.638178 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961018 8.844520 7.186478 7.080612 39 H 6.762142 12.963949 10.500011 9.468112 9.353803 40 H 7.178476 11.744755 8.248871 9.080057 9.046611 41 H 4.991981 9.460659 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560272 3.911295 3.607674 5.631029 12.997697 17 C 5.287345 4.542553 4.603621 6.676117 13.794632 18 C 5.985901 4.766269 5.095837 6.925851 13.779614 19 C 5.956205 4.300385 4.657749 6.205518 12.996926 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004701 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533163 9.463165 3.728837 4.841880 27 C 12.632734 11.758207 10.733191 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941683 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103006 7.856590 14.463860 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664336 3.347441 7.724820 38 H 11.152589 10.589507 9.435338 4.086543 5.639627 39 H 13.423656 12.658917 11.586501 5.835935 3.498547 40 H 12.710142 11.288991 10.584235 4.868849 3.501103 41 H 10.255165 8.880158 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009424 8.122211 7.327445 8.305881 27 C 12.802682 11.334558 9.360019 8.589731 9.505053 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774237 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501786 9.841110 8.166731 7.374745 8.443115 39 H 13.664593 12.114021 10.239130 9.476272 10.435236 40 H 12.512536 11.523829 9.152585 8.458815 9.015587 41 H 10.079270 9.076893 6.726615 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141981 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612403 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497324 7.470786 26 C 9.045356 10.084812 10.431890 9.819802 8.784992 27 C 10.274682 11.252029 11.508887 10.852199 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831536 29 C 9.573851 10.386796 10.359667 9.538040 8.681084 30 C 8.245315 9.114854 9.155384 8.352700 7.427915 31 C 11.879754 12.709100 12.735169 11.964355 11.117833 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258272 8.873686 7.743910 38 H 9.086759 10.193751 10.677987 10.154992 9.078653 39 H 11.153728 12.155246 12.472572 11.858525 10.868321 40 H 9.988825 10.704909 10.538348 9.652467 8.885885 41 H 7.582824 8.384218 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230802 8.677642 34 H 3.900276 4.641934 6.315944 6.646488 8.020031 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107874 43 H 2.760518 3.459557 5.192559 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694504 33 H 9.529390 10.882525 11.446178 10.754743 9.384785 34 H 9.029308 10.313623 10.695881 9.865568 8.517188 35 H 11.285642 12.318099 12.237855 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316895 9.468578 9.579060 8.554580 7.265405 43 H 7.692808 8.943993 9.302251 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297138 3.913835 0.000000 35 H 13.449758 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071236 10.193289 38 H 4.586666 12.542881 9.258077 8.942306 11.559337 39 H 2.679547 14.679757 11.596353 11.124749 13.283184 40 H 2.681472 13.369775 11.384313 10.380570 11.221579 41 H 4.602936 10.954608 8.963128 7.968216 9.091440 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491983 10.401376 8.889896 43 H 3.311284 6.023451 7.659234 9.766431 9.016712 41 42 43 41 H 0.000000 42 H 6.527434 0.000000 43 H 6.649709 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858330154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000054 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000495 -0.000000087 -0.000000270 2 9 -0.000000668 0.000001285 0.000000261 3 9 0.000000397 0.000000017 0.000000177 4 8 -0.000000647 0.000000083 -0.000000253 5 1 -0.000000714 0.000000329 -0.000000172 6 7 -0.000000997 -0.000000218 -0.000000534 7 7 -0.000000368 -0.000000216 -0.000000247 8 7 -0.000000470 -0.000000294 -0.000000363 9 7 0.000000239 -0.000000112 0.000000038 10 7 0.000001442 -0.000000448 0.000000438 11 6 -0.000000665 -0.000000207 -0.000000347 12 6 -0.000000894 -0.000000267 -0.000000489 13 6 -0.000000251 -0.000000328 -0.000000264 14 6 -0.000000283 0.000000018 -0.000000108 15 6 -0.000000195 0.000000376 0.000000067 16 6 -0.000000450 0.000000675 0.000000118 17 6 -0.000000379 0.000001000 0.000000270 18 6 -0.000000028 0.000000987 0.000000424 19 6 0.000000244 0.000000682 0.000000389 20 6 0.000000244 0.000000381 0.000000279 21 6 0.000000019 -0.000000014 -0.000000004 22 6 -0.000000047 -0.000000112 -0.000000057 23 6 -0.000000270 -0.000000190 -0.000000204 24 6 0.000000144 -0.000000171 -0.000000013 25 6 0.000000395 -0.000000235 0.000000059 26 6 0.000000284 -0.000000314 0.000000015 27 6 0.000000544 -0.000000343 0.000000083 28 6 0.000000941 -0.000000341 0.000000273 29 6 0.000001062 -0.000000302 0.000000367 30 6 0.000000785 -0.000000212 0.000000255 31 6 0.000001224 -0.000000428 0.000000298 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001049 -0.000000317 -0.000000593 34 1 -0.000000759 0.000000693 -0.000000035 35 1 0.000000041 0.000001255 0.000000555 36 1 0.000000309 -0.000000064 0.000000120 37 1 -0.000000437 -0.000000216 -0.000000274 38 1 -0.000000016 -0.000000336 -0.000000145 39 1 0.000000466 -0.000000424 0.000000013 40 1 0.000001359 -0.000000269 0.000000469 41 1 0.000000881 -0.000000170 0.000000305 42 1 0.000000044 -0.000000428 -0.000000167 43 1 -0.000000328 -0.000000580 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000011 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= -1.91D-11 DEPred=-5.51D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.64882688D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002355 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00004 -0.00004 -3.09445 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04735 D81 0.05654 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.097979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178108 5.331332 7.730134 2 9 0 -0.352824 7.444793 1.377611 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678591 5.922072 5.014924 5 1 0 1.729878 5.728162 4.974035 6 7 0 5.251785 6.053660 1.657570 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426768 8.133833 2.247576 18 6 0 0.414299 9.532606 2.229127 19 6 0 1.242974 10.213564 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080247 6.424619 12.164962 27 6 0 0.738700 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770141 9.173890 12.576466 30 6 0 1.111131 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860733 0.503269 33 1 0 4.821120 5.044702 3.509834 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281974 10.036595 1.560098 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614403 4.611564 9.978874 38 1 0 1.200884 5.356511 12.025059 39 1 0 0.594909 6.199626 14.246738 40 1 0 0.648834 10.238585 12.741193 41 1 0 1.257430 9.383461 10.496445 42 1 0 4.635618 8.596730 4.966887 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720965 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929840 8.457950 7.343725 7.253723 27 C 6.079814 12.110966 9.474138 8.687085 8.590036 28 C 6.791823 12.325311 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119337 8.449462 8.401850 30 C 5.033084 10.126402 6.915314 7.063251 7.031746 31 C 8.218717 13.638166 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960980 8.844524 7.186479 7.080600 39 H 6.762143 12.963914 10.500012 9.468112 9.353793 40 H 7.178476 11.744769 8.248864 9.080057 9.046618 41 H 4.991981 9.460681 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533174 9.463178 3.728837 4.841880 27 C 12.632744 11.758217 10.733203 4.873960 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941677 10.131299 4.231624 3.518079 30 C 10.838350 9.618451 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463844 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152608 10.589526 9.435359 4.086545 5.639627 39 H 13.423671 12.658932 11.586518 5.835936 3.498547 40 H 12.710132 11.288979 10.584224 4.868847 3.501103 41 H 10.255153 8.880143 8.145741 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999215 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093474 26 C 11.533756 10.009436 8.122225 7.327447 8.305873 27 C 12.802691 11.334569 9.360032 8.589732 9.505045 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909608 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866739 38 H 11.501804 9.841130 8.166754 7.374749 8.443104 39 H 13.664607 12.114037 10.239148 9.476274 10.435226 40 H 12.512524 11.523819 9.152572 8.458811 9.015589 41 H 10.079257 9.076880 6.726598 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921761 8.924989 9.178723 8.497318 7.470782 26 C 9.045340 10.084790 10.431869 9.819787 8.784985 27 C 10.274667 11.252008 11.508865 10.852184 9.873019 28 C 10.517027 11.393836 11.480831 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735157 11.964345 11.117826 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086736 10.193721 10.677958 10.154973 9.078644 39 H 11.153707 12.155217 12.472544 11.858506 10.868311 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582836 8.384235 8.311538 7.435880 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260537 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107878 43 H 2.760519 3.459561 5.192566 5.362190 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799258 14.025713 13.025320 11.694498 33 H 9.529404 10.882538 11.446182 10.754740 9.384780 34 H 9.029293 10.313608 10.695875 9.865571 8.517192 35 H 11.285617 12.318074 12.237841 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241003 4.938403 37 H 2.889892 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316911 9.468593 9.579064 8.554572 7.265396 43 H 7.692830 8.944013 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449744 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542898 9.258099 8.942282 11.559302 39 H 2.679547 14.679771 11.596370 11.124729 13.283150 40 H 2.681472 13.369764 11.384304 10.380578 11.221590 41 H 4.602936 10.954595 8.963116 7.968230 9.091459 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130468 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492009 10.401397 8.889880 43 H 3.311284 6.023457 7.659269 9.766459 9.016696 41 42 43 41 H 0.000000 42 H 6.527412 0.000000 43 H 6.649686 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859566328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000033 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000103 -0.000000253 2 9 -0.000000660 0.000001295 0.000000275 3 9 0.000000474 0.000000066 0.000000236 4 8 -0.000000656 0.000000083 -0.000000243 5 1 -0.000000703 0.000000334 -0.000000157 6 7 -0.000000996 -0.000000210 -0.000000525 7 7 -0.000000345 -0.000000255 -0.000000256 8 7 -0.000000509 -0.000000286 -0.000000323 9 7 0.000000249 -0.000000131 0.000000046 10 7 0.000001437 -0.000000451 0.000000433 11 6 -0.000000665 -0.000000177 -0.000000386 12 6 -0.000000870 -0.000000271 -0.000000503 13 6 -0.000000244 -0.000000363 -0.000000254 14 6 -0.000000264 0.000000033 -0.000000115 15 6 -0.000000182 0.000000349 0.000000082 16 6 -0.000000475 0.000000699 0.000000082 17 6 -0.000000382 0.000000994 0.000000254 18 6 -0.000000010 0.000000993 0.000000424 19 6 0.000000251 0.000000657 0.000000391 20 6 0.000000126 0.000000361 0.000000210 21 6 0.000000013 -0.000000058 -0.000000016 22 6 -0.000000047 -0.000000065 -0.000000053 23 6 -0.000000277 -0.000000173 -0.000000189 24 6 0.000000108 -0.000000188 -0.000000030 25 6 0.000000407 -0.000000245 0.000000078 26 6 0.000000293 -0.000000320 -0.000000013 27 6 0.000000560 -0.000000362 0.000000088 28 6 0.000000936 -0.000000352 0.000000267 29 6 0.000001048 -0.000000278 0.000000337 30 6 0.000000789 -0.000000222 0.000000239 31 6 0.000001222 -0.000000408 0.000000346 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001054 -0.000000309 -0.000000587 34 1 -0.000000756 0.000000702 -0.000000023 35 1 0.000000039 0.000001244 0.000000559 36 1 0.000000313 -0.000000050 0.000000107 37 1 -0.000000431 -0.000000203 -0.000000274 38 1 0.000000001 -0.000000329 -0.000000149 39 1 0.000000468 -0.000000423 0.000000017 40 1 0.000001352 -0.000000267 0.000000471 41 1 0.000000873 -0.000000172 0.000000304 42 1 0.000000046 -0.000000428 -0.000000163 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000008 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= 0.00D+00 DEPred=-2.10D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.18147812D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00003 0.00003 -3.09442 D80 0.04735 0.00000 0.00000 0.00003 0.00003 0.04738 D81 0.05650 0.00000 0.00000 0.00004 0.00004 0.05653 D82 -3.08489 0.00000 0.00000 0.00003 0.00003 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.831987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053651 1.657574 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133846 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080286 6.424621 12.164971 27 6 0 0.738741 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770106 9.173887 12.576459 30 6 0 1.111094 8.694463 11.319392 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860723 0.503275 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978871 38 1 0 1.200954 5.356516 12.025074 39 1 0 0.594982 6.199629 14.246755 40 1 0 0.648769 10.238578 12.741181 41 1 0 1.257362 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605727 4.940635 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697688 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110990 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063250 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961016 8.844520 7.186478 7.080612 39 H 6.762142 12.963947 10.500011 9.468113 9.353802 40 H 7.178476 11.744755 8.248870 9.080057 9.046611 41 H 4.991981 9.460660 5.975852 6.636865 6.639374 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152590 10.589508 9.435339 4.086543 5.639627 39 H 13.423657 12.658918 11.586502 5.835936 3.498547 40 H 12.710141 11.288991 10.584235 4.868849 3.501103 41 H 10.255164 8.880157 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334558 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166733 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512535 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726614 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819801 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735167 11.964354 11.117832 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193749 10.677985 10.154991 9.078653 39 H 11.153726 12.155244 12.472570 11.858523 10.868320 40 H 9.988826 10.704909 10.538348 9.652467 8.885885 41 H 7.582824 8.384219 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313622 10.695881 9.865568 8.517188 35 H 11.285641 12.318097 12.237854 11.100069 9.949168 36 H 6.272662 7.347522 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554580 7.265404 43 H 7.692810 8.943994 9.302252 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297137 3.913835 0.000000 35 H 13.449757 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542882 9.258079 8.942304 11.559334 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369775 11.384312 10.380570 11.221579 41 H 4.602936 10.954607 8.963127 7.968216 9.091441 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889895 43 H 3.311284 6.023452 7.659236 9.766433 9.016712 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649708 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858510078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000031 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2509 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1967. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000085 -0.000000260 2 9 -0.000000668 0.000001283 0.000000262 3 9 0.000000439 0.000000048 0.000000212 4 8 -0.000000646 0.000000084 -0.000000251 5 1 -0.000000715 0.000000329 -0.000000169 6 7 -0.000000996 -0.000000207 -0.000000535 7 7 -0.000000365 -0.000000230 -0.000000241 8 7 -0.000000479 -0.000000283 -0.000000360 9 7 0.000000239 -0.000000117 0.000000042 10 7 0.000001443 -0.000000453 0.000000424 11 6 -0.000000665 -0.000000208 -0.000000359 12 6 -0.000000889 -0.000000269 -0.000000486 13 6 -0.000000250 -0.000000337 -0.000000269 14 6 -0.000000279 0.000000030 -0.000000117 15 6 -0.000000185 0.000000342 0.000000080 16 6 -0.000000455 0.000000680 0.000000109 17 6 -0.000000377 0.000001012 0.000000270 18 6 -0.000000025 0.000000984 0.000000421 19 6 0.000000232 0.000000692 0.000000376 20 6 0.000000197 0.000000358 0.000000249 21 6 0.000000018 -0.000000027 -0.000000013 22 6 -0.000000050 -0.000000110 -0.000000046 23 6 -0.000000267 -0.000000184 -0.000000203 24 6 0.000000139 -0.000000181 -0.000000021 25 6 0.000000396 -0.000000236 0.000000065 26 6 0.000000283 -0.000000316 0.000000003 27 6 0.000000546 -0.000000360 0.000000079 28 6 0.000000942 -0.000000353 0.000000264 29 6 0.000001066 -0.000000287 0.000000349 30 6 0.000000792 -0.000000220 0.000000244 31 6 0.000001214 -0.000000408 0.000000347 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000317 -0.000000591 34 1 -0.000000758 0.000000697 -0.000000032 35 1 0.000000043 0.000001250 0.000000561 36 1 0.000000310 -0.000000056 0.000000118 37 1 -0.000000436 -0.000000207 -0.000000277 38 1 -0.000000015 -0.000000332 -0.000000146 39 1 0.000000462 -0.000000425 0.000000017 40 1 0.000001360 -0.000000263 0.000000473 41 1 0.000000882 -0.000000170 0.000000308 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000486 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 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= -6.37D-12 DEPred=-1.83D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.29794534D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003239 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05653 -0.00000 0.00000 -0.00005 -0.00005 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00005 -0.00005 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000032 0.000004 NO Predicted change in Energy=-3.898276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178114 5.331332 7.730135 2 9 0 -0.352827 7.444785 1.377615 3 9 0 2.907615 10.175719 4.807864 4 8 0 2.678596 5.922072 5.014925 5 1 0 1.729883 5.728160 4.974037 6 7 0 5.251786 6.053665 1.657567 7 7 0 4.960967 8.133039 2.522914 8 7 0 4.759210 7.181689 3.479120 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252191 7.403804 1.456851 12 6 0 4.934368 5.954325 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413919 3.174356 17 6 0 0.426766 8.133828 2.247579 18 6 0 0.414293 9.532601 2.229130 19 6 0 1.242968 10.213560 3.107059 20 6 0 2.014226 9.506324 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175591 7.115836 7.593917 23 6 0 1.757075 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080229 6.424618 12.164958 27 6 0 0.738680 6.893830 13.426694 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770158 9.173892 12.576468 30 6 0 1.111149 8.694467 11.319403 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478905 7.860738 0.503266 33 1 0 4.821125 5.044706 3.509832 34 1 0 1.144098 6.332378 3.136369 35 1 0 -0.281982 10.036587 1.560102 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614409 4.611563 9.978875 38 1 0 1.200850 5.356509 12.025052 39 1 0 0.594876 6.199625 14.246730 40 1 0 0.648864 10.238588 12.741199 41 1 0 1.257461 9.383463 10.496451 42 1 0 4.635618 8.596734 4.966886 43 1 0 4.951819 6.938781 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720960 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398299 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852688 7.098530 6.394726 6.340076 26 C 4.697689 10.929829 8.457951 7.343725 7.253720 27 C 6.079815 12.110955 9.474138 8.687085 8.590034 28 C 6.791823 12.325306 9.328916 9.182231 9.104394 29 C 6.343072 11.387063 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915312 7.063251 7.031748 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705295 5.243160 5.129184 38 H 4.404769 10.960964 8.844526 7.186479 7.080594 39 H 6.762144 12.963899 10.500013 9.468112 9.353789 40 H 7.178476 11.744775 8.248861 9.080057 9.046622 41 H 4.991981 9.460690 5.975843 6.636865 6.639389 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997686 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925844 13.779596 19 C 5.956204 4.300385 4.657749 6.205512 12.996912 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533179 9.463184 3.728838 4.841880 27 C 12.632748 11.758221 10.733208 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941674 10.131296 4.231623 3.518079 30 C 10.838348 9.618447 8.778775 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264645 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103006 7.856581 14.463838 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152616 10.589534 9.435368 4.086545 5.639626 39 H 13.423678 12.658938 11.586525 5.835936 3.498547 40 H 12.710128 11.288974 10.584219 4.868846 3.501103 41 H 10.255147 8.880136 8.145735 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815362 25 C 10.428735 9.044107 6.999573 6.188548 7.093473 26 C 11.533761 10.009442 8.122231 7.327448 8.305870 27 C 12.802695 11.334574 9.360037 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645797 30 C 10.774228 9.609998 7.357414 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898178 6.542053 5.707944 6.866737 38 H 11.501811 9.841139 8.166764 7.374751 8.443100 39 H 13.664613 12.114045 10.239156 9.476275 10.435221 40 H 12.512519 11.523815 9.152566 8.458810 9.015590 41 H 10.079251 9.076875 6.726590 5.981323 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924985 9.178720 8.497315 7.470780 26 C 9.045333 10.084781 10.431860 9.819781 8.784981 27 C 10.274660 11.251999 11.508856 10.852178 9.873015 28 C 10.517024 11.393831 11.480827 10.730039 9.831528 29 C 9.573853 10.386799 10.359668 9.538038 8.681081 30 C 8.245320 9.114860 9.155389 8.352701 7.427914 31 C 11.879743 12.709085 12.735151 11.964341 11.117824 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086727 10.193708 10.677945 10.154965 9.078640 39 H 11.153698 12.155205 12.472532 11.858497 10.868306 40 H 9.988836 10.704924 10.538360 9.652473 8.885885 41 H 7.582842 8.384243 8.311545 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362193 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546148 13.799261 14.025713 13.025317 11.694495 33 H 9.529410 10.882544 11.446185 10.754739 9.384779 34 H 9.029286 10.313602 10.695872 9.865572 8.517194 35 H 11.285606 12.318063 12.237836 11.100070 9.949173 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280085 5.317434 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316918 9.468598 9.579065 8.554569 7.265391 43 H 7.692839 8.944021 9.302261 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297137 3.913834 0.000000 35 H 13.449738 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542905 9.258109 8.942272 11.559286 39 H 2.679547 14.679776 11.596379 11.124720 13.283135 40 H 2.681472 13.369759 11.384300 10.380582 11.221595 41 H 4.602936 10.954589 8.963111 7.968236 9.091468 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492020 10.401406 8.889873 43 H 3.311283 6.023460 7.659284 9.766470 9.016690 41 42 43 41 H 0.000000 42 H 6.527402 0.000000 43 H 6.649676 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859975231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2177 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2791 115. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000503 -0.000000106 -0.000000249 2 9 -0.000000659 0.000001294 0.000000275 3 9 0.000000481 0.000000069 0.000000241 4 8 -0.000000656 0.000000079 -0.000000243 5 1 -0.000000702 0.000000338 -0.000000155 6 7 -0.000000996 -0.000000209 -0.000000518 7 7 -0.000000342 -0.000000254 -0.000000259 8 7 -0.000000516 -0.000000286 -0.000000320 9 7 0.000000247 -0.000000145 0.000000056 10 7 0.000001438 -0.000000454 0.000000422 11 6 -0.000000666 -0.000000174 -0.000000391 12 6 -0.000000865 -0.000000279 -0.000000508 13 6 -0.000000241 -0.000000362 -0.000000250 14 6 -0.000000262 0.000000024 -0.000000111 15 6 -0.000000173 0.000000357 0.000000091 16 6 -0.000000483 0.000000696 0.000000071 17 6 -0.000000388 0.000000978 0.000000249 18 6 -0.000000013 0.000000992 0.000000416 19 6 0.000000266 0.000000672 0.000000408 20 6 0.000000112 0.000000359 0.000000198 21 6 0.000000012 -0.000000064 -0.000000016 22 6 -0.000000047 -0.000000054 -0.000000051 23 6 -0.000000275 -0.000000161 -0.000000185 24 6 0.000000107 -0.000000191 -0.000000037 25 6 0.000000407 -0.000000247 0.000000079 26 6 0.000000293 -0.000000315 -0.000000030 27 6 0.000000564 -0.000000389 0.000000082 28 6 0.000000941 -0.000000359 0.000000245 29 6 0.000001052 -0.000000260 0.000000313 30 6 0.000000792 -0.000000236 0.000000235 31 6 0.000001209 -0.000000387 0.000000401 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001055 -0.000000305 -0.000000587 34 1 -0.000000754 0.000000701 -0.000000021 35 1 0.000000035 0.000001246 0.000000556 36 1 0.000000314 -0.000000048 0.000000104 37 1 -0.000000431 -0.000000196 -0.000000279 38 1 0.000000001 -0.000000324 -0.000000146 39 1 0.000000465 -0.000000423 0.000000024 40 1 0.000001351 -0.000000264 0.000000476 41 1 0.000000873 -0.000000171 0.000000308 42 1 0.000000045 -0.000000427 -0.000000163 43 1 -0.000000324 -0.000000571 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 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 0.000000009 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= 1.96D-11 DEPred=-3.90D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.13876908D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00003 0.00003 -3.09444 D80 0.04733 0.00000 0.00000 0.00003 0.00003 0.04736 D81 0.05648 0.00000 0.00000 0.00003 0.00003 0.05651 D82 -3.08490 0.00000 0.00000 0.00003 0.00003 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.404200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178103 5.331332 7.730133 2 9 0 -0.352822 7.444800 1.377607 3 9 0 2.907621 10.175719 4.807866 4 8 0 2.678586 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456855 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383981 7.547945 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414304 9.532611 2.229124 19 6 0 1.242979 10.213567 3.107056 20 6 0 2.014232 9.506327 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115836 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080263 6.424620 12.164966 27 6 0 0.738716 6.893831 13.426702 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770127 9.173889 12.576463 30 6 0 1.111116 8.694465 11.319397 31 6 0 0.228225 8.761944 14.939583 32 1 0 5.478914 7.860730 0.503272 33 1 0 4.821116 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136364 35 1 0 -0.281967 10.036601 1.560095 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614397 4.611564 9.978873 38 1 0 1.200912 5.356513 12.025065 39 1 0 0.594939 6.199628 14.246745 40 1 0 0.648808 10.238582 12.741188 41 1 0 1.257402 9.383459 10.496439 42 1 0 4.635618 8.596726 4.966889 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490219 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929850 8.457949 7.343725 7.253726 27 C 6.079814 12.110976 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987845 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960995 8.844522 7.186478 7.080605 39 H 6.762143 12.963928 10.500012 9.468113 9.353797 40 H 7.178476 11.744764 8.248866 9.080057 9.046616 41 H 4.991981 9.460673 5.975848 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997692 17 C 5.287344 4.542554 4.603621 6.676113 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463850 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152601 10.589519 9.435351 4.086544 5.639627 39 H 13.423666 12.658926 11.586512 5.835936 3.498547 40 H 12.710136 11.288983 10.584228 4.868848 3.501103 41 H 10.255157 8.880148 8.145747 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122220 7.327446 8.305876 27 C 12.802687 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501797 9.841123 8.166745 7.374747 8.443108 39 H 13.664602 12.114031 10.239141 9.476273 10.435230 40 H 12.512528 11.523823 9.152577 8.458813 9.015588 41 H 10.079262 9.076885 6.726604 5.981326 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076884 7.457411 6.354257 25 C 7.921763 8.924992 9.178727 8.497320 7.470783 26 C 9.045346 10.084799 10.431877 9.819793 8.784987 27 C 10.274673 11.252016 11.508874 10.852190 9.873022 28 C 10.517030 11.393840 11.480836 10.730046 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735161 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578454 9.258268 8.873683 7.743908 38 H 9.086745 10.193733 10.677969 10.154981 9.078647 39 H 11.153715 12.155228 12.472555 11.858513 10.868314 40 H 9.988830 10.704915 10.538353 9.652470 8.885885 41 H 7.582832 8.384229 8.311532 7.435877 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760519 3.459560 5.192564 5.362187 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546141 13.799254 14.025712 13.025321 11.694500 33 H 9.529399 10.882534 11.446181 10.754742 9.384783 34 H 9.029299 10.313614 10.695877 9.865570 8.517191 35 H 11.285627 12.318083 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316905 9.468587 9.579062 8.554575 7.265399 43 H 7.692821 8.944005 9.302256 8.487189 7.160049 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085428 5.297138 3.913835 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071233 10.193284 38 H 4.586665 12.542891 9.258091 8.942291 11.559315 39 H 2.679547 14.679766 11.596364 11.124737 13.283163 40 H 2.681472 13.369768 11.384308 10.380575 11.221586 41 H 4.602936 10.954599 8.963121 7.968225 9.091452 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130470 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491998 10.401389 8.889886 43 H 3.311284 6.023455 7.659255 9.766448 9.016703 41 42 43 41 H 0.000000 42 H 6.527420 0.000000 43 H 6.649695 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858954768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000027 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2788 112. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3375 2696. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000093 -0.000000263 2 9 -0.000000667 0.000001285 0.000000262 3 9 0.000000412 0.000000024 0.000000187 4 8 -0.000000648 0.000000077 -0.000000253 5 1 -0.000000710 0.000000334 -0.000000167 6 7 -0.000000998 -0.000000214 -0.000000522 7 7 -0.000000360 -0.000000217 -0.000000255 8 7 -0.000000483 -0.000000295 -0.000000354 9 7 0.000000236 -0.000000130 0.000000055 10 7 0.000001442 -0.000000451 0.000000427 11 6 -0.000000666 -0.000000200 -0.000000357 12 6 -0.000000885 -0.000000280 -0.000000497 13 6 -0.000000247 -0.000000332 -0.000000257 14 6 -0.000000279 0.000000008 -0.000000104 15 6 -0.000000182 0.000000390 0.000000079 16 6 -0.000000464 0.000000673 0.000000100 17 6 -0.000000388 0.000000978 0.000000261 18 6 -0.000000027 0.000000990 0.000000414 19 6 0.000000267 0.000000688 0.000000416 20 6 0.000000213 0.000000381 0.000000257 21 6 0.000000017 -0.000000026 -0.000000008 22 6 -0.000000046 -0.000000094 -0.000000058 23 6 -0.000000270 -0.000000170 -0.000000195 24 6 0.000000137 -0.000000179 -0.000000021 25 6 0.000000397 -0.000000240 0.000000064 26 6 0.000000287 -0.000000307 -0.000000010 27 6 0.000000551 -0.000000377 0.000000075 28 6 0.000000945 -0.000000350 0.000000247 29 6 0.000001065 -0.000000278 0.000000335 30 6 0.000000789 -0.000000231 0.000000250 31 6 0.000001210 -0.000000403 0.000000363 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001051 -0.000000311 -0.000000593 34 1 -0.000000757 0.000000692 -0.000000032 35 1 0.000000034 0.000001256 0.000000551 36 1 0.000000311 -0.000000059 0.000000115 37 1 -0.000000436 -0.000000206 -0.000000280 38 1 -0.000000013 -0.000000329 -0.000000142 39 1 0.000000463 -0.000000424 0.000000022 40 1 0.000001357 -0.000000266 0.000000475 41 1 0.000000879 -0.000000169 0.000000309 42 1 0.000000043 -0.000000427 -0.000000166 43 1 -0.000000327 -0.000000578 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 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 0.000000006 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= 2.14D-11 DEPred=-1.40D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.85112677D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00003 -0.00003 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00003 -0.00003 0.04733 D81 0.05651 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.188104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178113 5.331332 7.730135 2 9 0 -0.352826 7.444786 1.377615 3 9 0 2.907615 10.175719 4.807864 4 8 0 2.678595 5.922072 5.014925 5 1 0 1.729882 5.728160 4.974037 6 7 0 5.251786 6.053665 1.657568 7 7 0 4.960968 8.133039 2.522914 8 7 0 4.759210 7.181688 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252192 7.403803 1.456851 12 6 0 4.934368 5.954325 2.939268 13 6 0 4.383983 7.547950 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413920 3.174355 17 6 0 0.426766 8.133828 2.247579 18 6 0 0.414294 9.532601 2.229129 19 6 0 1.242969 10.213560 3.107059 20 6 0 2.014226 9.506324 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175591 7.115836 7.593917 23 6 0 1.757074 5.490074 9.365802 24 6 0 1.630337 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080232 6.424618 12.164959 27 6 0 0.738683 6.893830 13.426694 28 6 0 0.581022 8.273690 13.639508 29 6 0 0.770156 9.173892 12.576468 30 6 0 1.111146 8.694467 11.319403 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478906 7.860738 0.503267 33 1 0 4.821124 5.044706 3.509832 34 1 0 1.144098 6.332378 3.136368 35 1 0 -0.281981 10.036588 1.560102 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978875 38 1 0 1.200855 5.356509 12.025053 39 1 0 0.594880 6.199625 14.246731 40 1 0 0.648860 10.238587 12.741198 41 1 0 1.257457 9.383463 10.496450 42 1 0 4.635618 8.596733 4.966886 43 1 0 4.951818 6.938780 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720961 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634525 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490214 6.637305 4.468329 4.398299 24 C 2.575641 8.621214 6.095162 4.931405 4.900138 25 C 4.010474 9.852689 7.098530 6.394726 6.340076 26 C 4.697689 10.929830 8.457951 7.343725 7.253720 27 C 6.079815 12.110957 9.474138 8.687085 8.590034 28 C 6.791823 12.325307 9.328916 9.182231 9.104394 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031748 31 C 8.218717 13.638162 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705294 5.243160 5.129184 38 H 4.404769 10.960966 8.844526 7.186479 7.080595 39 H 6.762144 12.963901 10.500013 9.468112 9.353789 40 H 7.178476 11.744775 8.248861 9.080057 9.046621 41 H 4.991981 9.460689 5.975843 6.636865 6.639388 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631024 12.997687 17 C 5.287344 4.542554 4.603622 6.676110 13.794617 18 C 5.985901 4.766270 5.095838 6.925844 13.779597 19 C 5.956204 4.300385 4.657749 6.205512 12.996912 20 C 5.277266 3.567313 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311266 10.533178 9.463183 3.728838 4.841880 27 C 12.632748 11.758220 10.733207 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941674 10.131297 4.231623 3.518079 30 C 10.838348 9.618448 8.778775 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264645 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103006 7.856581 14.463839 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152615 10.589533 9.435366 4.086545 5.639627 39 H 13.423677 12.658937 11.586524 5.835936 3.498547 40 H 12.710129 11.288974 10.584219 4.868846 3.501103 41 H 10.255148 8.880137 8.145736 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630655 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533760 10.009441 8.122230 7.327448 8.305870 27 C 12.802694 11.334574 9.360036 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700755 7.966989 8.645798 30 C 10.774228 9.609998 7.357414 6.590908 7.312684 31 C 14.452296 13.192349 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501810 9.841138 8.166763 7.374750 8.443100 39 H 13.664612 12.114044 10.239155 9.476275 10.435222 40 H 12.512520 11.523816 9.152567 8.458810 9.015590 41 H 10.079252 9.076876 6.726591 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509806 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045335 10.084783 10.431862 9.819782 8.784982 27 C 10.274661 11.252000 11.508858 10.852179 9.873016 28 C 10.517025 11.393832 11.480828 10.730040 9.831529 29 C 9.573853 10.386799 10.359669 9.538038 8.681082 30 C 8.245320 9.114860 9.155389 8.352701 7.427914 31 C 11.879744 12.709086 12.735153 11.964341 11.117824 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086728 10.193710 10.677947 10.154966 9.078640 39 H 11.153700 12.155207 12.472534 11.858499 10.868307 40 H 9.988836 10.704923 10.538360 9.652473 8.885885 41 H 7.582842 8.384242 8.311544 7.435884 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063747 11.410332 33 H 4.675926 5.288495 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139844 9.260534 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546148 13.799261 14.025713 13.025317 11.694495 33 H 9.529409 10.882543 11.446185 10.754739 9.384779 34 H 9.029287 10.313603 10.695873 9.865572 8.517194 35 H 11.285608 12.318064 12.237837 11.100071 9.949173 36 H 6.272664 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226475 5.280085 5.317433 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316917 9.468597 9.579065 8.554569 7.265392 43 H 7.692838 8.944020 9.302260 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085423 5.297138 3.913834 0.000000 35 H 13.449739 6.248123 7.400136 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233198 7.071230 10.193278 38 H 4.586665 12.542904 9.258108 8.942274 11.559289 39 H 2.679547 14.679775 11.596378 11.124721 13.283137 40 H 2.681472 13.369760 11.384301 10.380582 11.221595 41 H 4.602936 10.954590 8.963111 7.968235 9.091467 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492018 10.401404 8.889874 43 H 3.311284 6.023459 7.659281 9.766469 9.016690 41 42 43 41 H 0.000000 42 H 6.527403 0.000000 43 H 6.649677 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859803967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000025 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2440 2285. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3194 519. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000107 -0.000000257 2 9 -0.000000660 0.000001295 0.000000273 3 9 0.000000442 0.000000040 0.000000208 4 8 -0.000000656 0.000000078 -0.000000245 5 1 -0.000000701 0.000000338 -0.000000158 6 7 -0.000000997 -0.000000217 -0.000000515 7 7 -0.000000344 -0.000000238 -0.000000266 8 7 -0.000000508 -0.000000296 -0.000000322 9 7 0.000000246 -0.000000139 0.000000053 10 7 0.000001437 -0.000000449 0.000000435 11 6 -0.000000666 -0.000000176 -0.000000380 12 6 -0.000000869 -0.000000279 -0.000000511 13 6 -0.000000243 -0.000000353 -0.000000244 14 6 -0.000000266 0.000000012 -0.000000104 15 6 -0.000000182 0.000000392 0.000000080 16 6 -0.000000478 0.000000690 0.000000080 17 6 -0.000000390 0.000000965 0.000000249 18 6 -0.000000015 0.000000998 0.000000418 19 6 0.000000280 0.000000660 0.000000424 20 6 0.000000154 0.000000381 0.000000225 21 6 0.000000012 -0.000000052 -0.000000009 22 6 -0.000000044 -0.000000057 -0.000000063 23 6 -0.000000277 -0.000000165 -0.000000185 24 6 0.000000112 -0.000000185 -0.000000028 25 6 0.000000406 -0.000000246 0.000000074 26 6 0.000000294 -0.000000312 -0.000000019 27 6 0.000000562 -0.000000371 0.000000086 28 6 0.000000940 -0.000000349 0.000000252 29 6 0.000001048 -0.000000275 0.000000332 30 6 0.000000786 -0.000000229 0.000000247 31 6 0.000001219 -0.000000406 0.000000351 32 1 -0.000000653 -0.000000142 -0.000000345 33 1 -0.000001054 -0.000000305 -0.000000589 34 1 -0.000000755 0.000000697 -0.000000025 35 1 0.000000032 0.000001250 0.000000551 36 1 0.000000313 -0.000000054 0.000000106 37 1 -0.000000432 -0.000000204 -0.000000276 38 1 -0.000000000 -0.000000328 -0.000000145 39 1 0.000000468 -0.000000422 0.000000021 40 1 0.000001351 -0.000000269 0.000000473 41 1 0.000000872 -0.000000170 0.000000305 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000572 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000008 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= -4.27D-11 DEPred=-1.19D-12 R= 3.60D+01 Trust test= 3.60D+01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.50642399D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 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0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 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0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00004 0.00004 -3.09443 D80 0.04733 0.00000 0.00000 0.00004 0.00004 0.04737 D81 0.05649 0.00000 0.00000 0.00004 0.00004 0.05653 D82 -3.08490 0.00000 0.00000 0.00004 0.00004 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.567264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331333 7.730132 2 9 0 -0.352820 7.444806 1.377603 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678581 5.922073 5.014922 5 1 0 1.729868 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657573 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759208 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995534 11 6 0 5.252198 7.403792 1.456857 12 6 0 4.934362 5.954315 2.939272 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426773 8.133843 2.247570 18 6 0 0.414309 9.532616 2.229121 19 6 0 1.242984 10.213570 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757063 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080278 6.424620 12.164969 27 6 0 0.738732 6.893831 13.426706 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770113 9.173887 12.576461 30 6 0 1.111102 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478917 7.860726 0.503274 33 1 0 4.821111 5.044696 3.509836 34 1 0 1.144093 6.332388 3.136361 35 1 0 -0.281960 10.036607 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614392 4.611565 9.978872 38 1 0 1.200940 5.356515 12.025071 39 1 0 0.594967 6.199629 14.246751 40 1 0 0.648783 10.238580 12.741184 41 1 0 1.257376 9.383458 10.496434 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951808 6.938769 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274543 10 N 9.379017 14.720975 11.618802 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562143 5.710925 5.041782 3.065601 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490222 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697688 10.929859 8.457949 7.343725 7.253728 27 C 6.079814 12.110985 9.474138 8.687085 8.590041 28 C 6.791822 12.325320 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401847 30 C 5.033084 10.126397 6.915317 7.063251 7.031742 31 C 8.218716 13.638175 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522703 5.652895 6.212155 33 H 4.987843 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129185 38 H 4.404767 10.961009 8.844521 7.186478 7.080609 39 H 6.762142 12.963940 10.500011 9.468112 9.353800 40 H 7.178476 11.744758 8.248869 9.080057 9.046613 41 H 4.991981 9.460665 5.975851 6.636865 6.639376 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132024 16 C 4.560272 3.911296 3.607674 5.631028 12.997695 17 C 5.287344 4.542553 4.603621 6.676115 13.794629 18 C 5.985901 4.766269 5.095837 6.925850 13.779610 19 C 5.956205 4.300385 4.657749 6.205517 12.996923 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533166 9.463169 3.728837 4.841880 27 C 12.632736 11.758210 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856588 14.463856 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195339 8.898963 7.664337 3.347441 7.724821 38 H 11.152594 10.589512 9.435343 4.086543 5.639627 39 H 13.423660 12.658921 11.586506 5.835936 3.498547 40 H 12.710140 11.288988 10.584232 4.868848 3.501103 41 H 10.255162 8.880154 8.145752 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533748 10.009427 8.122214 7.327446 8.305879 27 C 12.802684 11.334561 9.360023 8.589731 9.505051 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700761 7.966992 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312684 31 C 14.452294 13.192345 10.997144 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501790 9.841115 8.166737 7.374746 8.443112 39 H 13.664597 12.114025 10.239135 9.476272 10.435234 40 H 12.512533 11.523827 9.152581 8.458814 9.015588 41 H 10.079267 9.076890 6.726610 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857962 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921765 8.924995 9.178730 8.497323 7.470785 26 C 9.045352 10.084806 10.431885 9.819798 8.784990 27 C 10.274678 11.252023 11.508881 10.852195 9.873025 28 C 10.517033 11.393843 11.480840 10.730050 9.831535 29 C 9.573851 10.386797 10.359668 9.538039 8.681084 30 C 8.245316 9.114855 9.155385 8.352700 7.427915 31 C 11.879752 12.709098 12.735166 11.964352 11.117831 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873684 7.743909 38 H 9.086753 10.193744 10.677979 10.154987 9.078651 39 H 11.153722 12.155238 12.472565 11.858520 10.868318 40 H 9.988827 10.704911 10.538350 9.652468 8.885885 41 H 7.582827 8.384222 8.311526 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641934 6.315943 6.646486 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025711 13.025324 11.694502 33 H 9.529394 10.882529 11.446179 10.754742 9.384784 34 H 9.029304 10.313619 10.695879 9.865569 8.517189 35 H 11.285636 12.318093 12.237851 11.100069 9.949169 36 H 6.272663 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468582 9.579061 8.554578 7.265402 43 H 7.692814 8.943998 9.302253 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085430 5.297138 3.913835 0.000000 35 H 13.449755 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233193 7.071235 10.193287 38 H 4.586665 12.542885 9.258083 8.942300 11.559328 39 H 2.679547 14.679761 11.596358 11.124744 13.283175 40 H 2.681472 13.369772 11.384311 10.380572 11.221582 41 H 4.602936 10.954604 8.963125 7.968219 9.091445 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491989 10.401382 8.889892 43 H 3.311284 6.023453 7.659243 9.766438 9.016708 41 42 43 41 H 0.000000 42 H 6.527428 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858620307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2871 1384. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000089 -0.000000247 2 9 -0.000000666 0.000001284 0.000000263 3 9 0.000000440 0.000000051 0.000000214 4 8 -0.000000644 0.000000088 -0.000000250 5 1 -0.000000718 0.000000326 -0.000000170 6 7 -0.000000997 -0.000000204 -0.000000536 7 7 -0.000000365 -0.000000228 -0.000000245 8 7 -0.000000479 -0.000000284 -0.000000354 9 7 0.000000238 -0.000000125 0.000000050 10 7 0.000001446 -0.000000456 0.000000415 11 6 -0.000000664 -0.000000214 -0.000000356 12 6 -0.000000888 -0.000000267 -0.000000493 13 6 -0.000000252 -0.000000337 -0.000000268 14 6 -0.000000280 0.000000032 -0.000000122 15 6 -0.000000184 0.000000327 0.000000082 16 6 -0.000000452 0.000000682 0.000000113 17 6 -0.000000378 0.000001015 0.000000269 18 6 -0.000000033 0.000000967 0.000000417 19 6 0.000000223 0.000000729 0.000000364 20 6 0.000000208 0.000000342 0.000000258 21 6 0.000000018 -0.000000029 -0.000000007 22 6 -0.000000051 -0.000000108 -0.000000043 23 6 -0.000000267 -0.000000180 -0.000000211 24 6 0.000000140 -0.000000177 -0.000000030 25 6 0.000000397 -0.000000238 0.000000064 26 6 0.000000286 -0.000000312 -0.000000008 27 6 0.000000549 -0.000000383 0.000000075 28 6 0.000000945 -0.000000358 0.000000255 29 6 0.000001069 -0.000000273 0.000000331 30 6 0.000000794 -0.000000228 0.000000237 31 6 0.000001202 -0.000000393 0.000000387 32 1 -0.000000654 -0.000000140 -0.000000341 33 1 -0.000001050 -0.000000319 -0.000000589 34 1 -0.000000758 0.000000697 -0.000000032 35 1 0.000000046 0.000001251 0.000000562 36 1 0.000000310 -0.000000056 0.000000118 37 1 -0.000000435 -0.000000203 -0.000000281 38 1 -0.000000017 -0.000000330 -0.000000143 39 1 0.000000462 -0.000000424 0.000000021 40 1 0.000001358 -0.000000259 0.000000476 41 1 0.000000881 -0.000000170 0.000000311 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000486 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 0.000000011 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= -1.64D-11 DEPred=-2.57D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.23072896D-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= 6.93031835D-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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 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0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04737 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05653 -0.00000 0.00000 -0.00005 -0.00005 0.05648 D82 -3.08486 -0.00000 0.00000 -0.00005 -0.00005 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-3.482904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444783 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547952 4.830521 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171941 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414291 9.532599 2.229130 19 6 0 1.242966 10.213559 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080224 6.424617 12.164957 27 6 0 0.738675 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770162 9.173893 12.576469 30 6 0 1.111154 8.694468 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144099 6.332376 3.136369 35 1 0 -0.281984 10.036585 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200841 5.356508 12.025050 39 1 0 0.594867 6.199625 14.246728 40 1 0 0.648872 10.238588 12.741200 41 1 0 1.257470 9.383464 10.496453 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618798 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929826 8.457951 7.343725 7.253719 27 C 6.079815 12.110952 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960959 8.844526 7.186479 7.080593 39 H 6.762144 12.963895 10.500013 9.468112 9.353787 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460693 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657750 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632750 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220851 35 H 6.818779 5.660302 6.103007 7.856580 14.463837 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639627 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710127 11.288972 10.584217 4.868846 3.501103 41 H 10.255146 8.880134 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902259 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009443 8.122233 7.327448 8.305869 27 C 12.802696 11.334576 9.360039 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118899 10.980979 8.700754 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841142 8.166767 7.374751 8.443098 39 H 13.664615 12.114047 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458809 9.015590 41 H 10.079249 9.076873 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924985 9.178719 8.497314 7.470780 26 C 9.045332 10.084779 10.431858 9.819779 8.784980 27 C 10.274659 11.251997 11.508854 10.852176 9.873014 28 C 10.517024 11.393830 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709084 12.735150 11.964340 11.117823 32 H 5.087662 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578447 9.258262 8.873679 7.743906 38 H 9.086724 10.193704 10.677942 10.154963 9.078639 39 H 11.153696 12.155202 12.472529 11.858495 10.868305 40 H 9.988837 10.704925 10.538362 9.652473 8.885885 41 H 7.582844 8.384245 8.311547 7.435886 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384778 34 H 9.029284 10.313600 10.695872 9.865573 8.517195 35 H 11.285603 12.318060 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468600 9.579065 8.554567 7.265390 43 H 7.692842 8.944023 9.302261 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449737 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542907 9.258111 8.942270 11.559282 39 H 2.679547 14.679778 11.596381 11.124718 13.283131 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091470 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492023 10.401408 8.889871 43 H 3.311283 6.023461 7.659288 9.766473 9.016687 41 42 43 41 H 0.000000 42 H 6.527399 0.000000 43 H 6.649673 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859997975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000043 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000110 -0.000000269 2 9 -0.000000660 0.000001296 0.000000274 3 9 0.000000428 0.000000026 0.000000193 4 8 -0.000000662 0.000000066 -0.000000247 5 1 -0.000000692 0.000000346 -0.000000154 6 7 -0.000000999 -0.000000226 -0.000000500 7 7 -0.000000339 -0.000000234 -0.000000273 8 7 -0.000000514 -0.000000305 -0.000000322 9 7 0.000000247 -0.000000147 0.000000057 10 7 0.000001433 -0.000000446 0.000000444 11 6 -0.000000668 -0.000000157 -0.000000385 12 6 -0.000000865 -0.000000292 -0.000000512 13 6 -0.000000238 -0.000000355 -0.000000239 14 6 -0.000000264 -0.000000004 -0.000000090 15 6 -0.000000178 0.000000433 0.000000081 16 6 -0.000000494 0.000000685 0.000000062 17 6 -0.000000400 0.000000937 0.000000240 18 6 -0.000000009 0.000001011 0.000000414 19 6 0.000000312 0.000000635 0.000000462 20 6 0.000000151 0.000000411 0.000000224 21 6 0.000000010 -0.000000052 -0.000000010 22 6 -0.000000041 -0.000000043 -0.000000073 23 6 -0.000000279 -0.000000155 -0.000000171 24 6 0.000000106 -0.000000188 -0.000000022 25 6 0.000000408 -0.000000250 0.000000076 26 6 0.000000296 -0.000000309 -0.000000023 27 6 0.000000565 -0.000000365 0.000000087 28 6 0.000000939 -0.000000343 0.000000245 29 6 0.000001044 -0.000000279 0.000000334 30 6 0.000000782 -0.000000231 0.000000255 31 6 0.000001225 -0.000000412 0.000000339 32 1 -0.000000652 -0.000000141 -0.000000348 33 1 -0.000001054 -0.000000298 -0.000000592 34 1 -0.000000754 0.000000694 -0.000000022 35 1 0.000000022 0.000001253 0.000000543 36 1 0.000000314 -0.000000055 0.000000103 37 1 -0.000000432 -0.000000205 -0.000000274 38 1 0.000000004 -0.000000328 -0.000000145 39 1 0.000000470 -0.000000422 0.000000022 40 1 0.000001349 -0.000000274 0.000000471 41 1 0.000000870 -0.000000170 0.000000303 42 1 0.000000044 -0.000000427 -0.000000165 43 1 -0.000000327 -0.000000570 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000485 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 0.000000014 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= 2.18D-11 DEPred=-3.48D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.98233702D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00006 0.00006 -3.09441 D80 0.04733 0.00000 0.00000 0.00006 0.00006 0.04739 D81 0.05648 0.00000 0.00000 0.00007 0.00007 0.05654 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.298879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178092 5.331333 7.730131 2 9 0 -0.352817 7.444814 1.377598 3 9 0 2.907628 10.175719 4.807867 4 8 0 2.678576 5.922073 5.014921 5 1 0 1.729862 5.728168 4.974032 6 7 0 5.251783 6.053649 1.657576 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181675 3.479126 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252200 7.403787 1.456860 12 6 0 4.934359 5.954310 2.939274 13 6 0 4.383977 7.547939 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110986 4.082102 16 6 0 1.171941 7.413934 3.174346 17 6 0 0.426776 8.133849 2.247567 18 6 0 0.414315 9.532622 2.229118 19 6 0 1.242991 10.213574 3.107053 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757058 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080297 6.424621 12.164974 27 6 0 0.738752 6.893831 13.426711 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770096 9.173886 12.576458 30 6 0 1.111084 8.694462 11.319391 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478922 7.860721 0.503277 33 1 0 4.821106 5.044692 3.509838 34 1 0 1.144090 6.332393 3.136359 35 1 0 -0.281952 10.036615 1.560087 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614385 4.611566 9.978871 38 1 0 1.200974 5.356517 12.025078 39 1 0 0.595001 6.199630 14.246759 40 1 0 0.648752 10.238577 12.741178 41 1 0 1.257344 9.383456 10.496427 42 1 0 4.635619 8.596720 4.966893 43 1 0 4.951804 6.938765 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720981 11.618804 11.770279 11.680690 11 C 7.286915 5.605728 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381706 3.644191 5.091526 4.872277 19 C 6.788486 3.633683 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852704 7.098532 6.394725 6.340078 26 C 4.697687 10.929871 8.457948 7.343725 7.253732 27 C 6.079813 12.110996 9.474138 8.687084 8.590044 28 C 6.791822 12.325325 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401845 30 C 5.033084 10.126394 6.915319 7.063250 7.031740 31 C 8.218716 13.638180 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267096 7.705294 5.243160 5.129186 38 H 4.404767 10.961026 8.844519 7.186478 7.080615 39 H 6.762142 12.963956 10.500010 9.468112 9.353805 40 H 7.178476 11.744752 8.248872 9.080057 9.046609 41 H 4.991981 9.460655 5.975854 6.636865 6.639371 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676118 13.794634 18 C 5.985901 4.766269 5.095837 6.925852 13.779616 19 C 5.956205 4.300385 4.657749 6.205519 12.996928 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859110 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445863 5.401555 26 C 11.311248 10.533161 9.463163 3.728836 4.841880 27 C 12.632732 11.758205 10.733189 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596655 29 C 12.208332 10.941684 10.131305 4.231625 3.518079 30 C 10.838356 9.618459 8.778785 2.843844 4.842468 31 C 14.456235 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374658 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856591 14.463862 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664336 3.347441 7.724819 38 H 11.152585 10.589504 9.435333 4.086542 5.639627 39 H 13.423653 12.658914 11.586498 5.835935 3.498547 40 H 12.710144 11.288994 10.584238 4.868849 3.501103 41 H 10.255167 8.880161 8.145759 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533744 10.009421 8.122208 7.327445 8.305883 27 C 12.802680 11.334555 9.360017 8.589730 9.505055 28 C 13.076452 11.782448 9.622233 8.875556 9.660753 29 C 12.118909 10.980986 8.700764 7.966993 8.645798 30 C 10.774238 9.610006 7.357425 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501782 9.841106 8.166727 7.374744 8.443117 39 H 13.664590 12.114018 10.239127 9.476271 10.435238 40 H 12.512538 11.523831 9.152587 8.458815 9.015587 41 H 10.079273 9.076896 6.726618 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311279 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457416 6.354259 25 C 7.921768 8.924999 9.178734 8.497326 7.470787 26 C 9.045359 10.084815 10.431894 9.819804 8.784994 27 C 10.274685 11.252033 11.508890 10.852202 9.873028 28 C 10.517036 11.393848 11.480845 10.730054 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155384 8.352699 7.427916 31 C 11.879755 12.709102 12.735171 11.964356 11.117834 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578459 9.258274 8.873687 7.743910 38 H 9.086763 10.193757 10.677992 10.154996 9.078655 39 H 11.153731 12.155251 12.472577 11.858528 10.868323 40 H 9.988824 10.704907 10.538346 9.652466 8.885885 41 H 7.582821 8.384215 8.311519 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900329 10.063744 11.410329 33 H 4.675925 5.288492 6.624125 7.230801 8.677641 34 H 3.900276 4.641935 6.315945 6.646489 8.020032 35 H 6.056509 7.139850 9.260546 8.993844 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912716 7.107873 43 H 2.760518 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799247 14.025711 13.025326 11.694505 33 H 9.529388 10.882523 11.446177 10.754744 9.384786 34 H 9.029311 10.313625 10.695882 9.865568 8.517187 35 H 11.285647 12.318104 12.237857 11.100069 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316892 9.468576 9.579060 8.554582 7.265406 43 H 7.692804 8.943989 9.302250 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297138 3.913835 0.000000 35 H 13.449761 6.248122 7.400137 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233190 7.071237 10.193290 38 H 4.586666 12.542878 9.258073 8.942310 11.559343 39 H 2.679547 14.679755 11.596349 11.124753 13.283191 40 H 2.681472 13.369778 11.384314 10.380568 11.221577 41 H 4.602936 10.954610 8.963130 7.968213 9.091436 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678927 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491978 10.401373 8.889900 43 H 3.311284 6.023450 7.659227 9.766426 9.016716 41 42 43 41 H 0.000000 42 H 6.527438 0.000000 43 H 6.649713 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858172562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000058 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3430 2718. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000495 -0.000000085 -0.000000268 2 9 -0.000000668 0.000001285 0.000000261 3 9 0.000000401 0.000000021 0.000000182 4 8 -0.000000646 0.000000087 -0.000000252 5 1 -0.000000716 0.000000327 -0.000000173 6 7 -0.000000996 -0.000000216 -0.000000541 7 7 -0.000000370 -0.000000220 -0.000000244 8 7 -0.000000469 -0.000000290 -0.000000362 9 7 0.000000239 -0.000000107 0.000000035 10 7 0.000001442 -0.000000448 0.000000438 11 6 -0.000000664 -0.000000212 -0.000000346 12 6 -0.000000895 -0.000000261 -0.000000488 13 6 -0.000000252 -0.000000327 -0.000000266 14 6 -0.000000284 0.000000023 -0.000000112 15 6 -0.000000197 0.000000365 0.000000067 16 6 -0.000000445 0.000000676 0.000000123 17 6 -0.000000376 0.000001010 0.000000272 18 6 -0.000000029 0.000000987 0.000000427 19 6 0.000000235 0.000000682 0.000000378 20 6 0.000000242 0.000000375 0.000000276 21 6 0.000000020 -0.000000014 -0.000000004 22 6 -0.000000048 -0.000000117 -0.000000054 23 6 -0.000000269 -0.000000195 -0.000000207 24 6 0.000000145 -0.000000171 -0.000000014 25 6 0.000000395 -0.000000233 0.000000059 26 6 0.000000282 -0.000000317 0.000000019 27 6 0.000000542 -0.000000338 0.000000085 28 6 0.000000940 -0.000000342 0.000000279 29 6 0.000001063 -0.000000304 0.000000372 30 6 0.000000786 -0.000000209 0.000000254 31 6 0.000001226 -0.000000431 0.000000288 32 1 -0.000000654 -0.000000141 -0.000000341 33 1 -0.000001049 -0.000000319 -0.000000592 34 1 -0.000000759 0.000000694 -0.000000035 35 1 0.000000044 0.000001253 0.000000557 36 1 0.000000309 -0.000000064 0.000000120 37 1 -0.000000437 -0.000000217 -0.000000274 38 1 -0.000000017 -0.000000336 -0.000000145 39 1 0.000000465 -0.000000424 0.000000011 40 1 0.000001361 -0.000000268 0.000000468 41 1 0.000000882 -0.000000170 0.000000305 42 1 0.000000044 -0.000000429 -0.000000166 43 1 -0.000000328 -0.000000580 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 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 0.000000012 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= 5.46D-12 DEPred=-6.30D-12 R=-8.66D-01 Trust test=-8.66D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.33770792D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00005 -0.00005 -3.09445 D80 0.04739 -0.00000 0.00000 -0.00004 -0.00004 0.04734 D81 0.05654 -0.00000 0.00000 -0.00005 -0.00005 0.05650 D82 -3.08484 -0.00000 0.00000 -0.00005 -0.00005 -3.08489 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-3.193225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352825 7.444792 1.377611 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678591 5.922072 5.014924 5 1 0 1.729878 5.728162 4.974036 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960969 8.133035 2.522915 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995530 11 6 0 5.252193 7.403799 1.456853 12 6 0 4.934366 5.954322 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174354 17 6 0 0.426768 8.133833 2.247577 18 6 0 0.414298 9.532606 2.229127 19 6 0 1.242973 10.213563 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080245 6.424618 12.164962 27 6 0 0.738698 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770143 9.173891 12.576466 30 6 0 1.111133 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860733 0.503269 33 1 0 4.821120 5.044703 3.509834 34 1 0 1.144096 6.332381 3.136367 35 1 0 -0.281975 10.036594 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614404 4.611564 9.978874 38 1 0 1.200880 5.356511 12.025058 39 1 0 0.594906 6.199626 14.246737 40 1 0 0.648837 10.238585 12.741194 41 1 0 1.257433 9.383461 10.496445 42 1 0 4.635618 8.596731 4.966887 43 1 0 4.951815 6.938778 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232076 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720965 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929838 8.457950 7.343725 7.253723 27 C 6.079814 12.110965 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960978 8.844524 7.186479 7.080599 39 H 6.762143 12.963912 10.500013 9.468112 9.353793 40 H 7.178476 11.744769 8.248864 9.080057 9.046619 41 H 4.991981 9.460682 5.975846 6.636865 6.639385 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794620 18 C 5.985901 4.766270 5.095838 6.925846 13.779600 19 C 5.956205 4.300385 4.657749 6.205514 12.996915 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311262 10.533174 9.463179 3.728837 4.841880 27 C 12.632744 11.758218 10.733203 4.873960 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941676 10.131299 4.231624 3.518079 30 C 10.838350 9.618450 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856583 14.463844 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152609 10.589527 9.435360 4.086545 5.639627 39 H 13.423672 12.658933 11.586519 5.835936 3.498547 40 H 12.710132 11.288979 10.584223 4.868847 3.501103 41 H 10.255152 8.880142 8.145741 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533757 10.009437 8.122226 7.327447 8.305873 27 C 12.802691 11.334570 9.360032 8.589732 9.505045 28 C 13.076454 11.782453 9.622237 8.875556 9.660747 29 C 12.118902 10.980981 8.700757 7.966990 8.645798 30 C 10.774230 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501804 9.841131 8.166755 7.374749 8.443104 39 H 13.664608 12.114038 10.239149 9.476274 10.435225 40 H 12.512524 11.523819 9.152571 8.458811 9.015589 41 H 10.079256 9.076880 6.726597 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924989 9.178723 8.497317 7.470782 26 C 9.045339 10.084789 10.431868 9.819786 8.784984 27 C 10.274666 11.252007 11.508864 10.852184 9.873018 28 C 10.517027 11.393835 11.480831 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086735 10.193720 10.677956 10.154973 9.078644 39 H 11.153706 12.155216 12.472543 11.858505 10.868310 40 H 9.988833 10.704919 10.538357 9.652471 8.885885 41 H 7.582837 8.384236 8.311538 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646482 8.020025 35 H 6.056508 7.139846 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799258 14.025713 13.025319 11.694497 33 H 9.529404 10.882538 11.446182 10.754740 9.384780 34 H 9.029292 10.313607 10.695874 9.865571 8.517193 35 H 11.285616 12.318072 12.237841 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316912 9.468593 9.579064 8.554572 7.265395 43 H 7.692831 8.944013 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449743 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542898 9.258100 8.942281 11.559300 39 H 2.679547 14.679771 11.596371 11.124728 13.283148 40 H 2.681472 13.369764 11.384303 10.380579 11.221591 41 H 4.602936 10.954594 8.963115 7.968230 9.091460 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492010 10.401398 8.889879 43 H 3.311284 6.023458 7.659270 9.766460 9.016696 41 42 43 41 H 0.000000 42 H 6.527411 0.000000 43 H 6.649685 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859649636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000041 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3442 2663. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000103 -0.000000257 2 9 -0.000000660 0.000001295 0.000000276 3 9 0.000000480 0.000000069 0.000000240 4 8 -0.000000657 0.000000083 -0.000000242 5 1 -0.000000701 0.000000335 -0.000000156 6 7 -0.000000996 -0.000000210 -0.000000522 7 7 -0.000000343 -0.000000257 -0.000000257 8 7 -0.000000512 -0.000000286 -0.000000323 9 7 0.000000251 -0.000000131 0.000000041 10 7 0.000001435 -0.000000449 0.000000438 11 6 -0.000000666 -0.000000172 -0.000000389 12 6 -0.000000868 -0.000000274 -0.000000502 13 6 -0.000000244 -0.000000366 -0.000000252 14 6 -0.000000263 0.000000034 -0.000000113 15 6 -0.000000183 0.000000352 0.000000079 16 6 -0.000000477 0.000000702 0.000000080 17 6 -0.000000381 0.000000991 0.000000255 18 6 -0.000000007 0.000000998 0.000000423 19 6 0.000000255 0.000000647 0.000000396 20 6 0.000000113 0.000000360 0.000000202 21 6 0.000000013 -0.000000063 -0.000000018 22 6 -0.000000047 -0.000000060 -0.000000055 23 6 -0.000000277 -0.000000175 -0.000000186 24 6 0.000000105 -0.000000188 -0.000000028 25 6 0.000000407 -0.000000245 0.000000080 26 6 0.000000292 -0.000000323 -0.000000010 27 6 0.000000561 -0.000000353 0.000000091 28 6 0.000000934 -0.000000350 0.000000271 29 6 0.000001045 -0.000000282 0.000000343 30 6 0.000000788 -0.000000218 0.000000241 31 6 0.000001228 -0.000000414 0.000000329 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001054 -0.000000308 -0.000000587 34 1 -0.000000756 0.000000703 -0.000000022 35 1 0.000000038 0.000001243 0.000000559 36 1 0.000000314 -0.000000050 0.000000106 37 1 -0.000000432 -0.000000205 -0.000000272 38 1 0.000000003 -0.000000330 -0.000000150 39 1 0.000000469 -0.000000423 0.000000016 40 1 0.000001352 -0.000000268 0.000000469 41 1 0.000000873 -0.000000172 0.000000303 42 1 0.000000046 -0.000000429 -0.000000164 43 1 -0.000000325 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000009 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= -1.32D-11 DEPred=-3.19D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.71267862D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00004 0.00004 -3.09441 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04739 D81 0.05650 0.00000 0.00000 0.00004 0.00004 0.05654 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.668840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331333 7.730131 2 9 0 -0.352818 7.444812 1.377600 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678577 5.922073 5.014922 5 1 0 1.729863 5.728168 4.974032 6 7 0 5.251783 6.053650 1.657575 7 7 0 4.960976 8.133025 2.522921 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158442 15.995536 11 6 0 5.252199 7.403788 1.456859 12 6 0 4.934360 5.954311 2.939274 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413933 3.174347 17 6 0 0.426776 8.133848 2.247568 18 6 0 0.414314 9.532621 2.229119 19 6 0 1.242989 10.213573 3.107054 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080292 6.424621 12.164973 27 6 0 0.738747 6.893831 13.426710 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770100 9.173886 12.576458 30 6 0 1.111088 8.694463 11.319391 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860722 0.503276 33 1 0 4.821107 5.044693 3.509838 34 1 0 1.144091 6.332392 3.136359 35 1 0 -0.281954 10.036613 1.560089 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614387 4.611565 9.978871 38 1 0 1.200966 5.356517 12.025077 39 1 0 0.594993 6.199630 14.246758 40 1 0 0.648759 10.238577 12.741179 41 1 0 1.257351 9.383456 10.496428 42 1 0 4.635619 8.596720 4.966892 43 1 0 4.951806 6.938766 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274543 10 N 9.379017 14.720979 11.618803 11.770279 11.680689 11 C 7.286916 5.605727 4.940635 4.634525 5.252148 12 C 5.562141 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490225 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900140 25 C 4.010474 9.852703 7.098531 6.394725 6.340078 26 C 4.697687 10.929868 8.457948 7.343725 7.253731 27 C 6.079813 12.110993 9.474138 8.687085 8.590043 28 C 6.791822 12.325323 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119341 8.449462 8.401845 30 C 5.033084 10.126395 6.915318 7.063250 7.031740 31 C 8.218716 13.638179 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961021 8.844519 7.186478 7.080614 39 H 6.762142 12.963952 10.500010 9.468112 9.353804 40 H 7.178476 11.744753 8.248871 9.080057 9.046610 41 H 4.991981 9.460657 5.975853 6.636865 6.639372 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560272 3.911295 3.607674 5.631029 12.997697 17 C 5.287345 4.542553 4.603621 6.676117 13.794633 18 C 5.985901 4.766269 5.095837 6.925852 13.779614 19 C 5.956205 4.300385 4.657749 6.205518 12.996927 20 C 5.277268 3.567314 3.633363 5.090814 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320425 9.368624 8.378146 2.445863 5.401555 26 C 11.311249 10.533162 9.463164 3.728837 4.841880 27 C 12.632733 11.758206 10.733191 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208332 10.941683 10.131305 4.231625 3.518079 30 C 10.838355 9.618458 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103005 7.856590 14.463860 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898962 7.664336 3.347441 7.724820 38 H 11.152588 10.589506 9.435336 4.086543 5.639627 39 H 13.423655 12.658916 11.586500 5.835935 3.498547 40 H 12.710143 11.288993 10.584236 4.868849 3.501103 41 H 10.255166 8.880159 8.145758 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999567 6.188548 7.093479 26 C 11.533745 10.009423 8.122210 7.327445 8.305882 27 C 12.802681 11.334557 9.360018 8.589731 9.505054 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118909 10.980986 8.700763 7.966992 8.645798 30 C 10.774237 9.610006 7.357425 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501784 9.841108 8.166729 7.374745 8.443116 39 H 13.664592 12.114019 10.239129 9.476272 10.435237 40 H 12.512537 11.523830 9.152586 8.458815 9.015587 41 H 10.079271 9.076894 6.726616 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708982 8.311278 7.857964 6.714191 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045357 10.084813 10.431892 9.819803 8.784993 27 C 10.274683 11.252030 11.508888 10.852200 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681084 30 C 8.245314 9.114853 9.155384 8.352699 7.427915 31 C 11.879754 12.709101 12.735169 11.964355 11.117833 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086761 10.193754 10.677989 10.154994 9.078654 39 H 11.153729 12.155248 12.472574 11.858526 10.868321 40 H 9.988824 10.704907 10.538346 9.652466 8.885885 41 H 7.582822 8.384216 8.311520 7.435870 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675926 5.288492 6.624126 7.230802 8.677641 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993843 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229890 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107874 43 H 2.760518 3.459557 5.192559 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546134 13.799248 14.025711 13.025326 11.694504 33 H 9.529389 10.882524 11.446177 10.754743 9.384785 34 H 9.029310 10.313624 10.695881 9.865568 8.517187 35 H 11.285644 12.318101 12.237856 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468577 9.579060 8.554581 7.265406 43 H 7.692806 8.943992 9.302251 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085432 5.297137 3.913835 0.000000 35 H 13.449759 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071237 10.193289 38 H 4.586665 12.542880 9.258075 8.942308 11.559340 39 H 2.679547 14.679756 11.596351 11.124751 13.283187 40 H 2.681472 13.369776 11.384313 10.380569 11.221578 41 H 4.602936 10.954609 8.963129 7.968214 9.091438 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491981 10.401375 8.889898 43 H 3.311284 6.023451 7.659231 9.766429 9.016714 41 42 43 41 H 0.000000 42 H 6.527436 0.000000 43 H 6.649711 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858400903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3398 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000083 -0.000000259 2 9 -0.000000668 0.000001282 0.000000262 3 9 0.000000445 0.000000054 0.000000218 4 8 -0.000000643 0.000000086 -0.000000251 5 1 -0.000000718 0.000000327 -0.000000170 6 7 -0.000000995 -0.000000204 -0.000000542 7 7 -0.000000368 -0.000000233 -0.000000235 8 7 -0.000000477 -0.000000279 -0.000000364 9 7 0.000000238 -0.000000113 0.000000043 10 7 0.000001445 -0.000000454 0.000000420 11 6 -0.000000664 -0.000000214 -0.000000357 12 6 -0.000000891 -0.000000264 -0.000000483 13 6 -0.000000251 -0.000000336 -0.000000274 14 6 -0.000000279 0.000000034 -0.000000121 15 6 -0.000000186 0.000000330 0.000000081 16 6 -0.000000453 0.000000680 0.000000111 17 6 -0.000000373 0.000001024 0.000000273 18 6 -0.000000026 0.000000983 0.000000424 19 6 0.000000221 0.000000690 0.000000364 20 6 0.000000196 0.000000354 0.000000246 21 6 0.000000020 -0.000000026 -0.000000015 22 6 -0.000000051 -0.000000119 -0.000000040 23 6 -0.000000267 -0.000000186 -0.000000205 24 6 0.000000141 -0.000000181 -0.000000022 25 6 0.000000395 -0.000000235 0.000000063 26 6 0.000000282 -0.000000318 0.000000004 27 6 0.000000545 -0.000000365 0.000000077 28 6 0.000000943 -0.000000355 0.000000265 29 6 0.000001069 -0.000000284 0.000000345 30 6 0.000000794 -0.000000220 0.000000240 31 6 0.000001210 -0.000000403 0.000000360 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000319 -0.000000591 34 1 -0.000000759 0.000000697 -0.000000032 35 1 0.000000047 0.000001249 0.000000564 36 1 0.000000310 -0.000000055 0.000000120 37 1 -0.000000436 -0.000000207 -0.000000278 38 1 -0.000000017 -0.000000331 -0.000000146 39 1 0.000000461 -0.000000425 0.000000017 40 1 0.000001360 -0.000000261 0.000000474 41 1 0.000000883 -0.000000170 0.000000309 42 1 0.000000045 -0.000000427 -0.000000164 43 1 -0.000000325 -0.000000580 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000486 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 0.000000012 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= 4.41D-11 DEPred=-2.67D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.49516245D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00001 -0.00001 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87319 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00006 -0.00006 -3.09447 D80 0.04739 -0.00000 0.00000 -0.00006 -0.00006 0.04733 D81 0.05654 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.892649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444783 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960966 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171941 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414291 9.532598 2.229131 19 6 0 1.242966 10.213558 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080222 6.424617 12.164956 27 6 0 0.738673 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770164 9.173893 12.576470 30 6 0 1.111155 8.694468 11.319404 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478903 7.860740 0.503265 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200838 5.356508 12.025050 39 1 0 0.594863 6.199625 14.246727 40 1 0 0.648875 10.238589 12.741201 41 1 0 1.257473 9.383464 10.496453 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929824 8.457951 7.343725 7.253719 27 C 6.079815 12.110951 9.474138 8.687085 8.590033 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638158 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129183 38 H 4.404769 10.960957 8.844527 7.186479 7.080592 39 H 6.762144 12.963893 10.500013 9.468112 9.353787 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460694 5.975841 6.636865 6.639391 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676108 13.794614 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311269 10.533180 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152619 10.589537 9.435371 4.086546 5.639626 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710126 11.288971 10.584217 4.868846 3.501103 41 H 10.255145 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533763 10.009444 8.122234 7.327448 8.305868 27 C 12.802697 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980979 8.700753 7.966989 8.645797 30 C 10.774227 9.609997 7.357413 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501815 9.841143 8.166768 7.374751 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435220 40 H 12.512518 11.523813 9.152564 8.458809 9.015590 41 H 10.079249 9.076873 6.726587 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076877 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497313 7.470779 26 C 9.045331 10.084778 10.431857 9.819778 8.784980 27 C 10.274658 11.251996 11.508853 10.852175 9.873014 28 C 10.517023 11.393830 11.480825 10.730038 9.831527 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709083 12.735149 11.964339 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086723 10.193703 10.677940 10.154962 9.078638 39 H 11.153695 12.155201 12.472527 11.858494 10.868304 40 H 9.988837 10.704925 10.538362 9.652473 8.885885 41 H 7.582844 8.384246 8.311547 7.435886 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139843 9.260533 8.993829 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546150 13.799263 14.025713 13.025316 11.694494 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029284 10.313599 10.695871 9.865573 8.517195 35 H 11.285602 12.318058 12.237833 11.100070 9.949174 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468601 9.579065 8.554567 7.265390 43 H 7.692843 8.944024 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297137 3.913834 0.000000 35 H 13.449735 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193277 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679778 11.596382 11.124717 13.283129 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091471 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492024 10.401409 8.889870 43 H 3.311283 6.023461 7.659290 9.766475 9.016687 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860159801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000056 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2359 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000504 -0.000000108 -0.000000247 2 9 -0.000000659 0.000001294 0.000000276 3 9 0.000000487 0.000000072 0.000000244 4 8 -0.000000657 0.000000078 -0.000000243 5 1 -0.000000701 0.000000339 -0.000000153 6 7 -0.000000997 -0.000000207 -0.000000514 7 7 -0.000000338 -0.000000254 -0.000000262 8 7 -0.000000521 -0.000000287 -0.000000316 9 7 0.000000247 -0.000000148 0.000000060 10 7 0.000001437 -0.000000454 0.000000422 11 6 -0.000000666 -0.000000172 -0.000000395 12 6 -0.000000862 -0.000000284 -0.000000510 13 6 -0.000000241 -0.000000364 -0.000000247 14 6 -0.000000260 0.000000021 -0.000000112 15 6 -0.000000171 0.000000363 0.000000094 16 6 -0.000000487 0.000000696 0.000000066 17 6 -0.000000390 0.000000972 0.000000246 18 6 -0.000000010 0.000000997 0.000000415 19 6 0.000000273 0.000000664 0.000000416 20 6 0.000000098 0.000000362 0.000000189 21 6 0.000000011 -0.000000068 -0.000000018 22 6 -0.000000047 -0.000000049 -0.000000053 23 6 -0.000000276 -0.000000155 -0.000000181 24 6 0.000000103 -0.000000195 -0.000000037 25 6 0.000000409 -0.000000249 0.000000081 26 6 0.000000295 -0.000000314 -0.000000036 27 6 0.000000566 -0.000000393 0.000000081 28 6 0.000000941 -0.000000360 0.000000241 29 6 0.000001051 -0.000000256 0.000000308 30 6 0.000000793 -0.000000240 0.000000235 31 6 0.000001208 -0.000000384 0.000000409 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001055 -0.000000304 -0.000000587 34 1 -0.000000754 0.000000701 -0.000000020 35 1 0.000000032 0.000001246 0.000000555 36 1 0.000000314 -0.000000046 0.000000103 37 1 -0.000000431 -0.000000194 -0.000000280 38 1 0.000000003 -0.000000323 -0.000000145 39 1 0.000000465 -0.000000422 0.000000026 40 1 0.000001350 -0.000000264 0.000000477 41 1 0.000000872 -0.000000171 0.000000308 42 1 0.000000045 -0.000000427 -0.000000163 43 1 -0.000000323 -0.000000571 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000011 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= -3.46D-11 DEPred=-5.89D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.75930920D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 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0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00004 0.00004 -3.09444 D80 0.04733 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05648 0.00000 0.00000 0.00004 0.00004 0.05652 D82 -3.08491 0.00000 0.00000 0.00004 0.00004 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.233647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133031 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403795 1.456856 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426771 8.133839 2.247573 18 6 0 0.414305 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080265 6.424620 12.164966 27 6 0 0.738719 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770125 9.173889 12.576463 30 6 0 1.111114 8.694465 11.319396 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503272 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281966 10.036602 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200916 5.356513 12.025066 39 1 0 0.594943 6.199628 14.246746 40 1 0 0.648805 10.238582 12.741188 41 1 0 1.257399 9.383459 10.496438 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940634 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929851 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080605 39 H 6.762143 12.963930 10.500011 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460672 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779607 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152600 10.589518 9.435350 4.086544 5.639627 39 H 13.423665 12.658925 11.586511 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009431 8.122219 7.327446 8.305877 27 C 12.802687 11.334565 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239141 9.476273 10.435230 40 H 12.512529 11.523824 9.152577 8.458813 9.015588 41 H 10.079262 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457411 6.354257 25 C 7.921763 8.924993 9.178727 8.497321 7.470784 26 C 9.045347 10.084800 10.431878 9.819793 8.784988 27 C 10.274673 11.252017 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086746 10.193734 10.677970 10.154981 9.078648 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988830 10.704915 10.538353 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260541 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313614 10.695878 9.865570 8.517191 35 H 11.285628 12.318085 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692820 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913835 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193285 38 H 4.586665 12.542890 9.258090 8.942292 11.559317 39 H 2.679547 14.679765 11.596364 11.124738 13.283165 40 H 2.681472 13.369769 11.384308 10.380575 11.221586 41 H 4.602936 10.954600 8.963121 7.968224 9.091451 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401388 8.889887 43 H 3.311284 6.023455 7.659254 9.766447 9.016703 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858880132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3417. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3417. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000091 -0.000000265 2 9 -0.000000668 0.000001284 0.000000261 3 9 0.000000406 0.000000021 0.000000183 4 8 -0.000000648 0.000000078 -0.000000253 5 1 -0.000000711 0.000000334 -0.000000168 6 7 -0.000000998 -0.000000215 -0.000000523 7 7 -0.000000362 -0.000000214 -0.000000253 8 7 -0.000000480 -0.000000296 -0.000000357 9 7 0.000000235 -0.000000129 0.000000053 10 7 0.000001442 -0.000000451 0.000000426 11 6 -0.000000666 -0.000000203 -0.000000354 12 6 -0.000000886 -0.000000279 -0.000000496 13 6 -0.000000248 -0.000000328 -0.000000257 14 6 -0.000000281 0.000000005 -0.000000104 15 6 -0.000000183 0.000000392 0.000000079 16 6 -0.000000462 0.000000671 0.000000103 17 6 -0.000000387 0.000000978 0.000000263 18 6 -0.000000029 0.000000990 0.000000414 19 6 0.000000266 0.000000691 0.000000416 20 6 0.000000221 0.000000382 0.000000261 21 6 0.000000017 -0.000000022 -0.000000006 22 6 -0.000000046 -0.000000097 -0.000000058 23 6 -0.000000269 -0.000000172 -0.000000196 24 6 0.000000140 -0.000000178 -0.000000020 25 6 0.000000396 -0.000000239 0.000000062 26 6 0.000000286 -0.000000307 -0.000000007 27 6 0.000000550 -0.000000375 0.000000076 28 6 0.000000946 -0.000000350 0.000000246 29 6 0.000001066 -0.000000280 0.000000338 30 6 0.000000789 -0.000000230 0.000000251 31 6 0.000001210 -0.000000404 0.000000360 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000312 -0.000000593 34 1 -0.000000757 0.000000691 -0.000000033 35 1 0.000000034 0.000001257 0.000000551 36 1 0.000000311 -0.000000061 0.000000116 37 1 -0.000000436 -0.000000207 -0.000000280 38 1 -0.000000015 -0.000000329 -0.000000141 39 1 0.000000463 -0.000000424 0.000000022 40 1 0.000001358 -0.000000266 0.000000475 41 1 0.000000880 -0.000000169 0.000000309 42 1 0.000000043 -0.000000427 -0.000000167 43 1 -0.000000327 -0.000000579 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 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 0.000000008 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= 1.36D-11 DEPred=-2.23D-12 R=-6.11D+00 Trust test=-6.11D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.26114825D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00003 -0.00003 0.04733 D81 0.05652 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.954288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867214 7.325246 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414292 9.532599 2.229130 19 6 0 1.242966 10.213559 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080225 6.424617 12.164957 27 6 0 0.738676 6.893829 13.426693 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770162 9.173893 12.576469 30 6 0 1.111153 8.694468 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144099 6.332377 3.136369 35 1 0 -0.281984 10.036585 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200842 5.356508 12.025050 39 1 0 0.594867 6.199625 14.246728 40 1 0 0.648871 10.238588 12.741200 41 1 0 1.257469 9.383464 10.496453 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618799 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929826 8.457951 7.343725 7.253719 27 C 6.079815 12.110952 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960960 8.844526 7.186479 7.080593 39 H 6.762144 12.963895 10.500013 9.468112 9.353787 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460693 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346162 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657749 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090809 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632750 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220851 35 H 6.818779 5.660302 6.103007 7.856580 14.463837 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639627 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710127 11.288972 10.584218 4.868846 3.501103 41 H 10.255146 8.880134 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533762 10.009443 8.122232 7.327448 8.305869 27 C 12.802696 11.334576 9.360038 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841142 8.166766 7.374751 8.443099 39 H 13.664615 12.114047 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458810 9.015590 41 H 10.079249 9.076873 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457407 6.354254 25 C 7.921757 8.924985 9.178719 8.497314 7.470780 26 C 9.045332 10.084779 10.431858 9.819779 8.784980 27 C 10.274659 11.251997 11.508854 10.852177 9.873014 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709084 12.735151 11.964340 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086724 10.193705 10.677942 10.154963 9.078639 39 H 11.153696 12.155203 12.472529 11.858495 10.868305 40 H 9.988837 10.704925 10.538362 9.652473 8.885885 41 H 7.582844 8.384245 8.311547 7.435886 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754739 9.384779 34 H 9.029285 10.313600 10.695872 9.865573 8.517195 35 H 11.285604 12.318060 12.237835 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468600 9.579065 8.554568 7.265390 43 H 7.692841 8.944023 9.302261 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449737 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542907 9.258111 8.942270 11.559283 39 H 2.679547 14.679778 11.596381 11.124718 13.283132 40 H 2.681472 13.369758 11.384300 10.380584 11.221597 41 H 4.602936 10.954587 8.963110 7.968238 9.091470 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492022 10.401408 8.889871 43 H 3.311283 6.023460 7.659287 9.766473 9.016688 41 42 43 41 H 0.000000 42 H 6.527400 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859970099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3216. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000110 -0.000000257 2 9 -0.000000659 0.000001296 0.000000275 3 9 0.000000443 0.000000039 0.000000208 4 8 -0.000000657 0.000000077 -0.000000245 5 1 -0.000000699 0.000000340 -0.000000156 6 7 -0.000000998 -0.000000219 -0.000000512 7 7 -0.000000342 -0.000000239 -0.000000269 8 7 -0.000000511 -0.000000298 -0.000000319 9 7 0.000000246 -0.000000143 0.000000056 10 7 0.000001436 -0.000000449 0.000000436 11 6 -0.000000666 -0.000000171 -0.000000383 12 6 -0.000000867 -0.000000281 -0.000000513 13 6 -0.000000242 -0.000000355 -0.000000242 14 6 -0.000000265 0.000000008 -0.000000102 15 6 -0.000000181 0.000000398 0.000000080 16 6 -0.000000482 0.000000690 0.000000075 17 6 -0.000000392 0.000000960 0.000000247 18 6 -0.000000014 0.000001000 0.000000417 19 6 0.000000285 0.000000656 0.000000430 20 6 0.000000147 0.000000385 0.000000221 21 6 0.000000012 -0.000000054 -0.000000008 22 6 -0.000000044 -0.000000051 -0.000000065 23 6 -0.000000278 -0.000000162 -0.000000183 24 6 0.000000109 -0.000000185 -0.000000029 25 6 0.000000408 -0.000000248 0.000000076 26 6 0.000000296 -0.000000311 -0.000000023 27 6 0.000000564 -0.000000376 0.000000085 28 6 0.000000940 -0.000000349 0.000000249 29 6 0.000001047 -0.000000271 0.000000327 30 6 0.000000785 -0.000000232 0.000000246 31 6 0.000001218 -0.000000404 0.000000358 32 1 -0.000000653 -0.000000142 -0.000000346 33 1 -0.000001054 -0.000000304 -0.000000589 34 1 -0.000000755 0.000000697 -0.000000024 35 1 0.000000030 0.000001250 0.000000549 36 1 0.000000313 -0.000000054 0.000000105 37 1 -0.000000431 -0.000000203 -0.000000276 38 1 0.000000002 -0.000000327 -0.000000145 39 1 0.000000469 -0.000000422 0.000000022 40 1 0.000001350 -0.000000269 0.000000473 41 1 0.000000871 -0.000000170 0.000000305 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 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 0.000000010 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 DE= -1.96D-11 DEPred=-1.95D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.44905525D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003345 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05648 0.00000 0.00000 0.00005 0.00005 0.05653 D82 -3.08491 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-4.157563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730132 2 9 0 -0.352819 7.444808 1.377601 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403791 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426774 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242986 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080284 6.424621 12.164971 27 6 0 0.738738 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770108 9.173887 12.576460 30 6 0 1.111096 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503275 33 1 0 4.821110 5.044695 3.509837 34 1 0 1.144092 6.332390 3.136361 35 1 0 -0.281958 10.036609 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614390 4.611565 9.978872 38 1 0 1.200950 5.356516 12.025073 39 1 0 0.594977 6.199629 14.246754 40 1 0 0.648774 10.238579 12.741182 41 1 0 1.257367 9.383457 10.496432 42 1 0 4.635619 8.596722 4.966891 43 1 0 4.951807 6.938768 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929863 8.457949 7.343725 7.253729 27 C 6.079814 12.110988 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961014 8.844520 7.186478 7.080611 39 H 6.762142 12.963945 10.500011 9.468112 9.353801 40 H 7.178476 11.744756 8.248870 9.080057 9.046612 41 H 4.991981 9.460662 5.975852 6.636865 6.639374 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205517 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311252 10.533164 9.463167 3.728837 4.841880 27 C 12.632735 11.758208 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456236 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830939 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152592 10.589509 9.435340 4.086543 5.639627 39 H 13.423658 12.658919 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868849 3.501103 41 H 10.255163 8.880156 8.145754 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902263 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428732 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122213 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118907 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610004 7.357423 6.590911 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542048 5.707943 6.866741 38 H 11.501788 9.841112 8.166734 7.374745 8.443114 39 H 13.664595 12.114023 10.239133 9.476272 10.435235 40 H 12.512534 11.523828 9.152583 8.458814 9.015587 41 H 10.079268 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178731 8.497324 7.470786 26 C 9.045354 10.084809 10.431888 9.819800 8.784991 27 C 10.274680 11.252026 11.508884 10.852197 9.873026 28 C 10.517034 11.393845 11.480841 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743909 38 H 9.086756 10.193748 10.677983 10.154990 9.078652 39 H 11.153725 12.155242 12.472569 11.858522 10.868319 40 H 9.988826 10.704910 10.538349 9.652468 8.885885 41 H 7.582825 8.384220 8.311524 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694503 33 H 9.529392 10.882527 11.446178 10.754743 9.384784 34 H 9.029307 10.313621 10.695880 9.865569 8.517189 35 H 11.285639 12.318096 12.237853 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265403 43 H 7.692811 8.943995 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071236 10.193288 38 H 4.586666 12.542883 9.258080 8.942303 11.559332 39 H 2.679547 14.679759 11.596355 11.124747 13.283180 40 H 2.681472 13.369774 11.384312 10.380571 11.221580 41 H 4.602936 10.954606 8.963126 7.968218 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491986 10.401379 8.889894 43 H 3.311284 6.023452 7.659238 9.766434 9.016711 41 42 43 41 H 0.000000 42 H 6.527431 0.000000 43 H 6.649706 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858457937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000047 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000088 -0.000000269 2 9 -0.000000668 0.000001285 0.000000261 3 9 0.000000400 0.000000018 0.000000179 4 8 -0.000000647 0.000000082 -0.000000253 5 1 -0.000000712 0.000000330 -0.000000170 6 7 -0.000000998 -0.000000216 -0.000000530 7 7 -0.000000366 -0.000000215 -0.000000250 8 7 -0.000000473 -0.000000296 -0.000000361 9 7 0.000000239 -0.000000114 0.000000042 10 7 0.000001441 -0.000000448 0.000000438 11 6 -0.000000665 -0.000000206 -0.000000349 12 6 -0.000000891 -0.000000271 -0.000000491 13 6 -0.000000251 -0.000000329 -0.000000262 14 6 -0.000000282 0.000000015 -0.000000108 15 6 -0.000000193 0.000000382 0.000000068 16 6 -0.000000453 0.000000675 0.000000115 17 6 -0.000000381 0.000000995 0.000000268 18 6 -0.000000026 0.000000991 0.000000422 19 6 0.000000251 0.000000676 0.000000397 20 6 0.000000236 0.000000384 0.000000273 21 6 0.000000019 -0.000000016 -0.000000005 22 6 -0.000000046 -0.000000109 -0.000000060 23 6 -0.000000270 -0.000000186 -0.000000201 24 6 0.000000141 -0.000000175 -0.000000013 25 6 0.000000396 -0.000000236 0.000000061 26 6 0.000000284 -0.000000313 0.000000011 27 6 0.000000546 -0.000000346 0.000000082 28 6 0.000000941 -0.000000342 0.000000270 29 6 0.000001061 -0.000000299 0.000000363 30 6 0.000000785 -0.000000215 0.000000255 31 6 0.000001223 -0.000000426 0.000000303 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001049 -0.000000315 -0.000000593 34 1 -0.000000759 0.000000693 -0.000000034 35 1 0.000000039 0.000001255 0.000000554 36 1 0.000000310 -0.000000063 0.000000119 37 1 -0.000000437 -0.000000214 -0.000000275 38 1 -0.000000015 -0.000000335 -0.000000145 39 1 0.000000466 -0.000000424 0.000000014 40 1 0.000001359 -0.000000269 0.000000470 41 1 0.000000880 -0.000000170 0.000000306 42 1 0.000000044 -0.000000428 -0.000000167 43 1 -0.000000328 -0.000000579 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000486 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 0.000000009 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= 8.64D-12 DEPred=-4.16D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.21691353D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00003 -0.00003 -3.09445 D80 0.04738 -0.00000 0.00000 -0.00003 -0.00003 0.04735 D81 0.05653 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.504353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178108 5.331332 7.730134 2 9 0 -0.352824 7.444794 1.377611 3 9 0 2.907619 10.175719 4.807865 4 8 0 2.678590 5.922072 5.014924 5 1 0 1.729877 5.728162 4.974035 6 7 0 5.251785 6.053660 1.657570 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479122 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939270 13 6 0 4.383982 7.547947 4.830522 14 6 0 2.867210 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426769 8.133834 2.247576 18 6 0 0.414299 9.532607 2.229127 19 6 0 1.242974 10.213564 3.107058 20 6 0 2.014230 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175587 7.115836 7.593916 23 6 0 1.757070 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080249 6.424619 12.164962 27 6 0 0.738701 6.893830 13.426699 28 6 0 0.581024 8.273690 13.639509 29 6 0 0.770140 9.173890 12.576465 30 6 0 1.111130 8.694466 11.319399 31 6 0 0.228222 8.761945 14.939582 32 1 0 5.478910 7.860733 0.503269 33 1 0 4.821119 5.044702 3.509834 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281973 10.036595 1.560098 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614403 4.611564 9.978874 38 1 0 1.200886 5.356511 12.025060 39 1 0 0.594912 6.199626 14.246738 40 1 0 0.648831 10.238584 12.741193 41 1 0 1.257427 9.383461 10.496444 42 1 0 4.635618 8.596730 4.966887 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720966 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252147 12 C 5.562145 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929841 8.457950 7.343725 7.253723 27 C 6.079814 12.110967 9.474138 8.687085 8.590037 28 C 6.791823 12.325311 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119337 8.449462 8.401850 30 C 5.033084 10.126401 6.915314 7.063251 7.031746 31 C 8.218717 13.638166 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267087 7.705295 5.243160 5.129184 38 H 4.404769 10.960981 8.844524 7.186479 7.080600 39 H 6.762143 12.963915 10.500012 9.468112 9.353793 40 H 7.178476 11.744768 8.248864 9.080057 9.046618 41 H 4.991981 9.460680 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676112 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533173 9.463178 3.728837 4.841880 27 C 12.632743 11.758217 10.733202 4.873960 3.516092 28 C 13.050341 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941677 10.131299 4.231624 3.518079 30 C 10.838350 9.618451 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463845 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152607 10.589526 9.435358 4.086545 5.639627 39 H 13.423671 12.658931 11.586517 5.835936 3.498547 40 H 12.710133 11.288980 10.584224 4.868847 3.501103 41 H 10.255153 8.880143 8.145742 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093475 26 C 11.533756 10.009436 8.122225 7.327447 8.305873 27 C 12.802691 11.334569 9.360031 8.589732 9.505045 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542052 5.707943 6.866739 38 H 11.501803 9.841130 8.166753 7.374749 8.443105 39 H 13.664607 12.114037 10.239148 9.476274 10.435226 40 H 12.512525 11.523819 9.152572 8.458811 9.015589 41 H 10.079257 9.076881 6.726598 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921761 8.924989 9.178724 8.497318 7.470782 26 C 9.045341 10.084791 10.431870 9.819788 8.784985 27 C 10.274667 11.252009 11.508866 10.852185 9.873019 28 C 10.517028 11.393836 11.480832 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879747 12.709090 12.735157 11.964345 11.117827 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086737 10.193722 10.677959 10.154974 9.078644 39 H 11.153708 12.155218 12.472545 11.858506 10.868311 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582836 8.384235 8.311537 7.435880 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237748 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288493 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260538 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912721 7.107878 43 H 2.760519 3.459561 5.192566 5.362189 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799257 14.025713 13.025320 11.694498 33 H 9.529403 10.882537 11.446182 10.754740 9.384781 34 H 9.029293 10.313608 10.695875 9.865571 8.517192 35 H 11.285618 12.318074 12.237842 11.100070 9.949171 36 H 6.272664 7.347523 7.338255 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316911 9.468592 9.579064 8.554573 7.265396 43 H 7.692829 8.944012 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085426 5.297137 3.913834 0.000000 35 H 13.449744 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542897 9.258098 8.942283 11.559303 39 H 2.679547 14.679770 11.596370 11.124729 13.283151 40 H 2.681472 13.369764 11.384304 10.380578 11.221590 41 H 4.602936 10.954595 8.963116 7.968229 9.091459 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562817 6.342405 4.965103 4.310772 0.000000 41 H 4.130468 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492008 10.401396 8.889881 43 H 3.311284 6.023457 7.659268 9.766458 9.016697 41 42 43 41 H 0.000000 42 H 6.527413 0.000000 43 H 6.649687 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859514167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2689 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000101 -0.000000254 2 9 -0.000000660 0.000001294 0.000000274 3 9 0.000000471 0.000000064 0.000000234 4 8 -0.000000655 0.000000084 -0.000000243 5 1 -0.000000704 0.000000334 -0.000000158 6 7 -0.000000996 -0.000000211 -0.000000526 7 7 -0.000000347 -0.000000253 -0.000000255 8 7 -0.000000507 -0.000000286 -0.000000325 9 7 0.000000249 -0.000000130 0.000000043 10 7 0.000001437 -0.000000451 0.000000433 11 6 -0.000000665 -0.000000180 -0.000000384 12 6 -0.000000871 -0.000000270 -0.000000502 13 6 -0.000000245 -0.000000361 -0.000000255 14 6 -0.000000265 0.000000032 -0.000000115 15 6 -0.000000183 0.000000348 0.000000081 16 6 -0.000000473 0.000000698 0.000000084 17 6 -0.000000381 0.000000995 0.000000256 18 6 -0.000000012 0.000000993 0.000000424 19 6 0.000000250 0.000000660 0.000000389 20 6 0.000000132 0.000000361 0.000000213 21 6 0.000000013 -0.000000056 -0.000000014 22 6 -0.000000047 -0.000000068 -0.000000053 23 6 -0.000000276 -0.000000175 -0.000000191 24 6 0.000000110 -0.000000186 -0.000000030 25 6 0.000000406 -0.000000244 0.000000077 26 6 0.000000292 -0.000000321 -0.000000010 27 6 0.000000559 -0.000000359 0.000000089 28 6 0.000000936 -0.000000351 0.000000267 29 6 0.000001049 -0.000000280 0.000000340 30 6 0.000000789 -0.000000220 0.000000240 31 6 0.000001222 -0.000000409 0.000000342 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001054 -0.000000309 -0.000000588 34 1 -0.000000756 0.000000702 -0.000000024 35 1 0.000000040 0.000001245 0.000000559 36 1 0.000000313 -0.000000051 0.000000108 37 1 -0.000000432 -0.000000205 -0.000000273 38 1 -0.000000000 -0.000000330 -0.000000148 39 1 0.000000468 -0.000000423 0.000000017 40 1 0.000001353 -0.000000267 0.000000470 41 1 0.000000874 -0.000000172 0.000000304 42 1 0.000000046 -0.000000428 -0.000000164 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000007 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= -1.59D-11 DEPred=-1.50D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.40136883D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00003 0.00003 -3.09442 D80 0.04735 0.00000 0.00000 0.00003 0.00003 0.04738 D81 0.05650 0.00000 0.00000 0.00003 0.00003 0.05653 D82 -3.08489 0.00000 0.00000 0.00003 0.00003 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.272405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331333 7.730132 2 9 0 -0.352819 7.444807 1.377602 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678581 5.922073 5.014922 5 1 0 1.729867 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657574 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995534 11 6 0 5.252198 7.403791 1.456858 12 6 0 4.934361 5.954314 2.939273 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426774 8.133844 2.247570 18 6 0 0.414310 9.532617 2.229121 19 6 0 1.242985 10.213571 3.107055 20 6 0 2.014235 9.506330 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080281 6.424620 12.164970 27 6 0 0.738735 6.893831 13.426707 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770110 9.173887 12.576460 30 6 0 1.111099 8.694464 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860725 0.503275 33 1 0 4.821110 5.044695 3.509837 34 1 0 1.144092 6.332389 3.136361 35 1 0 -0.281959 10.036608 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614391 4.611565 9.978872 38 1 0 1.200945 5.356515 12.025072 39 1 0 0.594972 6.199629 14.246753 40 1 0 0.648778 10.238579 12.741183 41 1 0 1.257371 9.383457 10.496432 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951808 6.938768 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720976 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697688 10.929861 8.457949 7.343725 7.253729 27 C 6.079814 12.110986 9.474138 8.687085 8.590042 28 C 6.791822 12.325320 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401846 30 C 5.033084 10.126397 6.915317 7.063250 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129186 38 H 4.404767 10.961011 8.844521 7.186478 7.080610 39 H 6.762142 12.963943 10.500011 9.468113 9.353801 40 H 7.178476 11.744757 8.248870 9.080057 9.046612 41 H 4.991981 9.460663 5.975851 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631028 12.997695 17 C 5.287344 4.542553 4.603621 6.676116 13.794630 18 C 5.985901 4.766269 5.095837 6.925850 13.779611 19 C 5.956205 4.300385 4.657749 6.205517 12.996924 20 C 5.277268 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320426 9.368625 8.378147 2.445863 5.401555 26 C 11.311252 10.533165 9.463168 3.728837 4.841880 27 C 12.632736 11.758209 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856589 14.463856 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898963 7.664337 3.347441 7.724820 38 H 11.152593 10.589511 9.435342 4.086543 5.639627 39 H 13.423659 12.658920 11.586504 5.835936 3.498547 40 H 12.710140 11.288989 10.584233 4.868848 3.501103 41 H 10.255163 8.880155 8.145753 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655278 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093478 26 C 11.533748 10.009426 8.122214 7.327446 8.305880 27 C 12.802683 11.334560 9.360022 8.589731 9.505052 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700762 7.966992 8.645798 30 C 10.774236 9.610004 7.357423 6.590910 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501789 9.841114 8.166735 7.374746 8.443113 39 H 13.664596 12.114024 10.239134 9.476272 10.435234 40 H 12.512533 11.523827 9.152582 8.458814 9.015587 41 H 10.079268 9.076891 6.726612 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708981 8.311276 7.857963 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045353 10.084807 10.431886 9.819799 8.784991 27 C 10.274679 11.252025 11.508882 10.852196 9.873025 28 C 10.517033 11.393844 11.480840 10.730050 9.831535 29 C 9.573851 10.386797 10.359667 9.538039 8.681084 30 C 8.245315 9.114855 9.155385 8.352699 7.427915 31 C 11.879752 12.709098 12.735166 11.964352 11.117831 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086755 10.193746 10.677981 10.154989 9.078651 39 H 11.153724 12.155240 12.472567 11.858521 10.868319 40 H 9.988827 10.704910 10.538349 9.652468 8.885885 41 H 7.582826 8.384221 8.311524 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677643 34 H 3.900276 4.641934 6.315943 6.646487 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891795 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362184 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799251 14.025711 13.025324 11.694502 33 H 9.529393 10.882528 11.446179 10.754743 9.384784 34 H 9.029306 10.313620 10.695880 9.865569 8.517189 35 H 11.285637 12.318094 12.237852 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316898 9.468581 9.579061 8.554579 7.265403 43 H 7.692812 8.943997 9.302253 8.487192 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297137 3.913835 0.000000 35 H 13.449755 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071235 10.193287 38 H 4.586665 12.542884 9.258081 8.942301 11.559330 39 H 2.679547 14.679760 11.596356 11.124745 13.283178 40 H 2.681472 13.369773 11.384311 10.380571 11.221581 41 H 4.602936 10.954605 8.963125 7.968218 9.091443 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491988 10.401380 8.889893 43 H 3.311284 6.023452 7.659240 9.766436 9.016710 41 42 43 41 H 0.000000 42 H 6.527430 0.000000 43 H 6.649705 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858634948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1961 1834. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000087 -0.000000260 2 9 -0.000000667 0.000001284 0.000000263 3 9 0.000000440 0.000000048 0.000000212 4 8 -0.000000647 0.000000083 -0.000000250 5 1 -0.000000714 0.000000330 -0.000000168 6 7 -0.000000996 -0.000000208 -0.000000533 7 7 -0.000000363 -0.000000231 -0.000000243 8 7 -0.000000482 -0.000000285 -0.000000358 9 7 0.000000239 -0.000000120 0.000000045 10 7 0.000001443 -0.000000453 0.000000424 11 6 -0.000000665 -0.000000204 -0.000000361 12 6 -0.000000887 -0.000000271 -0.000000487 13 6 -0.000000249 -0.000000338 -0.000000268 14 6 -0.000000278 0.000000028 -0.000000115 15 6 -0.000000184 0.000000346 0.000000080 16 6 -0.000000458 0.000000681 0.000000105 17 6 -0.000000378 0.000001008 0.000000268 18 6 -0.000000024 0.000000985 0.000000420 19 6 0.000000236 0.000000688 0.000000381 20 6 0.000000193 0.000000361 0.000000246 21 6 0.000000018 -0.000000029 -0.000000013 22 6 -0.000000049 -0.000000106 -0.000000047 23 6 -0.000000268 -0.000000181 -0.000000201 24 6 0.000000137 -0.000000181 -0.000000022 25 6 0.000000397 -0.000000237 0.000000066 26 6 0.000000284 -0.000000316 -0.000000001 27 6 0.000000548 -0.000000365 0.000000078 28 6 0.000000942 -0.000000353 0.000000262 29 6 0.000001065 -0.000000284 0.000000344 30 6 0.000000792 -0.000000222 0.000000243 31 6 0.000001213 -0.000000406 0.000000354 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000316 -0.000000591 34 1 -0.000000758 0.000000697 -0.000000031 35 1 0.000000042 0.000001250 0.000000560 36 1 0.000000311 -0.000000056 0.000000117 37 1 -0.000000436 -0.000000206 -0.000000278 38 1 -0.000000014 -0.000000331 -0.000000145 39 1 0.000000463 -0.000000425 0.000000018 40 1 0.000001359 -0.000000263 0.000000473 41 1 0.000000881 -0.000000170 0.000000308 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000579 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 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= 1.86D-11 DEPred=-1.27D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.61391048D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002720 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00004 -0.00004 -3.09446 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04733 D81 0.05653 -0.00000 0.00000 -0.00004 -0.00004 0.05649 D82 -3.08486 -0.00000 0.00000 -0.00004 -0.00004 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.749732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178113 5.331332 7.730135 2 9 0 -0.352826 7.444787 1.377614 3 9 0 2.907616 10.175719 4.807864 4 8 0 2.678595 5.922072 5.014925 5 1 0 1.729882 5.728160 4.974037 6 7 0 5.251785 6.053664 1.657568 7 7 0 4.960968 8.133038 2.522914 8 7 0 4.759210 7.181688 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252192 7.403803 1.456851 12 6 0 4.934368 5.954324 2.939268 13 6 0 4.383983 7.547950 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413920 3.174355 17 6 0 0.426766 8.133829 2.247579 18 6 0 0.414294 9.532602 2.229129 19 6 0 1.242969 10.213561 3.107059 20 6 0 2.014227 9.506324 3.991426 21 6 0 2.512156 7.838987 6.463634 22 6 0 2.175590 7.115836 7.593917 23 6 0 1.757074 5.490074 9.365802 24 6 0 1.630337 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080233 6.424618 12.164959 27 6 0 0.738685 6.893830 13.426695 28 6 0 0.581022 8.273690 13.639508 29 6 0 0.770154 9.173892 12.576468 30 6 0 1.111145 8.694467 11.319402 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478906 7.860737 0.503267 33 1 0 4.821124 5.044705 3.509832 34 1 0 1.144098 6.332379 3.136368 35 1 0 -0.281980 10.036589 1.560101 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978875 38 1 0 1.200858 5.356509 12.025054 39 1 0 0.594883 6.199625 14.246732 40 1 0 0.648857 10.238587 12.741198 41 1 0 1.257454 9.383463 10.496450 42 1 0 4.635618 8.596733 4.966886 43 1 0 4.951818 6.938780 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720961 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490214 6.637305 4.468329 4.398299 24 C 2.575641 8.621214 6.095162 4.931405 4.900138 25 C 4.010475 9.852689 7.098530 6.394726 6.340076 26 C 4.697689 10.929831 8.457951 7.343725 7.253720 27 C 6.079815 12.110957 9.474138 8.687085 8.590034 28 C 6.791823 12.325307 9.328916 9.182231 9.104395 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031748 31 C 8.218717 13.638162 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705295 5.243160 5.129184 38 H 4.404769 10.960967 8.844525 7.186479 7.080596 39 H 6.762144 12.963902 10.500013 9.468112 9.353790 40 H 7.178476 11.744774 8.248862 9.080057 9.046621 41 H 4.991981 9.460688 5.975843 6.636865 6.639388 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631024 12.997687 17 C 5.287344 4.542554 4.603622 6.676110 13.794617 18 C 5.985901 4.766270 5.095838 6.925844 13.779597 19 C 5.956204 4.300385 4.657749 6.205512 12.996912 20 C 5.277266 3.567313 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311265 10.533178 9.463182 3.728838 4.841880 27 C 12.632748 11.758220 10.733207 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941674 10.131297 4.231623 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264645 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103006 7.856582 14.463839 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152615 10.589532 9.435366 4.086545 5.639627 39 H 13.423677 12.658937 11.586523 5.835936 3.498547 40 H 12.710129 11.288975 10.584220 4.868846 3.501103 41 H 10.255149 8.880137 8.145736 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856055 7.184085 5.630655 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533760 10.009441 8.122230 7.327448 8.305870 27 C 12.802694 11.334573 9.360036 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118901 10.980980 8.700755 7.966989 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312684 31 C 14.452296 13.192349 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501810 9.841138 8.166762 7.374750 8.443101 39 H 13.664612 12.114043 10.239154 9.476275 10.435222 40 H 12.512520 11.523816 9.152568 8.458810 9.015590 41 H 10.079252 9.076876 6.726592 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509806 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045335 10.084783 10.431862 9.819782 8.784982 27 C 10.274662 11.252001 11.508858 10.852179 9.873016 28 C 10.517025 11.393832 11.480828 10.730040 9.831529 29 C 9.573853 10.386799 10.359668 9.538038 8.681082 30 C 8.245319 9.114860 9.155388 8.352701 7.427914 31 C 11.879744 12.709086 12.735153 11.964342 11.117824 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086729 10.193711 10.677948 10.154967 9.078641 39 H 11.153700 12.155208 12.472534 11.858499 10.868307 40 H 9.988835 10.704923 10.538359 9.652472 8.885885 41 H 7.582841 8.384241 8.311543 7.435884 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900334 10.063747 11.410332 33 H 4.675926 5.288494 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139844 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546148 13.799260 14.025713 13.025317 11.694495 33 H 9.529409 10.882542 11.446184 10.754739 9.384779 34 H 9.029288 10.313603 10.695873 9.865572 8.517194 35 H 11.285609 12.318065 12.237837 11.100070 9.949173 36 H 6.272664 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280085 5.317433 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316916 9.468597 9.579065 8.554569 7.265392 43 H 7.692837 8.944019 9.302260 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085423 5.297137 3.913834 0.000000 35 H 13.449739 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233197 7.071230 10.193279 38 H 4.586665 12.542903 9.258107 8.942274 11.559290 39 H 2.679547 14.679775 11.596377 11.124722 13.283138 40 H 2.681472 13.369760 11.384301 10.380582 11.221594 41 H 4.602936 10.954590 8.963112 7.968234 9.091466 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492017 10.401404 8.889874 43 H 3.311284 6.023459 7.659280 9.766468 9.016691 41 42 43 41 H 0.000000 42 H 6.527404 0.000000 43 H 6.649678 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859860157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000038 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1745 181. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000498 -0.000000105 -0.000000270 2 9 -0.000000661 0.000001295 0.000000274 3 9 0.000000442 0.000000037 0.000000206 4 8 -0.000000660 0.000000073 -0.000000246 5 1 -0.000000696 0.000000342 -0.000000155 6 7 -0.000000997 -0.000000222 -0.000000511 7 7 -0.000000342 -0.000000242 -0.000000265 8 7 -0.000000511 -0.000000297 -0.000000325 9 7 0.000000248 -0.000000135 0.000000049 10 7 0.000001433 -0.000000445 0.000000446 11 6 -0.000000667 -0.000000165 -0.000000386 12 6 -0.000000868 -0.000000284 -0.000000506 13 6 -0.000000240 -0.000000355 -0.000000243 14 6 -0.000000264 0.000000006 -0.000000097 15 6 -0.000000182 0.000000414 0.000000078 16 6 -0.000000486 0.000000689 0.000000070 17 6 -0.000000391 0.000000956 0.000000247 18 6 -0.000000006 0.000001017 0.000000421 19 6 0.000000296 0.000000618 0.000000444 20 6 0.000000137 0.000000402 0.000000212 21 6 0.000000012 -0.000000053 -0.000000015 22 6 -0.000000043 -0.000000053 -0.000000068 23 6 -0.000000279 -0.000000166 -0.000000174 24 6 0.000000107 -0.000000189 -0.000000020 25 6 0.000000407 -0.000000246 0.000000076 26 6 0.000000292 -0.000000316 -0.000000012 27 6 0.000000561 -0.000000352 0.000000090 28 6 0.000000937 -0.000000343 0.000000259 29 6 0.000001044 -0.000000286 0.000000345 30 6 0.000000784 -0.000000223 0.000000253 31 6 0.000001231 -0.000000420 0.000000317 32 1 -0.000000653 -0.000000141 -0.000000347 33 1 -0.000001054 -0.000000301 -0.000000591 34 1 -0.000000755 0.000000696 -0.000000023 35 1 0.000000027 0.000001250 0.000000548 36 1 0.000000314 -0.000000054 0.000000105 37 1 -0.000000433 -0.000000207 -0.000000272 38 1 0.000000003 -0.000000329 -0.000000147 39 1 0.000000469 -0.000000423 0.000000018 40 1 0.000001351 -0.000000273 0.000000469 41 1 0.000000872 -0.000000170 0.000000302 42 1 0.000000044 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000011 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= 3.96D-11 DEPred=-2.75D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.39265499D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05649 0.00000 0.00000 0.00005 0.00005 0.05654 D82 -3.08490 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.734987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444811 1.377600 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014922 5 1 0 1.729864 5.728167 4.974033 6 7 0 5.251783 6.053651 1.657574 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181676 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403789 1.456859 12 6 0 4.934360 5.954312 2.939273 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413932 3.174348 17 6 0 0.426775 8.133846 2.247568 18 6 0 0.414312 9.532620 2.229120 19 6 0 1.242988 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080289 6.424621 12.164972 27 6 0 0.738744 6.893831 13.426709 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770103 9.173886 12.576459 30 6 0 1.111091 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860723 0.503276 33 1 0 4.821108 5.044694 3.509837 34 1 0 1.144091 6.332391 3.136360 35 1 0 -0.281956 10.036612 1.560089 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200959 5.356516 12.025076 39 1 0 0.594987 6.199629 14.246756 40 1 0 0.648765 10.238578 12.741180 41 1 0 1.257357 9.383457 10.496430 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938766 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274543 10 N 9.379017 14.720978 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910992 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490224 6.637305 4.468328 4.398300 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852702 7.098532 6.394726 6.340078 26 C 4.697687 10.929866 8.457949 7.343725 7.253730 27 C 6.079814 12.110991 9.474138 8.687085 8.590043 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401845 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218716 13.638178 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961018 8.844520 7.186478 7.080612 39 H 6.762142 12.963949 10.500011 9.468113 9.353803 40 H 7.178476 11.744754 8.248871 9.080057 9.046611 41 H 4.991981 9.460659 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132026 16 C 4.560272 3.911295 3.607674 5.631029 12.997697 17 C 5.287345 4.542553 4.603621 6.676117 13.794632 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996926 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533163 9.463165 3.728837 4.841880 27 C 12.632734 11.758207 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941683 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103005 7.856590 14.463859 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664336 3.347441 7.724820 38 H 11.152589 10.589507 9.435338 4.086543 5.639627 39 H 13.423657 12.658917 11.586501 5.835935 3.498547 40 H 12.710142 11.288991 10.584236 4.868849 3.501102 41 H 10.255165 8.880158 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009424 8.122211 7.327445 8.305881 27 C 12.802682 11.334558 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774237 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501786 9.841110 8.166731 7.374745 8.443115 39 H 13.664593 12.114021 10.239131 9.476272 10.435236 40 H 12.512536 11.523829 9.152585 8.458815 9.015587 41 H 10.079270 9.076893 6.726615 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612403 7.703796 8.076889 7.457414 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045356 10.084811 10.431890 9.819801 8.784992 27 C 10.274682 11.252029 11.508886 10.852199 9.873027 28 C 10.517035 11.393845 11.480842 10.730052 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879754 12.709100 12.735168 11.964354 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578458 9.258272 8.873686 7.743910 38 H 9.086759 10.193751 10.677987 10.154992 9.078653 39 H 11.153728 12.155246 12.472572 11.858525 10.868321 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582823 8.384218 8.311521 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646488 8.020031 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694504 33 H 9.529391 10.882525 11.446178 10.754743 9.384785 34 H 9.029308 10.313622 10.695881 9.865568 8.517188 35 H 11.285642 12.318099 12.237854 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316895 9.468579 9.579060 8.554580 7.265405 43 H 7.692808 8.943993 9.302252 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297138 3.913835 0.000000 35 H 13.449758 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233191 7.071236 10.193289 38 H 4.586665 12.542881 9.258077 8.942306 11.559337 39 H 2.679547 14.679758 11.596353 11.124749 13.283184 40 H 2.681472 13.369775 11.384313 10.380569 11.221578 41 H 4.602936 10.954608 8.963128 7.968215 9.091440 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491983 10.401377 8.889896 43 H 3.311284 6.023451 7.659234 9.766431 9.016713 41 42 43 41 H 0.000000 42 H 6.527434 0.000000 43 H 6.649709 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858433074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000084 -0.000000248 2 9 -0.000000667 0.000001283 0.000000262 3 9 0.000000455 0.000000063 0.000000228 4 8 -0.000000641 0.000000095 -0.000000249 5 1 -0.000000723 0.000000322 -0.000000172 6 7 -0.000000994 -0.000000199 -0.000000549 7 7 -0.000000369 -0.000000236 -0.000000235 8 7 -0.000000475 -0.000000275 -0.000000359 9 7 0.000000238 -0.000000112 0.000000041 10 7 0.000001446 -0.000000456 0.000000416 11 6 -0.000000663 -0.000000224 -0.000000355 12 6 -0.000000891 -0.000000257 -0.000000487 13 6 -0.000000254 -0.000000337 -0.000000273 14 6 -0.000000281 0.000000044 -0.000000130 15 6 -0.000000189 0.000000304 0.000000079 16 6 -0.000000442 0.000000686 0.000000123 17 6 -0.000000368 0.000001038 0.000000277 18 6 -0.000000031 0.000000971 0.000000425 19 6 0.000000203 0.000000715 0.000000341 20 6 0.000000195 0.000000330 0.000000247 21 6 0.000000021 -0.000000029 -0.000000012 22 6 -0.000000053 -0.000000121 -0.000000036 23 6 -0.000000266 -0.000000192 -0.000000215 24 6 0.000000143 -0.000000177 -0.000000028 25 6 0.000000395 -0.000000233 0.000000064 26 6 0.000000282 -0.000000318 0.000000004 27 6 0.000000544 -0.000000370 0.000000077 28 6 0.000000943 -0.000000358 0.000000269 29 6 0.000001070 -0.000000280 0.000000343 30 6 0.000000796 -0.000000220 0.000000234 31 6 0.000001207 -0.000000400 0.000000366 32 1 -0.000000655 -0.000000141 -0.000000340 33 1 -0.000001050 -0.000000323 -0.000000588 34 1 -0.000000759 0.000000700 -0.000000033 35 1 0.000000052 0.000001247 0.000000567 36 1 0.000000309 -0.000000055 0.000000120 37 1 -0.000000435 -0.000000206 -0.000000279 38 1 -0.000000019 -0.000000331 -0.000000145 39 1 0.000000461 -0.000000424 0.000000016 40 1 0.000001361 -0.000000258 0.000000474 41 1 0.000000883 -0.000000171 0.000000310 42 1 0.000000046 -0.000000428 -0.000000165 43 1 -0.000000325 -0.000000581 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000486 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 0.000000014 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= -5.00D-11 DEPred=-3.73D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.27625389D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00007 -0.00007 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05654 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-6.758554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331332 7.730136 2 9 0 -0.352829 7.444779 1.377619 3 9 0 2.907612 10.175719 4.807864 4 8 0 2.678600 5.922071 5.014926 5 1 0 1.729888 5.728158 4.974038 6 7 0 5.251786 6.053669 1.657565 7 7 0 4.960965 8.133043 2.522912 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403808 1.456848 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325247 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413916 3.174358 17 6 0 0.426763 8.133823 2.247582 18 6 0 0.414288 9.532596 2.229132 19 6 0 1.242963 10.213557 3.107061 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080214 6.424617 12.164954 27 6 0 0.738664 6.893829 13.426690 28 6 0 0.581020 8.273691 13.639507 29 6 0 0.770172 9.173894 12.576471 30 6 0 1.111163 8.694468 11.319406 31 6 0 0.228217 8.761949 14.939579 32 1 0 5.478901 7.860743 0.503264 33 1 0 4.821130 5.044710 3.509831 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281989 10.036581 1.560106 36 1 0 2.512612 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200822 5.356507 12.025046 39 1 0 0.594847 6.199624 14.246723 40 1 0 0.648889 10.238590 12.741203 41 1 0 1.257488 9.383465 10.496456 42 1 0 4.635618 8.596737 4.966884 43 1 0 4.951822 6.938785 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479216 3.689146 4.038281 4.715013 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706550 4.766963 4.229280 4.274542 10 N 9.379018 14.720956 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490210 6.637305 4.468329 4.398298 24 C 2.575641 8.621210 6.095162 4.931405 4.900137 25 C 4.010475 9.852684 7.098530 6.394726 6.340076 26 C 4.697689 10.929819 8.457951 7.343726 7.253717 27 C 6.079815 12.110946 9.474138 8.687085 8.590031 28 C 6.791824 12.325302 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449462 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638156 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212152 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705295 5.243160 5.129183 38 H 4.404770 10.960950 8.844527 7.186479 7.080590 39 H 6.762144 12.963886 10.500014 9.468113 9.353785 40 H 7.178477 11.744780 8.248858 9.080057 9.046625 41 H 4.991981 9.460698 5.975840 6.636866 6.639393 42 H 4.933329 6.252554 2.346163 3.314522 4.083144 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132016 16 C 4.560271 3.911296 3.607674 5.631022 12.997683 17 C 5.287344 4.542554 4.603622 6.676107 13.794612 18 C 5.985901 4.766270 5.095838 6.925842 13.779591 19 C 5.956204 4.300385 4.657749 6.205510 12.996908 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463188 3.728838 4.841880 27 C 12.632752 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208324 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374658 4.264645 3.729322 5.830933 13.220849 35 H 6.818779 5.660302 6.103007 7.856579 14.463832 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152623 10.589541 9.435376 4.086546 5.639626 39 H 13.423684 12.658944 11.586531 5.835937 3.498547 40 H 12.710125 11.288969 10.584214 4.868845 3.501103 41 H 10.255143 8.880130 8.145729 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630658 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816680 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093471 26 C 11.533765 10.009447 8.122236 7.327449 8.305867 27 C 12.802699 11.334579 9.360042 8.589733 9.505039 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118898 10.980978 8.700752 7.966988 8.645797 30 C 10.774226 9.609996 7.357411 6.590907 7.312684 31 C 14.452296 13.192351 10.997148 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898179 6.542055 5.707944 6.866736 38 H 11.501818 9.841147 8.166773 7.374752 8.443096 39 H 13.664618 12.114051 10.239163 9.476276 10.435217 40 H 12.512515 11.523811 9.152562 8.458809 9.015591 41 H 10.079246 9.076870 6.726584 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714187 24 C 6.612394 7.703783 8.076876 7.457405 6.354253 25 C 7.921756 8.924982 9.178716 8.497312 7.470779 26 C 9.045328 10.084773 10.431853 9.819775 8.784978 27 C 10.274655 11.251991 11.508849 10.852172 9.873012 28 C 10.517022 11.393828 11.480823 10.730036 9.831526 29 C 9.573854 10.386800 10.359669 9.538037 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879741 12.709081 12.735147 11.964337 11.117821 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372274 8.578446 9.258261 8.873677 7.743905 38 H 9.086718 10.193697 10.677934 10.154958 9.078636 39 H 11.153691 12.155195 12.472522 11.858490 10.868302 40 H 9.988839 10.704928 10.538363 9.652474 8.885885 41 H 7.582847 8.384249 8.311550 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410333 33 H 4.675926 5.288496 6.624136 7.230810 8.677650 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139843 9.260531 8.993827 10.036145 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106376 5.912725 7.107881 43 H 2.760519 3.459564 5.192572 5.362195 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546152 13.799264 14.025714 13.025315 11.694492 33 H 9.529416 10.882548 11.446187 10.754738 9.384778 34 H 9.029281 10.313596 10.695870 9.865573 8.517196 35 H 11.285597 12.318053 12.237831 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468603 9.579066 8.554566 7.265388 43 H 7.692847 8.944028 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085421 5.297137 3.913834 0.000000 35 H 13.449732 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071227 10.193275 38 H 4.586665 12.542911 9.258117 8.942264 11.559273 39 H 2.679547 14.679781 11.596386 11.124713 13.283123 40 H 2.681472 13.369754 11.384297 10.380586 11.221599 41 H 4.602936 10.954584 8.963106 7.968241 9.091475 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342408 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080208 8.492029 10.401413 8.889867 43 H 3.311283 6.023462 7.659297 9.766481 9.016684 41 42 43 41 H 0.000000 42 H 6.527394 0.000000 43 H 6.649668 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860324271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000060 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2038 779. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1955 13. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000504 -0.000000110 -0.000000249 2 9 -0.000000659 0.000001295 0.000000276 3 9 0.000000482 0.000000068 0.000000240 4 8 -0.000000658 0.000000074 -0.000000243 5 1 -0.000000698 0.000000342 -0.000000152 6 7 -0.000000998 -0.000000209 -0.000000507 7 7 -0.000000336 -0.000000250 -0.000000266 8 7 -0.000000522 -0.000000291 -0.000000317 9 7 0.000000247 -0.000000153 0.000000064 10 7 0.000001437 -0.000000454 0.000000421 11 6 -0.000000666 -0.000000167 -0.000000396 12 6 -0.000000861 -0.000000290 -0.000000511 13 6 -0.000000240 -0.000000365 -0.000000245 14 6 -0.000000260 0.000000016 -0.000000107 15 6 -0.000000168 0.000000374 0.000000093 16 6 -0.000000493 0.000000694 0.000000060 17 6 -0.000000394 0.000000962 0.000000244 18 6 -0.000000009 0.000000996 0.000000411 19 6 0.000000282 0.000000666 0.000000428 20 6 0.000000101 0.000000367 0.000000192 21 6 0.000000010 -0.000000068 -0.000000018 22 6 -0.000000046 -0.000000044 -0.000000056 23 6 -0.000000276 -0.000000150 -0.000000178 24 6 0.000000102 -0.000000195 -0.000000037 25 6 0.000000409 -0.000000251 0.000000082 26 6 0.000000296 -0.000000311 -0.000000040 27 6 0.000000568 -0.000000399 0.000000079 28 6 0.000000942 -0.000000360 0.000000235 29 6 0.000001051 -0.000000253 0.000000303 30 6 0.000000792 -0.000000243 0.000000236 31 6 0.000001206 -0.000000380 0.000000419 32 1 -0.000000653 -0.000000140 -0.000000347 33 1 -0.000001055 -0.000000302 -0.000000588 34 1 -0.000000754 0.000000700 -0.000000020 35 1 0.000000029 0.000001247 0.000000553 36 1 0.000000315 -0.000000046 0.000000103 37 1 -0.000000431 -0.000000193 -0.000000280 38 1 0.000000004 -0.000000323 -0.000000145 39 1 0.000000466 -0.000000422 0.000000028 40 1 0.000001349 -0.000000264 0.000000478 41 1 0.000000871 -0.000000171 0.000000308 42 1 0.000000045 -0.000000426 -0.000000163 43 1 -0.000000324 -0.000000570 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000013 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= 1.41D-11 DEPred=-6.76D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.51018295D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00000 0.00000 -1.90982 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00000 0.00000 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00005 0.00005 -3.09444 D80 0.04732 0.00000 0.00000 0.00005 0.00005 0.04736 D81 0.05647 0.00000 0.00000 0.00005 0.00005 0.05652 D82 -3.08492 0.00000 0.00000 0.00005 0.00005 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.428527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331332 7.730133 2 9 0 -0.352821 7.444801 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729871 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657572 7 7 0 4.960972 8.133031 2.522919 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252197 7.403795 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174350 17 6 0 0.426772 8.133839 2.247572 18 6 0 0.414305 9.532612 2.229123 19 6 0 1.242981 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080267 6.424620 12.164967 27 6 0 0.738721 6.893831 13.426704 28 6 0 0.581026 8.273689 13.639510 29 6 0 0.770123 9.173889 12.576462 30 6 0 1.111112 8.694465 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860729 0.503273 33 1 0 4.821114 5.044698 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281965 10.036602 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614395 4.611565 9.978873 38 1 0 1.200919 5.356514 12.025067 39 1 0 0.594946 6.199628 14.246747 40 1 0 0.648801 10.238582 12.741187 41 1 0 1.257395 9.383459 10.496437 42 1 0 4.635618 8.596725 4.966890 43 1 0 4.951811 6.938771 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848582 7 N 6.535210 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528230 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929852 8.457949 7.343725 7.253726 27 C 6.079814 12.110978 9.474138 8.687085 8.590039 28 C 6.791823 12.325317 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031743 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652896 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705294 5.243160 5.129185 38 H 4.404768 10.960999 8.844522 7.186478 7.080606 39 H 6.762143 12.963931 10.500011 9.468113 9.353797 40 H 7.178476 11.744762 8.248867 9.080057 9.046615 41 H 4.991981 9.460671 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794627 18 C 5.985901 4.766270 5.095838 6.925849 13.779607 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368625 8.378148 2.445863 5.401555 26 C 11.311257 10.533168 9.463172 3.728837 4.841880 27 C 12.632739 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856587 14.463852 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152599 10.589517 9.435349 4.086544 5.639627 39 H 13.423665 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288985 10.584229 4.868848 3.501103 41 H 10.255159 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009431 8.122218 7.327446 8.305877 27 C 12.802686 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774233 9.610003 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501795 9.841121 8.166743 7.374747 8.443109 39 H 13.664600 12.114030 10.239140 9.476273 10.435231 40 H 12.512529 11.523824 9.152578 8.458813 9.015588 41 H 10.079263 9.076887 6.726606 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708979 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045348 10.084801 10.431879 9.819794 8.784988 27 C 10.274674 11.252018 11.508876 10.852191 9.873022 28 C 10.517031 11.393841 11.480837 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086747 10.193736 10.677971 10.154982 9.078648 39 H 11.153717 12.155231 12.472557 11.858515 10.868315 40 H 9.988830 10.704914 10.538352 9.652469 8.885885 41 H 7.582831 8.384227 8.311530 7.435876 6.550046 42 H 4.075448 5.032230 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315942 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799253 14.025712 13.025322 11.694500 33 H 9.529398 10.882532 11.446181 10.754742 9.384783 34 H 9.029301 10.313615 10.695878 9.865570 8.517191 35 H 11.285629 12.318086 12.237848 11.100069 9.949170 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579061 8.554576 7.265399 43 H 7.692819 8.944003 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913835 0.000000 35 H 13.449751 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233194 7.071234 10.193285 38 H 4.586665 12.542890 9.258089 8.942294 11.559318 39 H 2.679547 14.679764 11.596363 11.124739 13.283166 40 H 2.681472 13.369769 11.384309 10.380575 11.221585 41 H 4.602936 10.954600 8.963122 7.968223 9.091450 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491996 10.401387 8.889887 43 H 3.311284 6.023454 7.659252 9.766445 9.016704 41 42 43 41 H 0.000000 42 H 6.527422 0.000000 43 H 6.649697 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858793584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000091 -0.000000260 2 9 -0.000000668 0.000001284 0.000000261 3 9 0.000000400 0.000000018 0.000000179 4 8 -0.000000646 0.000000078 -0.000000254 5 1 -0.000000713 0.000000333 -0.000000170 6 7 -0.000000998 -0.000000215 -0.000000526 7 7 -0.000000364 -0.000000212 -0.000000252 8 7 -0.000000477 -0.000000295 -0.000000358 9 7 0.000000233 -0.000000129 0.000000058 10 7 0.000001444 -0.000000453 0.000000422 11 6 -0.000000665 -0.000000208 -0.000000351 12 6 -0.000000888 -0.000000276 -0.000000497 13 6 -0.000000248 -0.000000325 -0.000000259 14 6 -0.000000281 0.000000004 -0.000000106 15 6 -0.000000183 0.000000388 0.000000081 16 6 -0.000000460 0.000000667 0.000000105 17 6 -0.000000388 0.000000981 0.000000262 18 6 -0.000000033 0.000000985 0.000000415 19 6 0.000000262 0.000000702 0.000000410 20 6 0.000000235 0.000000383 0.000000269 21 6 0.000000018 -0.000000018 -0.000000004 22 6 -0.000000047 -0.000000103 -0.000000055 23 6 -0.000000268 -0.000000170 -0.000000200 24 6 0.000000143 -0.000000177 -0.000000022 25 6 0.000000396 -0.000000239 0.000000059 26 6 0.000000286 -0.000000305 -0.000000010 27 6 0.000000549 -0.000000383 0.000000073 28 6 0.000000948 -0.000000352 0.000000242 29 6 0.000001069 -0.000000276 0.000000333 30 6 0.000000790 -0.000000233 0.000000249 31 6 0.000001204 -0.000000398 0.000000377 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000313 -0.000000593 34 1 -0.000000757 0.000000690 -0.000000034 35 1 0.000000036 0.000001257 0.000000551 36 1 0.000000310 -0.000000060 0.000000117 37 1 -0.000000436 -0.000000205 -0.000000282 38 1 -0.000000017 -0.000000329 -0.000000140 39 1 0.000000462 -0.000000424 0.000000023 40 1 0.000001358 -0.000000264 0.000000477 41 1 0.000000880 -0.000000169 0.000000310 42 1 0.000000043 -0.000000426 -0.000000166 43 1 -0.000000327 -0.000000580 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000485 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 0.000000009 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= 3.18D-12 DEPred=-3.43D-12 R=-9.28D-01 Trust test=-9.28D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.84098460D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09448 D80 0.04736 -0.00000 0.00000 -0.00004 -0.00004 0.04732 D81 0.05652 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? 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=-2.869444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178117 5.331332 7.730136 2 9 0 -0.352828 7.444781 1.377618 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678599 5.922072 5.014925 5 1 0 1.729886 5.728158 4.974038 6 7 0 5.251786 6.053668 1.657566 7 7 0 4.960966 8.133042 2.522913 8 7 0 4.759210 7.181691 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252190 7.403807 1.456849 12 6 0 4.934370 5.954328 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867214 7.325246 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171940 7.413917 3.174357 17 6 0 0.426764 8.133824 2.247581 18 6 0 0.414289 9.532597 2.229131 19 6 0 1.242964 10.213557 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080218 6.424617 12.164955 27 6 0 0.738669 6.893829 13.426691 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770168 9.173893 12.576470 30 6 0 1.111159 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478903 7.860742 0.503265 33 1 0 4.821128 5.044709 3.509831 34 1 0 1.144099 6.332375 3.136370 35 1 0 -0.281987 10.036583 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614413 4.611563 9.978875 38 1 0 1.200831 5.356507 12.025048 39 1 0 0.594855 6.199624 14.246725 40 1 0 0.648882 10.238589 12.741202 41 1 0 1.257480 9.383464 10.496455 42 1 0 4.635618 8.596736 4.966885 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535212 5.479217 3.689146 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095162 4.931405 4.900137 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929822 8.457951 7.343725 7.253718 27 C 6.079815 12.110949 9.474138 8.687085 8.590032 28 C 6.791824 12.325303 9.328916 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449462 8.401853 30 C 5.033084 10.126407 6.915311 7.063251 7.031750 31 C 8.218717 13.638158 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705295 5.243160 5.129183 38 H 4.404769 10.960954 8.844527 7.186479 7.080591 39 H 6.762144 12.963890 10.500014 9.468112 9.353786 40 H 7.178477 11.744779 8.248859 9.080057 9.046624 41 H 4.991981 9.460696 5.975841 6.636866 6.639392 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794614 18 C 5.985901 4.766270 5.095838 6.925842 13.779593 19 C 5.956204 4.300385 4.657749 6.205511 12.996909 20 C 5.277266 3.567313 3.633362 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311270 10.533181 9.463187 3.728838 4.841880 27 C 12.632751 11.758224 10.733211 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856579 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152621 10.589539 9.435373 4.086546 5.639626 39 H 13.423682 12.658942 11.586529 5.835937 3.498547 40 H 12.710126 11.288970 10.584216 4.868846 3.501103 41 H 10.255144 8.880132 8.145731 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563717 2.581085 3.655275 23 C 8.856057 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999574 6.188548 7.093472 26 C 11.533764 10.009445 8.122235 7.327448 8.305867 27 C 12.802697 11.334577 9.360040 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774226 9.609997 7.357412 6.590907 7.312684 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898179 6.542054 5.707944 6.866737 38 H 11.501816 9.841145 8.166770 7.374752 8.443097 39 H 13.664617 12.114049 10.239161 9.476275 10.435219 40 H 12.512516 11.523812 9.152563 8.458809 9.015591 41 H 10.079247 9.076871 6.726585 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703784 8.076877 7.457406 6.354253 25 C 7.921756 8.924983 9.178717 8.497313 7.470779 26 C 9.045330 10.084776 10.431855 9.819777 8.784979 27 C 10.274656 11.251994 11.508851 10.852174 9.873013 28 C 10.517023 11.393829 11.480824 10.730037 9.831527 29 C 9.573854 10.386800 10.359669 9.538038 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879742 12.709083 12.735149 11.964338 11.117822 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743905 38 H 9.086721 10.193700 10.677938 10.154960 9.078637 39 H 11.153693 12.155198 12.472525 11.858492 10.868304 40 H 9.988839 10.704927 10.538363 9.652474 8.885885 41 H 7.582846 8.384248 8.311549 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288495 6.624135 7.230810 8.677650 34 H 3.900275 4.641930 6.315936 6.646479 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930414 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546151 13.799263 14.025713 13.025315 11.694493 33 H 9.529414 10.882547 11.446186 10.754738 9.384778 34 H 9.029282 10.313598 10.695871 9.865573 8.517196 35 H 11.285600 12.318056 12.237832 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579066 8.554566 7.265389 43 H 7.692845 8.944026 9.302262 8.487181 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085421 5.297138 3.913834 0.000000 35 H 13.449734 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193276 38 H 4.586665 12.542909 9.258115 8.942266 11.559277 39 H 2.679547 14.679780 11.596383 11.124715 13.283126 40 H 2.681472 13.369756 11.384298 10.380585 11.221599 41 H 4.602936 10.954585 8.963108 7.968240 9.091473 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492026 10.401411 8.889868 43 H 3.311283 6.023461 7.659293 9.766477 9.016685 41 42 43 41 H 0.000000 42 H 6.527396 0.000000 43 H 6.649670 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860088322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000039 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000501 -0.000000112 -0.000000258 2 9 -0.000000659 0.000001297 0.000000275 3 9 0.000000437 0.000000033 0.000000202 4 8 -0.000000660 0.000000075 -0.000000245 5 1 -0.000000696 0.000000342 -0.000000155 6 7 -0.000000999 -0.000000221 -0.000000506 7 7 -0.000000339 -0.000000236 -0.000000275 8 7 -0.000000514 -0.000000302 -0.000000315 9 7 0.000000248 -0.000000147 0.000000056 10 7 0.000001434 -0.000000447 0.000000441 11 6 -0.000000667 -0.000000165 -0.000000384 12 6 -0.000000865 -0.000000286 -0.000000517 13 6 -0.000000241 -0.000000356 -0.000000237 14 6 -0.000000265 0.000000004 -0.000000098 15 6 -0.000000180 0.000000411 0.000000079 16 6 -0.000000485 0.000000691 0.000000072 17 6 -0.000000396 0.000000947 0.000000243 18 6 -0.000000013 0.000001001 0.000000414 19 6 0.000000297 0.000000657 0.000000443 20 6 0.000000149 0.000000389 0.000000224 21 6 0.000000010 -0.000000056 -0.000000006 22 6 -0.000000042 -0.000000042 -0.000000071 23 6 -0.000000279 -0.000000159 -0.000000180 24 6 0.000000106 -0.000000185 -0.000000028 25 6 0.000000408 -0.000000249 0.000000077 26 6 0.000000297 -0.000000309 -0.000000024 27 6 0.000000565 -0.000000370 0.000000088 28 6 0.000000939 -0.000000346 0.000000249 29 6 0.000001044 -0.000000274 0.000000330 30 6 0.000000783 -0.000000232 0.000000250 31 6 0.000001223 -0.000000409 0.000000344 32 1 -0.000000652 -0.000000141 -0.000000347 33 1 -0.000001055 -0.000000301 -0.000000589 34 1 -0.000000754 0.000000696 -0.000000023 35 1 0.000000027 0.000001252 0.000000546 36 1 0.000000314 -0.000000056 0.000000103 37 1 -0.000000431 -0.000000204 -0.000000275 38 1 0.000000004 -0.000000328 -0.000000145 39 1 0.000000470 -0.000000421 0.000000022 40 1 0.000001349 -0.000000272 0.000000472 41 1 0.000000870 -0.000000170 0.000000304 42 1 0.000000044 -0.000000428 -0.000000166 43 1 -0.000000326 -0.000000570 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 0.000000012 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= 3.05D-11 DEPred=-2.87D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.75626727D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004128 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09448 0.00000 0.00000 0.00006 0.00006 -3.09441 D80 0.04732 0.00000 0.00000 0.00006 0.00006 0.04738 D81 0.05647 0.00000 0.00000 0.00007 0.00007 0.05654 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.334372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178094 5.331333 7.730131 2 9 0 -0.352818 7.444811 1.377600 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014922 5 1 0 1.729864 5.728168 4.974032 6 7 0 5.251784 6.053650 1.657575 7 7 0 4.960976 8.133025 2.522921 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995536 11 6 0 5.252200 7.403789 1.456859 12 6 0 4.934360 5.954312 2.939274 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413932 3.174347 17 6 0 0.426776 8.133847 2.247568 18 6 0 0.414313 9.532620 2.229119 19 6 0 1.242989 10.213573 3.107054 20 6 0 2.014237 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080291 6.424621 12.164972 27 6 0 0.738746 6.893831 13.426710 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770101 9.173886 12.576459 30 6 0 1.111089 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478921 7.860722 0.503276 33 1 0 4.821107 5.044693 3.509837 34 1 0 1.144091 6.332391 3.136359 35 1 0 -0.281955 10.036612 1.560088 36 1 0 2.512606 8.915723 6.589206 37 1 0 1.614387 4.611565 9.978871 38 1 0 1.200963 5.356517 12.025076 39 1 0 0.594991 6.199629 14.246757 40 1 0 0.648762 10.238578 12.741180 41 1 0 1.257354 9.383456 10.496429 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938766 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274543 10 N 9.379017 14.720979 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940635 4.634525 5.252149 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862505 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490225 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852703 7.098531 6.394726 6.340078 26 C 4.697687 10.929867 8.457949 7.343725 7.253731 27 C 6.079813 12.110993 9.474138 8.687085 8.590043 28 C 6.791822 12.325323 9.328920 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401845 30 C 5.033084 10.126395 6.915318 7.063250 7.031740 31 C 8.218716 13.638179 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987841 6.089048 5.627940 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961020 8.844519 7.186478 7.080613 39 H 6.762142 12.963951 10.500011 9.468112 9.353803 40 H 7.178476 11.744754 8.248871 9.080057 9.046610 41 H 4.991981 9.460658 5.975853 6.636865 6.639372 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560272 3.911295 3.607674 5.631029 12.997697 17 C 5.287345 4.542553 4.603621 6.676117 13.794633 18 C 5.985901 4.766269 5.095837 6.925852 13.779614 19 C 5.956205 4.300385 4.657749 6.205518 12.996927 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533162 9.463165 3.728837 4.841880 27 C 12.632733 11.758207 10.733191 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596655 29 C 12.208332 10.941683 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374659 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103005 7.856590 14.463860 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664336 3.347441 7.724820 38 H 11.152588 10.589506 9.435336 4.086543 5.639627 39 H 13.423656 12.658916 11.586500 5.835935 3.498547 40 H 12.710143 11.288992 10.584236 4.868849 3.501103 41 H 10.255165 8.880158 8.145757 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630649 4.760317 5.902264 24 C 9.063239 7.617457 5.678452 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093479 26 C 11.533745 10.009423 8.122210 7.327445 8.305882 27 C 12.802681 11.334557 9.360019 8.589731 9.505054 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774237 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501785 9.841108 8.166730 7.374745 8.443116 39 H 13.664592 12.114020 10.239129 9.476272 10.435237 40 H 12.512536 11.523830 9.152585 8.458815 9.015587 41 H 10.079271 9.076894 6.726616 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708982 8.311278 7.857964 6.714191 24 C 6.612404 7.703796 8.076889 7.457415 6.354259 25 C 7.921767 8.924998 9.178733 8.497325 7.470786 26 C 9.045357 10.084813 10.431891 9.819802 8.784993 27 C 10.274683 11.252030 11.508888 10.852200 9.873027 28 C 10.517035 11.393846 11.480843 10.730052 9.831537 29 C 9.573851 10.386796 10.359667 9.538040 8.681084 30 C 8.245315 9.114854 9.155384 8.352700 7.427915 31 C 11.879755 12.709101 12.735169 11.964355 11.117833 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086760 10.193753 10.677988 10.154993 9.078654 39 H 11.153729 12.155247 12.472573 11.858526 10.868321 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582823 8.384217 8.311521 7.435870 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675926 5.288492 6.624126 7.230802 8.677641 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260545 8.993843 10.036165 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229890 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107874 43 H 2.760518 3.459557 5.192559 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799249 14.025711 13.025326 11.694504 33 H 9.529390 10.882525 11.446178 10.754743 9.384785 34 H 9.029309 10.313623 10.695881 9.865568 8.517188 35 H 11.285644 12.318101 12.237856 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316894 9.468578 9.579060 8.554580 7.265405 43 H 7.692807 8.943992 9.302251 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085432 5.297138 3.913835 0.000000 35 H 13.449759 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071237 10.193289 38 H 4.586666 12.542880 9.258076 8.942307 11.559339 39 H 2.679547 14.679757 11.596352 11.124750 13.283186 40 H 2.681472 13.369776 11.384313 10.380569 11.221579 41 H 4.602936 10.954608 8.963128 7.968215 9.091439 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666472 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491981 10.401375 8.889897 43 H 3.311284 6.023451 7.659232 9.766430 9.016713 41 42 43 41 H 0.000000 42 H 6.527435 0.000000 43 H 6.649710 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858264501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000058 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 929 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000495 -0.000000086 -0.000000270 2 9 -0.000000668 0.000001285 0.000000260 3 9 0.000000393 0.000000015 0.000000175 4 8 -0.000000646 0.000000083 -0.000000253 5 1 -0.000000714 0.000000329 -0.000000172 6 7 -0.000000997 -0.000000218 -0.000000534 7 7 -0.000000369 -0.000000214 -0.000000247 8 7 -0.000000468 -0.000000295 -0.000000365 9 7 0.000000238 -0.000000111 0.000000038 10 7 0.000001442 -0.000000448 0.000000438 11 6 -0.000000665 -0.000000209 -0.000000345 12 6 -0.000000895 -0.000000266 -0.000000488 13 6 -0.000000251 -0.000000327 -0.000000265 14 6 -0.000000284 0.000000018 -0.000000108 15 6 -0.000000196 0.000000377 0.000000066 16 6 -0.000000449 0.000000674 0.000000120 17 6 -0.000000379 0.000001000 0.000000271 18 6 -0.000000030 0.000000986 0.000000423 19 6 0.000000244 0.000000685 0.000000389 20 6 0.000000250 0.000000381 0.000000282 21 6 0.000000019 -0.000000012 -0.000000003 22 6 -0.000000047 -0.000000114 -0.000000058 23 6 -0.000000269 -0.000000191 -0.000000205 24 6 0.000000145 -0.000000170 -0.000000012 25 6 0.000000395 -0.000000234 0.000000059 26 6 0.000000283 -0.000000314 0.000000017 27 6 0.000000543 -0.000000341 0.000000083 28 6 0.000000941 -0.000000340 0.000000274 29 6 0.000001063 -0.000000303 0.000000369 30 6 0.000000785 -0.000000211 0.000000255 31 6 0.000001224 -0.000000429 0.000000294 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001049 -0.000000317 -0.000000593 34 1 -0.000000759 0.000000693 -0.000000036 35 1 0.000000042 0.000001255 0.000000555 36 1 0.000000309 -0.000000065 0.000000120 37 1 -0.000000437 -0.000000217 -0.000000274 38 1 -0.000000017 -0.000000336 -0.000000145 39 1 0.000000466 -0.000000424 0.000000012 40 1 0.000001360 -0.000000269 0.000000469 41 1 0.000000881 -0.000000170 0.000000305 42 1 0.000000044 -0.000000428 -0.000000167 43 1 -0.000000328 -0.000000580 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 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 0.000000011 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= -2.96D-11 DEPred=-6.33D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.89157292D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00004 -0.00004 -3.09445 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04735 D81 0.05654 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.402025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352824 7.444793 1.377611 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678591 5.922072 5.014924 5 1 0 1.729878 5.728162 4.974035 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426768 8.133833 2.247576 18 6 0 0.414299 9.532606 2.229127 19 6 0 1.242974 10.213564 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080247 6.424618 12.164962 27 6 0 0.738699 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770142 9.173891 12.576466 30 6 0 1.111132 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860733 0.503269 33 1 0 4.821120 5.044703 3.509834 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281974 10.036594 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614403 4.611564 9.978874 38 1 0 1.200882 5.356511 12.025059 39 1 0 0.594908 6.199626 14.246738 40 1 0 0.648835 10.238585 12.741193 41 1 0 1.257431 9.383461 10.496445 42 1 0 4.635618 8.596730 4.966887 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232076 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720965 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929839 8.457950 7.343725 7.253723 27 C 6.079814 12.110965 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915314 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960979 8.844524 7.186479 7.080600 39 H 6.762143 12.963913 10.500012 9.468112 9.353793 40 H 7.178476 11.744769 8.248864 9.080057 9.046619 41 H 4.991981 9.460681 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311262 10.533174 9.463178 3.728837 4.841880 27 C 12.632744 11.758217 10.733203 4.873960 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941677 10.131299 4.231624 3.518079 30 C 10.838350 9.618450 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463844 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152608 10.589526 9.435359 4.086545 5.639627 39 H 13.423672 12.658932 11.586518 5.835936 3.498547 40 H 12.710132 11.288979 10.584224 4.868847 3.501103 41 H 10.255152 8.880143 8.145741 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093474 26 C 11.533756 10.009436 8.122225 7.327447 8.305873 27 C 12.802691 11.334569 9.360032 8.589732 9.505045 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501804 9.841130 8.166755 7.374749 8.443104 39 H 13.664607 12.114038 10.239149 9.476274 10.435226 40 H 12.512524 11.523819 9.152572 8.458811 9.015589 41 H 10.079257 9.076880 6.726597 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921760 8.924989 9.178723 8.497318 7.470782 26 C 9.045340 10.084790 10.431869 9.819787 8.784984 27 C 10.274666 11.252008 11.508865 10.852184 9.873018 28 C 10.517027 11.393835 11.480831 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964345 11.117826 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086736 10.193721 10.677957 10.154973 9.078644 39 H 11.153707 12.155217 12.472543 11.858505 10.868310 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582837 8.384235 8.311538 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260537 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107878 43 H 2.760519 3.459561 5.192567 5.362190 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799258 14.025713 13.025319 11.694498 33 H 9.529404 10.882538 11.446182 10.754740 9.384780 34 H 9.029293 10.313608 10.695875 9.865571 8.517192 35 H 11.285617 12.318073 12.237841 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241003 4.938403 37 H 2.889892 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316911 9.468593 9.579064 8.554572 7.265395 43 H 7.692830 8.944013 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449744 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542898 9.258099 8.942282 11.559301 39 H 2.679547 14.679771 11.596371 11.124728 13.283149 40 H 2.681472 13.369764 11.384304 10.380578 11.221590 41 H 4.602936 10.954594 8.963115 7.968230 9.091460 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492009 10.401397 8.889880 43 H 3.311284 6.023457 7.659269 9.766459 9.016696 41 42 43 41 H 0.000000 42 H 6.527412 0.000000 43 H 6.649686 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859591643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1969 1852. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000103 -0.000000252 2 9 -0.000000659 0.000001295 0.000000276 3 9 0.000000477 0.000000068 0.000000238 4 8 -0.000000656 0.000000084 -0.000000242 5 1 -0.000000703 0.000000334 -0.000000157 6 7 -0.000000996 -0.000000210 -0.000000525 7 7 -0.000000345 -0.000000256 -0.000000256 8 7 -0.000000510 -0.000000285 -0.000000322 9 7 0.000000250 -0.000000131 0.000000045 10 7 0.000001437 -0.000000451 0.000000434 11 6 -0.000000665 -0.000000176 -0.000000387 12 6 -0.000000869 -0.000000271 -0.000000503 13 6 -0.000000244 -0.000000364 -0.000000255 14 6 -0.000000263 0.000000034 -0.000000116 15 6 -0.000000182 0.000000347 0.000000082 16 6 -0.000000475 0.000000700 0.000000081 17 6 -0.000000382 0.000000995 0.000000254 18 6 -0.000000010 0.000000993 0.000000424 19 6 0.000000250 0.000000657 0.000000389 20 6 0.000000123 0.000000360 0.000000208 21 6 0.000000013 -0.000000060 -0.000000016 22 6 -0.000000047 -0.000000064 -0.000000052 23 6 -0.000000277 -0.000000174 -0.000000189 24 6 0.000000107 -0.000000188 -0.000000031 25 6 0.000000407 -0.000000245 0.000000078 26 6 0.000000293 -0.000000321 -0.000000013 27 6 0.000000560 -0.000000361 0.000000089 28 6 0.000000936 -0.000000352 0.000000268 29 6 0.000001047 -0.000000278 0.000000338 30 6 0.000000789 -0.000000221 0.000000239 31 6 0.000001223 -0.000000408 0.000000345 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001054 -0.000000309 -0.000000587 34 1 -0.000000756 0.000000702 -0.000000022 35 1 0.000000040 0.000001244 0.000000560 36 1 0.000000313 -0.000000049 0.000000107 37 1 -0.000000431 -0.000000203 -0.000000273 38 1 0.000000001 -0.000000330 -0.000000149 39 1 0.000000469 -0.000000423 0.000000017 40 1 0.000001352 -0.000000267 0.000000470 41 1 0.000000873 -0.000000172 0.000000304 42 1 0.000000046 -0.000000428 -0.000000163 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000008 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= -2.55D-11 DEPred=-2.40D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.35446021D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00004 0.00004 -3.09442 D80 0.04735 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05650 0.00000 0.00000 0.00004 0.00004 0.05654 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? 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=-2.098201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444810 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974032 6 7 0 5.251783 6.053651 1.657575 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181676 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995535 11 6 0 5.252199 7.403789 1.456859 12 6 0 4.934360 5.954312 2.939273 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413932 3.174348 17 6 0 0.426775 8.133846 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242988 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080288 6.424621 12.164972 27 6 0 0.738743 6.893831 13.426709 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770104 9.173886 12.576459 30 6 0 1.111092 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478919 7.860723 0.503276 33 1 0 4.821108 5.044694 3.509837 34 1 0 1.144092 6.332391 3.136360 35 1 0 -0.281956 10.036611 1.560089 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200958 5.356516 12.025075 39 1 0 0.594986 6.199629 14.246756 40 1 0 0.648766 10.238578 12.741180 41 1 0 1.257358 9.383457 10.496430 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274543 10 N 9.379017 14.720978 11.618803 11.770279 11.680689 11 C 7.286916 5.605727 4.940635 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852702 7.098531 6.394726 6.340078 26 C 4.697687 10.929865 8.457949 7.343725 7.253730 27 C 6.079814 12.110991 9.474138 8.687085 8.590043 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218716 13.638178 10.574954 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961018 8.844520 7.186478 7.080612 39 H 6.762142 12.963949 10.500011 9.468113 9.353803 40 H 7.178476 11.744754 8.248871 9.080057 9.046611 41 H 4.991981 9.460659 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997697 17 C 5.287345 4.542553 4.603621 6.676116 13.794632 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996926 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758207 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941683 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856590 14.463859 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664336 3.347441 7.724820 38 H 11.152589 10.589508 9.435338 4.086543 5.639627 39 H 13.423657 12.658917 11.586502 5.835935 3.498547 40 H 12.710142 11.288991 10.584235 4.868849 3.501103 41 H 10.255165 8.880158 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009424 8.122211 7.327445 8.305881 27 C 12.802682 11.334558 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660752 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774237 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501786 9.841110 8.166731 7.374745 8.443115 39 H 13.664593 12.114021 10.239131 9.476272 10.435236 40 H 12.512535 11.523829 9.152585 8.458815 9.015587 41 H 10.079270 9.076893 6.726615 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708982 8.311277 7.857963 6.714191 24 C 6.612403 7.703796 8.076889 7.457414 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045356 10.084811 10.431890 9.819801 8.784992 27 C 10.274681 11.252028 11.508886 10.852199 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879754 12.709100 12.735168 11.964354 11.117832 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086759 10.193751 10.677986 10.154992 9.078653 39 H 11.153727 12.155245 12.472571 11.858524 10.868320 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582824 8.384218 8.311521 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230802 8.677642 34 H 3.900276 4.641934 6.315944 6.646488 8.020031 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694504 33 H 9.529391 10.882525 11.446178 10.754743 9.384785 34 H 9.029308 10.313622 10.695881 9.865568 8.517188 35 H 11.285642 12.318099 12.237854 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241006 4.938407 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554580 7.265405 43 H 7.692809 8.943993 9.302252 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297137 3.913835 0.000000 35 H 13.449758 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071236 10.193289 38 H 4.586665 12.542881 9.258077 8.942305 11.559336 39 H 2.679547 14.679758 11.596353 11.124749 13.283183 40 H 2.681472 13.369775 11.384313 10.380570 11.221579 41 H 4.602936 10.954607 8.963127 7.968216 9.091440 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491983 10.401377 8.889896 43 H 3.311284 6.023451 7.659234 9.766432 9.016712 41 42 43 41 H 0.000000 42 H 6.527433 0.000000 43 H 6.649709 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858462181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000033 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3430 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 1536. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000084 -0.000000260 2 9 -0.000000668 0.000001283 0.000000262 3 9 0.000000439 0.000000049 0.000000212 4 8 -0.000000646 0.000000084 -0.000000251 5 1 -0.000000715 0.000000328 -0.000000169 6 7 -0.000000996 -0.000000206 -0.000000536 7 7 -0.000000365 -0.000000230 -0.000000240 8 7 -0.000000478 -0.000000283 -0.000000362 9 7 0.000000239 -0.000000116 0.000000042 10 7 0.000001443 -0.000000453 0.000000424 11 6 -0.000000665 -0.000000209 -0.000000358 12 6 -0.000000889 -0.000000269 -0.000000485 13 6 -0.000000250 -0.000000336 -0.000000271 14 6 -0.000000280 0.000000031 -0.000000117 15 6 -0.000000185 0.000000340 0.000000080 16 6 -0.000000454 0.000000680 0.000000110 17 6 -0.000000376 0.000001013 0.000000271 18 6 -0.000000026 0.000000983 0.000000421 19 6 0.000000230 0.000000693 0.000000374 20 6 0.000000199 0.000000357 0.000000250 21 6 0.000000019 -0.000000026 -0.000000014 22 6 -0.000000050 -0.000000113 -0.000000045 23 6 -0.000000267 -0.000000184 -0.000000203 24 6 0.000000140 -0.000000180 -0.000000021 25 6 0.000000396 -0.000000236 0.000000064 26 6 0.000000282 -0.000000317 0.000000003 27 6 0.000000545 -0.000000360 0.000000079 28 6 0.000000942 -0.000000353 0.000000265 29 6 0.000001067 -0.000000288 0.000000349 30 6 0.000000793 -0.000000219 0.000000243 31 6 0.000001214 -0.000000408 0.000000347 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000317 -0.000000591 34 1 -0.000000759 0.000000697 -0.000000032 35 1 0.000000044 0.000001250 0.000000561 36 1 0.000000310 -0.000000056 0.000000119 37 1 -0.000000436 -0.000000207 -0.000000277 38 1 -0.000000016 -0.000000332 -0.000000146 39 1 0.000000462 -0.000000425 0.000000016 40 1 0.000001360 -0.000000263 0.000000473 41 1 0.000000882 -0.000000170 0.000000308 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 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= 3.68D-11 DEPred=-2.10D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.63037335D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003466 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05654 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00005 -0.00005 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.464690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444785 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728160 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133039 2.522913 8 7 0 4.759210 7.181689 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158449 15.995529 11 6 0 5.252191 7.403804 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413919 3.174356 17 6 0 0.426765 8.133827 2.247580 18 6 0 0.414292 9.532600 2.229130 19 6 0 1.242967 10.213559 3.107060 20 6 0 2.014226 9.506324 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757075 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080227 6.424617 12.164958 27 6 0 0.738678 6.893830 13.426693 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770159 9.173893 12.576469 30 6 0 1.111151 8.694467 11.319403 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478904 7.860739 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144098 6.332377 3.136369 35 1 0 -0.281983 10.036586 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614410 4.611563 9.978875 38 1 0 1.200847 5.356509 12.025051 39 1 0 0.594872 6.199625 14.246729 40 1 0 0.648867 10.238588 12.741199 41 1 0 1.257464 9.383463 10.496452 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929827 8.457951 7.343725 7.253719 27 C 6.079815 12.110954 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522701 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705295 5.243160 5.129184 38 H 4.404769 10.960962 8.844526 7.186479 7.080594 39 H 6.762144 12.963897 10.500013 9.468112 9.353788 40 H 7.178477 11.744776 8.248861 9.080057 9.046622 41 H 4.991981 9.460691 5.975842 6.636865 6.639389 42 H 4.933328 6.252553 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657749 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533179 9.463184 3.728838 4.841880 27 C 12.632749 11.758222 10.733208 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778775 2.843842 4.842468 31 C 14.456240 13.302934 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103007 7.856581 14.463837 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152617 10.589535 9.435369 4.086546 5.639626 39 H 13.423679 12.658939 11.586526 5.835936 3.498547 40 H 12.710128 11.288973 10.584218 4.868846 3.501103 41 H 10.255147 8.880135 8.145734 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533761 10.009443 8.122232 7.327448 8.305869 27 C 12.802695 11.334575 9.360038 8.589733 9.505041 28 C 13.076455 11.782454 9.622239 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645797 30 C 10.774228 9.609998 7.357414 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501812 9.841140 8.166765 7.374751 8.443099 39 H 13.664614 12.114046 10.239157 9.476275 10.435221 40 H 12.512519 11.523815 9.152566 8.458810 9.015590 41 H 10.079250 9.076874 6.726589 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045333 10.084780 10.431859 9.819780 8.784981 27 C 10.274659 11.251998 11.508855 10.852177 9.873015 28 C 10.517024 11.393831 11.480826 10.730039 9.831528 29 C 9.573853 10.386799 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709084 12.735151 11.964340 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086726 10.193707 10.677944 10.154964 9.078639 39 H 11.153697 12.155204 12.472530 11.858496 10.868306 40 H 9.988836 10.704924 10.538361 9.652473 8.885885 41 H 7.582843 8.384243 8.311545 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260534 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025317 11.694494 33 H 9.529411 10.882544 11.446185 10.754739 9.384779 34 H 9.029285 10.313601 10.695872 9.865572 8.517195 35 H 11.285605 12.318061 12.237835 11.100070 9.949173 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468599 9.579065 8.554568 7.265391 43 H 7.692840 8.944022 9.302261 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297137 3.913834 0.000000 35 H 13.449737 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542906 9.258110 8.942271 11.559285 39 H 2.679547 14.679777 11.596380 11.124719 13.283133 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954588 8.963110 7.968236 9.091468 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492021 10.401407 8.889872 43 H 3.311283 6.023460 7.659285 9.766472 9.016689 41 42 43 41 H 0.000000 42 H 6.527401 0.000000 43 H 6.649675 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860029042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000049 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2128 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2028 728. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000503 -0.000000107 -0.000000248 2 9 -0.000000659 0.000001295 0.000000276 3 9 0.000000484 0.000000071 0.000000242 4 8 -0.000000656 0.000000079 -0.000000243 5 1 -0.000000702 0.000000338 -0.000000155 6 7 -0.000000996 -0.000000209 -0.000000518 7 7 -0.000000341 -0.000000255 -0.000000259 8 7 -0.000000518 -0.000000285 -0.000000318 9 7 0.000000247 -0.000000147 0.000000056 10 7 0.000001438 -0.000000454 0.000000422 11 6 -0.000000666 -0.000000173 -0.000000392 12 6 -0.000000864 -0.000000279 -0.000000508 13 6 -0.000000241 -0.000000363 -0.000000250 14 6 -0.000000262 0.000000024 -0.000000111 15 6 -0.000000173 0.000000357 0.000000092 16 6 -0.000000484 0.000000696 0.000000069 17 6 -0.000000388 0.000000977 0.000000248 18 6 -0.000000013 0.000000992 0.000000416 19 6 0.000000267 0.000000672 0.000000409 20 6 0.000000108 0.000000358 0.000000196 21 6 0.000000011 -0.000000066 -0.000000017 22 6 -0.000000047 -0.000000052 -0.000000051 23 6 -0.000000276 -0.000000160 -0.000000184 24 6 0.000000106 -0.000000191 -0.000000037 25 6 0.000000408 -0.000000248 0.000000080 26 6 0.000000294 -0.000000315 -0.000000031 27 6 0.000000564 -0.000000390 0.000000082 28 6 0.000000941 -0.000000360 0.000000244 29 6 0.000001052 -0.000000259 0.000000312 30 6 0.000000793 -0.000000237 0.000000235 31 6 0.000001208 -0.000000385 0.000000404 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001055 -0.000000305 -0.000000587 34 1 -0.000000754 0.000000701 -0.000000021 35 1 0.000000034 0.000001246 0.000000556 36 1 0.000000314 -0.000000047 0.000000104 37 1 -0.000000431 -0.000000196 -0.000000279 38 1 0.000000001 -0.000000324 -0.000000146 39 1 0.000000465 -0.000000423 0.000000025 40 1 0.000001351 -0.000000263 0.000000476 41 1 0.000000873 -0.000000171 0.000000308 42 1 0.000000045 -0.000000427 -0.000000163 43 1 -0.000000324 -0.000000571 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 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 0.000000010 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= -2.41D-11 DEPred=-4.46D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.30643104D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00003 0.00003 -3.09444 D80 0.04733 0.00000 0.00000 0.00003 0.00003 0.04736 D81 0.05648 0.00000 0.00000 0.00003 0.00003 0.05651 D82 -3.08490 0.00000 0.00000 0.00003 0.00003 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.614851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352822 7.444800 1.377606 3 9 0 2.907621 10.175719 4.807866 4 8 0 2.678586 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456855 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414304 9.532611 2.229124 19 6 0 1.242979 10.213567 3.107056 20 6 0 2.014232 9.506327 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115836 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080264 6.424620 12.164966 27 6 0 0.738717 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770126 9.173889 12.576463 30 6 0 1.111116 8.694465 11.319397 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503272 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281967 10.036601 1.560095 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614397 4.611564 9.978873 38 1 0 1.200913 5.356513 12.025066 39 1 0 0.594940 6.199628 14.246745 40 1 0 0.648807 10.238582 12.741188 41 1 0 1.257401 9.383459 10.496439 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929850 8.457949 7.343725 7.253726 27 C 6.079814 12.110976 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987845 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960995 8.844522 7.186478 7.080605 39 H 6.762143 12.963928 10.500012 9.468113 9.353797 40 H 7.178476 11.744764 8.248867 9.080057 9.046616 41 H 4.991981 9.460672 5.975848 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997692 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152601 10.589519 9.435350 4.086544 5.639627 39 H 13.423666 12.658926 11.586511 5.835936 3.498547 40 H 12.710136 11.288984 10.584228 4.868848 3.501103 41 H 10.255158 8.880148 8.145747 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501797 9.841123 8.166745 7.374747 8.443108 39 H 13.664602 12.114031 10.239141 9.476273 10.435230 40 H 12.512529 11.523823 9.152577 8.458813 9.015588 41 H 10.079262 9.076886 6.726604 5.981326 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076884 7.457411 6.354257 25 C 7.921763 8.924993 9.178727 8.497320 7.470783 26 C 9.045347 10.084799 10.431878 9.819793 8.784987 27 C 10.274673 11.252016 11.508874 10.852190 9.873022 28 C 10.517031 11.393840 11.480836 10.730046 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735161 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258268 8.873683 7.743908 38 H 9.086745 10.193733 10.677969 10.154981 9.078647 39 H 11.153715 12.155229 12.472555 11.858513 10.868314 40 H 9.988830 10.704915 10.538353 9.652469 8.885885 41 H 7.582832 8.384228 8.311531 7.435877 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760519 3.459560 5.192564 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025321 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029299 10.313614 10.695878 9.865570 8.517191 35 H 11.285627 12.318084 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468587 9.579062 8.554575 7.265399 43 H 7.692821 8.944005 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085428 5.297138 3.913835 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193284 38 H 4.586665 12.542891 9.258091 8.942292 11.559315 39 H 2.679547 14.679765 11.596364 11.124737 13.283163 40 H 2.681472 13.369768 11.384308 10.380575 11.221586 41 H 4.602936 10.954599 8.963121 7.968224 9.091452 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130470 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491998 10.401388 8.889886 43 H 3.311284 6.023455 7.659255 9.766448 9.016703 41 42 43 41 H 0.000000 42 H 6.527420 0.000000 43 H 6.649695 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858934804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2709. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2855 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2709. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2006 739. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000093 -0.000000264 2 9 -0.000000667 0.000001285 0.000000262 3 9 0.000000410 0.000000023 0.000000186 4 8 -0.000000648 0.000000077 -0.000000253 5 1 -0.000000710 0.000000334 -0.000000168 6 7 -0.000000998 -0.000000214 -0.000000522 7 7 -0.000000360 -0.000000215 -0.000000254 8 7 -0.000000482 -0.000000296 -0.000000355 9 7 0.000000236 -0.000000130 0.000000055 10 7 0.000001442 -0.000000451 0.000000427 11 6 -0.000000666 -0.000000200 -0.000000356 12 6 -0.000000885 -0.000000281 -0.000000497 13 6 -0.000000247 -0.000000331 -0.000000257 14 6 -0.000000279 0.000000007 -0.000000104 15 6 -0.000000182 0.000000392 0.000000079 16 6 -0.000000464 0.000000672 0.000000101 17 6 -0.000000388 0.000000977 0.000000261 18 6 -0.000000027 0.000000990 0.000000414 19 6 0.000000267 0.000000689 0.000000417 20 6 0.000000216 0.000000382 0.000000258 21 6 0.000000017 -0.000000025 -0.000000008 22 6 -0.000000046 -0.000000095 -0.000000058 23 6 -0.000000269 -0.000000170 -0.000000195 24 6 0.000000138 -0.000000179 -0.000000020 25 6 0.000000397 -0.000000240 0.000000063 26 6 0.000000287 -0.000000307 -0.000000009 27 6 0.000000551 -0.000000377 0.000000075 28 6 0.000000946 -0.000000350 0.000000246 29 6 0.000001065 -0.000000278 0.000000335 30 6 0.000000789 -0.000000231 0.000000250 31 6 0.000001209 -0.000000403 0.000000363 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001051 -0.000000311 -0.000000593 34 1 -0.000000757 0.000000692 -0.000000032 35 1 0.000000034 0.000001256 0.000000551 36 1 0.000000311 -0.000000059 0.000000115 37 1 -0.000000436 -0.000000206 -0.000000280 38 1 -0.000000014 -0.000000329 -0.000000142 39 1 0.000000463 -0.000000424 0.000000022 40 1 0.000001357 -0.000000265 0.000000475 41 1 0.000000879 -0.000000169 0.000000309 42 1 0.000000043 -0.000000427 -0.000000166 43 1 -0.000000327 -0.000000578 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000007 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= -4.55D-13 DEPred=-1.61D-12 R= 2.82D-01 Trust test= 2.82D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-9.02816607D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00003 -0.00003 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00003 -0.00003 0.04733 D81 0.05651 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.367844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178114 5.331332 7.730135 2 9 0 -0.352827 7.444786 1.377615 3 9 0 2.907615 10.175719 4.807864 4 8 0 2.678596 5.922072 5.014925 5 1 0 1.729883 5.728160 4.974037 6 7 0 5.251786 6.053665 1.657567 7 7 0 4.960968 8.133039 2.522914 8 7 0 4.759210 7.181688 3.479120 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252192 7.403804 1.456851 12 6 0 4.934368 5.954325 2.939268 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413919 3.174355 17 6 0 0.426766 8.133828 2.247579 18 6 0 0.414293 9.532601 2.229129 19 6 0 1.242968 10.213560 3.107059 20 6 0 2.014226 9.506324 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175591 7.115836 7.593917 23 6 0 1.757075 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080230 6.424618 12.164958 27 6 0 0.738681 6.893830 13.426694 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770157 9.173892 12.576468 30 6 0 1.111148 8.694467 11.319403 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478905 7.860738 0.503267 33 1 0 4.821125 5.044706 3.509832 34 1 0 1.144098 6.332378 3.136369 35 1 0 -0.281982 10.036587 1.560102 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614409 4.611563 9.978875 38 1 0 1.200852 5.356509 12.025052 39 1 0 0.594877 6.199625 14.246730 40 1 0 0.648863 10.238588 12.741199 41 1 0 1.257460 9.383463 10.496451 42 1 0 4.635618 8.596733 4.966886 43 1 0 4.951818 6.938781 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720961 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634525 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398298 24 C 2.575641 8.621214 6.095162 4.931405 4.900138 25 C 4.010474 9.852688 7.098530 6.394726 6.340076 26 C 4.697689 10.929829 8.457951 7.343725 7.253720 27 C 6.079815 12.110956 9.474138 8.687085 8.590034 28 C 6.791823 12.325306 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119335 8.449462 8.401852 30 C 5.033084 10.126405 6.915312 7.063251 7.031748 31 C 8.218717 13.638161 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522701 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129184 38 H 4.404769 10.960964 8.844526 7.186479 7.080595 39 H 6.762144 12.963900 10.500013 9.468112 9.353789 40 H 7.178476 11.744775 8.248861 9.080057 9.046622 41 H 4.991981 9.460690 5.975843 6.636865 6.639389 42 H 4.933327 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631023 12.997686 17 C 5.287344 4.542554 4.603622 6.676109 13.794617 18 C 5.985901 4.766270 5.095838 6.925844 13.779596 19 C 5.956204 4.300385 4.657749 6.205512 12.996912 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311266 10.533178 9.463183 3.728838 4.841880 27 C 12.632748 11.758221 10.733207 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941674 10.131296 4.231623 3.518079 30 C 10.838348 9.618447 8.778775 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103006 7.856581 14.463839 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664341 3.347441 7.724824 38 H 11.152616 10.589534 9.435367 4.086545 5.639627 39 H 13.423678 12.658938 11.586525 5.835936 3.498547 40 H 12.710128 11.288974 10.584219 4.868846 3.501103 41 H 10.255148 8.880136 8.145735 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815362 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533761 10.009442 8.122231 7.327448 8.305870 27 C 12.802695 11.334574 9.360037 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774228 9.609998 7.357414 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898178 6.542053 5.707944 6.866737 38 H 11.501811 9.841139 8.166764 7.374751 8.443100 39 H 13.664613 12.114044 10.239156 9.476275 10.435222 40 H 12.512520 11.523815 9.152567 8.458810 9.015590 41 H 10.079251 9.076875 6.726590 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326478 23 C 6.509806 7.708973 8.311268 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045334 10.084782 10.431861 9.819781 8.784981 27 C 10.274661 11.252000 11.508857 10.852178 9.873015 28 C 10.517025 11.393832 11.480827 10.730039 9.831529 29 C 9.573853 10.386800 10.359669 9.538038 8.681082 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879744 12.709086 12.735152 11.964341 11.117824 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086727 10.193709 10.677946 10.154965 9.078640 39 H 11.153699 12.155206 12.472533 11.858498 10.868306 40 H 9.988836 10.704924 10.538360 9.652473 8.885885 41 H 7.582842 8.384243 8.311545 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139844 9.260534 8.993830 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546148 13.799261 14.025713 13.025317 11.694495 33 H 9.529410 10.882543 11.446185 10.754739 9.384779 34 H 9.029287 10.313602 10.695872 9.865572 8.517194 35 H 11.285607 12.318063 12.237836 11.100071 9.949173 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280085 5.317434 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316917 9.468598 9.579065 8.554569 7.265391 43 H 7.692839 8.944020 9.302261 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913834 0.000000 35 H 13.449738 6.248123 7.400136 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542904 9.258109 8.942273 11.559287 39 H 2.679547 14.679776 11.596378 11.124720 13.283136 40 H 2.681472 13.369759 11.384301 10.380582 11.221595 41 H 4.602936 10.954589 8.963111 7.968236 9.091468 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492019 10.401405 8.889873 43 H 3.311284 6.023460 7.659283 9.766470 9.016690 41 42 43 41 H 0.000000 42 H 6.527402 0.000000 43 H 6.649676 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859846408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000027 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1708 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000108 -0.000000257 2 9 -0.000000660 0.000001295 0.000000274 3 9 0.000000442 0.000000040 0.000000208 4 8 -0.000000657 0.000000078 -0.000000245 5 1 -0.000000700 0.000000339 -0.000000157 6 7 -0.000000997 -0.000000217 -0.000000515 7 7 -0.000000344 -0.000000239 -0.000000267 8 7 -0.000000509 -0.000000297 -0.000000321 9 7 0.000000246 -0.000000140 0.000000054 10 7 0.000001436 -0.000000449 0.000000436 11 6 -0.000000666 -0.000000175 -0.000000381 12 6 -0.000000868 -0.000000280 -0.000000512 13 6 -0.000000243 -0.000000354 -0.000000244 14 6 -0.000000266 0.000000011 -0.000000104 15 6 -0.000000182 0.000000394 0.000000080 16 6 -0.000000479 0.000000690 0.000000079 17 6 -0.000000391 0.000000964 0.000000248 18 6 -0.000000015 0.000000998 0.000000418 19 6 0.000000281 0.000000659 0.000000425 20 6 0.000000152 0.000000382 0.000000224 21 6 0.000000012 -0.000000052 -0.000000009 22 6 -0.000000044 -0.000000055 -0.000000064 23 6 -0.000000278 -0.000000165 -0.000000185 24 6 0.000000111 -0.000000185 -0.000000028 25 6 0.000000407 -0.000000246 0.000000075 26 6 0.000000294 -0.000000312 -0.000000019 27 6 0.000000562 -0.000000371 0.000000086 28 6 0.000000940 -0.000000349 0.000000252 29 6 0.000001048 -0.000000274 0.000000331 30 6 0.000000786 -0.000000230 0.000000247 31 6 0.000001219 -0.000000406 0.000000351 32 1 -0.000000653 -0.000000142 -0.000000346 33 1 -0.000001054 -0.000000305 -0.000000589 34 1 -0.000000755 0.000000697 -0.000000024 35 1 0.000000032 0.000001250 0.000000550 36 1 0.000000313 -0.000000054 0.000000106 37 1 -0.000000432 -0.000000204 -0.000000276 38 1 0.000000000 -0.000000328 -0.000000145 39 1 0.000000468 -0.000000422 0.000000021 40 1 0.000001351 -0.000000269 0.000000473 41 1 0.000000872 -0.000000170 0.000000305 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000572 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 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= 1.64D-11 DEPred=-1.37D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.73435120D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00004 0.00004 -3.09442 D80 0.04733 0.00000 0.00000 0.00004 0.00004 0.04737 D81 0.05648 0.00000 0.00000 0.00005 0.00005 0.05653 D82 -3.08490 0.00000 0.00000 0.00004 0.00004 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.955282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178097 5.331333 7.730132 2 9 0 -0.352819 7.444807 1.377602 3 9 0 2.907625 10.175719 4.807866 4 8 0 2.678581 5.922073 5.014922 5 1 0 1.729867 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657574 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995534 11 6 0 5.252198 7.403792 1.456858 12 6 0 4.934361 5.954314 2.939273 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426774 8.133843 2.247570 18 6 0 0.414309 9.532617 2.229121 19 6 0 1.242985 10.213570 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080280 6.424620 12.164970 27 6 0 0.738734 6.893831 13.426707 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770112 9.173887 12.576460 30 6 0 1.111100 8.694464 11.319394 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860725 0.503275 33 1 0 4.821111 5.044696 3.509836 34 1 0 1.144092 6.332389 3.136361 35 1 0 -0.281960 10.036608 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614391 4.611565 9.978872 38 1 0 1.200942 5.356515 12.025072 39 1 0 0.594970 6.199629 14.246752 40 1 0 0.648780 10.238580 12.741183 41 1 0 1.257374 9.383458 10.496433 42 1 0 4.635619 8.596723 4.966891 43 1 0 4.951808 6.938769 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720976 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562143 5.710925 5.041782 3.065601 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697688 10.929860 8.457949 7.343725 7.253729 27 C 6.079814 12.110986 9.474138 8.687085 8.590041 28 C 6.791822 12.325320 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401847 30 C 5.033084 10.126397 6.915317 7.063251 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522703 5.652895 6.212155 33 H 4.987843 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129185 38 H 4.404767 10.961010 8.844521 7.186478 7.080610 39 H 6.762142 12.963942 10.500011 9.468112 9.353801 40 H 7.178476 11.744758 8.248869 9.080057 9.046613 41 H 4.991981 9.460664 5.975851 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911296 3.607674 5.631028 12.997695 17 C 5.287345 4.542553 4.603621 6.676116 13.794630 18 C 5.985901 4.766269 5.095837 6.925850 13.779611 19 C 5.956205 4.300385 4.657749 6.205517 12.996924 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320426 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533165 9.463168 3.728837 4.841880 27 C 12.632736 11.758209 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856589 14.463856 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898963 7.664337 3.347441 7.724820 38 H 11.152593 10.589511 9.435342 4.086543 5.639627 39 H 13.423660 12.658920 11.586505 5.835936 3.498547 40 H 12.710140 11.288989 10.584233 4.868848 3.501103 41 H 10.255162 8.880154 8.145753 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093478 26 C 11.533748 10.009427 8.122214 7.327446 8.305879 27 C 12.802684 11.334560 9.360022 8.589731 9.505051 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700762 7.966992 8.645798 30 C 10.774235 9.610004 7.357423 6.590910 7.312684 31 C 14.452294 13.192345 10.997143 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501790 9.841114 8.166736 7.374746 8.443113 39 H 13.664596 12.114025 10.239134 9.476272 10.435234 40 H 12.512533 11.523827 9.152582 8.458814 9.015588 41 H 10.079267 9.076890 6.726611 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857963 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045352 10.084807 10.431886 9.819798 8.784990 27 C 10.274678 11.252024 11.508882 10.852196 9.873025 28 C 10.517033 11.393844 11.480840 10.730050 9.831535 29 C 9.573851 10.386797 10.359668 9.538039 8.681084 30 C 8.245316 9.114855 9.155385 8.352700 7.427915 31 C 11.879752 12.709098 12.735166 11.964352 11.117831 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086754 10.193745 10.677980 10.154988 9.078651 39 H 11.153723 12.155240 12.472566 11.858521 10.868318 40 H 9.988827 10.704911 10.538349 9.652468 8.885885 41 H 7.582827 8.384222 8.311525 7.435873 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230803 8.677643 34 H 3.900276 4.641934 6.315943 6.646487 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362184 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025711 13.025324 11.694502 33 H 9.529394 10.882528 11.446179 10.754743 9.384784 34 H 9.029305 10.313619 10.695880 9.865569 8.517189 35 H 11.285637 12.318094 12.237852 11.100069 9.949169 36 H 6.272663 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468581 9.579061 8.554578 7.265403 43 H 7.692813 8.943997 9.302253 8.487191 7.160053 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449755 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071235 10.193287 38 H 4.586665 12.542885 9.258082 8.942301 11.559329 39 H 2.679547 14.679760 11.596357 11.124745 13.283177 40 H 2.681472 13.369773 11.384311 10.380572 11.221582 41 H 4.602936 10.954605 8.963125 7.968219 9.091444 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491988 10.401381 8.889893 43 H 3.311284 6.023452 7.659241 9.766437 9.016709 41 42 43 41 H 0.000000 42 H 6.527429 0.000000 43 H 6.649704 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858576074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000040 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1675. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 1389. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000501 -0.000000089 -0.000000246 2 9 -0.000000667 0.000001284 0.000000263 3 9 0.000000440 0.000000051 0.000000214 4 8 -0.000000643 0.000000088 -0.000000250 5 1 -0.000000719 0.000000326 -0.000000171 6 7 -0.000000997 -0.000000203 -0.000000537 7 7 -0.000000366 -0.000000227 -0.000000244 8 7 -0.000000478 -0.000000284 -0.000000355 9 7 0.000000237 -0.000000124 0.000000050 10 7 0.000001447 -0.000000457 0.000000414 11 6 -0.000000664 -0.000000216 -0.000000355 12 6 -0.000000889 -0.000000266 -0.000000493 13 6 -0.000000252 -0.000000336 -0.000000269 14 6 -0.000000280 0.000000033 -0.000000123 15 6 -0.000000184 0.000000324 0.000000082 16 6 -0.000000450 0.000000681 0.000000115 17 6 -0.000000377 0.000001017 0.000000270 18 6 -0.000000034 0.000000965 0.000000417 19 6 0.000000220 0.000000733 0.000000361 20 6 0.000000210 0.000000340 0.000000259 21 6 0.000000018 -0.000000028 -0.000000007 22 6 -0.000000051 -0.000000110 -0.000000042 23 6 -0.000000267 -0.000000180 -0.000000212 24 6 0.000000142 -0.000000176 -0.000000030 25 6 0.000000396 -0.000000237 0.000000064 26 6 0.000000286 -0.000000312 -0.000000007 27 6 0.000000548 -0.000000384 0.000000074 28 6 0.000000945 -0.000000358 0.000000255 29 6 0.000001070 -0.000000273 0.000000331 30 6 0.000000794 -0.000000228 0.000000236 31 6 0.000001201 -0.000000392 0.000000389 32 1 -0.000000654 -0.000000140 -0.000000341 33 1 -0.000001050 -0.000000320 -0.000000589 34 1 -0.000000758 0.000000698 -0.000000033 35 1 0.000000047 0.000001251 0.000000562 36 1 0.000000310 -0.000000056 0.000000119 37 1 -0.000000435 -0.000000203 -0.000000281 38 1 -0.000000017 -0.000000330 -0.000000143 39 1 0.000000461 -0.000000424 0.000000021 40 1 0.000001358 -0.000000259 0.000000476 41 1 0.000000881 -0.000000170 0.000000311 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000486 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 0.000000011 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= -3.14D-11 DEPred=-2.96D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.57220510D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003279 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 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0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04737 -0.00000 0.00000 -0.00005 -0.00005 0.04732 D81 0.05653 -0.00000 0.00000 -0.00005 -0.00005 0.05648 D82 -3.08486 -0.00000 0.00000 -0.00005 -0.00005 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.015381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960967 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934370 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171941 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414291 9.532598 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080222 6.424617 12.164956 27 6 0 0.738673 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770165 9.173893 12.576470 30 6 0 1.111156 8.694468 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200837 5.356508 12.025049 39 1 0 0.594862 6.199625 14.246727 40 1 0 0.648876 10.238589 12.741201 41 1 0 1.257474 9.383464 10.496454 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929824 8.457951 7.343725 7.253718 27 C 6.079815 12.110951 9.474138 8.687085 8.590032 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449462 8.401853 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960957 8.844526 7.186479 7.080592 39 H 6.762144 12.963893 10.500013 9.468112 9.353787 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460694 5.975841 6.636866 6.639391 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676108 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657750 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874359 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311268 10.533180 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050343 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941672 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152619 10.589537 9.435371 4.086546 5.639627 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710126 11.288971 10.584217 4.868846 3.501103 41 H 10.255145 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533763 10.009444 8.122233 7.327448 8.305868 27 C 12.802697 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501814 9.841143 8.166768 7.374751 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435220 40 H 12.512517 11.523813 9.152564 8.458809 9.015591 41 H 10.079248 9.076872 6.726587 5.981323 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076877 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470779 26 C 9.045331 10.084778 10.431857 9.819778 8.784980 27 C 10.274658 11.251996 11.508853 10.852176 9.873014 28 C 10.517023 11.393830 11.480825 10.730038 9.831527 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114862 9.155390 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086723 10.193703 10.677940 10.154962 9.078638 39 H 11.153695 12.155201 12.472527 11.858494 10.868304 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384246 8.311548 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139843 9.260533 8.993829 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192571 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546150 13.799263 14.025713 13.025316 11.694494 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029284 10.313599 10.695871 9.865573 8.517195 35 H 11.285602 12.318058 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468601 9.579065 8.554567 7.265390 43 H 7.692843 8.944024 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233199 7.071228 10.193277 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679778 11.596382 11.124717 13.283129 40 H 2.681472 13.369757 11.384299 10.380584 11.221598 41 H 4.602936 10.954586 8.963109 7.968239 9.091471 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492024 10.401409 8.889870 43 H 3.311283 6.023461 7.659290 9.766475 9.016686 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860055840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000046 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2606 1774. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000111 -0.000000269 2 9 -0.000000660 0.000001297 0.000000275 3 9 0.000000426 0.000000024 0.000000192 4 8 -0.000000662 0.000000065 -0.000000247 5 1 -0.000000691 0.000000347 -0.000000153 6 7 -0.000001000 -0.000000227 -0.000000498 7 7 -0.000000337 -0.000000234 -0.000000275 8 7 -0.000000515 -0.000000306 -0.000000321 9 7 0.000000247 -0.000000148 0.000000057 10 7 0.000001432 -0.000000446 0.000000445 11 6 -0.000000668 -0.000000155 -0.000000386 12 6 -0.000000864 -0.000000293 -0.000000513 13 6 -0.000000237 -0.000000355 -0.000000238 14 6 -0.000000263 -0.000000006 -0.000000089 15 6 -0.000000177 0.000000438 0.000000081 16 6 -0.000000495 0.000000685 0.000000060 17 6 -0.000000401 0.000000933 0.000000239 18 6 -0.000000008 0.000001013 0.000000413 19 6 0.000000316 0.000000632 0.000000467 20 6 0.000000150 0.000000414 0.000000223 21 6 0.000000009 -0.000000053 -0.000000010 22 6 -0.000000041 -0.000000040 -0.000000075 23 6 -0.000000280 -0.000000153 -0.000000170 24 6 0.000000104 -0.000000189 -0.000000022 25 6 0.000000408 -0.000000251 0.000000077 26 6 0.000000296 -0.000000309 -0.000000025 27 6 0.000000566 -0.000000365 0.000000087 28 6 0.000000939 -0.000000343 0.000000244 29 6 0.000001043 -0.000000279 0.000000333 30 6 0.000000782 -0.000000232 0.000000256 31 6 0.000001226 -0.000000412 0.000000338 32 1 -0.000000652 -0.000000141 -0.000000349 33 1 -0.000001054 -0.000000297 -0.000000592 34 1 -0.000000754 0.000000694 -0.000000022 35 1 0.000000021 0.000001254 0.000000542 36 1 0.000000314 -0.000000055 0.000000103 37 1 -0.000000432 -0.000000205 -0.000000274 38 1 0.000000005 -0.000000328 -0.000000145 39 1 0.000000470 -0.000000422 0.000000023 40 1 0.000001349 -0.000000274 0.000000471 41 1 0.000000870 -0.000000170 0.000000303 42 1 0.000000044 -0.000000427 -0.000000165 43 1 -0.000000327 -0.000000569 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000485 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 0.000000015 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= 1.86D-11 DEPred=-4.02D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.59847858D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004416 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09447 0.00000 0.00000 0.00007 0.00007 -3.09441 D80 0.04732 0.00000 0.00000 0.00007 0.00007 0.04739 D81 0.05648 0.00000 0.00000 0.00007 0.00007 0.05655 D82 -3.08491 0.00000 0.00000 0.00007 0.00007 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-7.268401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178091 5.331333 7.730130 2 9 0 -0.352816 7.444815 1.377597 3 9 0 2.907629 10.175719 4.807867 4 8 0 2.678575 5.922073 5.014921 5 1 0 1.729861 5.728169 4.974032 6 7 0 5.251783 6.053648 1.657576 7 7 0 4.960977 8.133023 2.522922 8 7 0 4.759207 7.181674 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058481 9.158442 15.995537 11 6 0 5.252201 7.403786 1.456860 12 6 0 4.934359 5.954310 2.939275 13 6 0 4.383977 7.547938 4.830526 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980876 8.110986 4.082101 16 6 0 1.171941 7.413934 3.174346 17 6 0 0.426777 8.133850 2.247566 18 6 0 0.414316 9.532623 2.229118 19 6 0 1.242992 10.213575 3.107053 20 6 0 2.014239 9.506332 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115838 7.593914 23 6 0 1.757058 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080300 6.424621 12.164974 27 6 0 0.738755 6.893831 13.426712 28 6 0 0.581029 8.273687 13.639512 29 6 0 0.770093 9.173885 12.576457 30 6 0 1.111081 8.694462 11.319390 31 6 0 0.228231 8.761941 14.939587 32 1 0 5.478923 7.860720 0.503278 33 1 0 4.821105 5.044691 3.509838 34 1 0 1.144090 6.332393 3.136358 35 1 0 -0.281951 10.036616 1.560087 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614384 4.611566 9.978871 38 1 0 1.200979 5.356518 12.025080 39 1 0 0.595007 6.199630 14.246761 40 1 0 0.648747 10.238576 12.741177 41 1 0 1.257339 9.383455 10.496426 42 1 0 4.635619 8.596719 4.966893 43 1 0 4.951804 6.938764 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535207 5.479215 3.689148 4.038281 4.715016 8 N 5.306312 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720981 11.618804 11.770279 11.680690 11 C 7.286915 5.605728 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109280 2.356723 3.648076 2.807724 2.528230 17 C 6.401540 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381706 3.644191 5.091526 4.872277 19 C 6.788486 3.633683 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852705 7.098532 6.394725 6.340078 26 C 4.697687 10.929872 8.457948 7.343725 7.253732 27 C 6.079813 12.110998 9.474138 8.687084 8.590044 28 C 6.791822 12.325325 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401844 30 C 5.033084 10.126394 6.915319 7.063250 7.031739 31 C 8.218716 13.638181 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987840 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267097 7.705294 5.243160 5.129186 38 H 4.404767 10.961028 8.844519 7.186478 7.080616 39 H 6.762142 12.963958 10.500010 9.468112 9.353805 40 H 7.178476 11.744751 8.248873 9.080057 9.046609 41 H 4.991981 9.460653 5.975855 6.636865 6.639370 42 H 4.933322 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123803 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997699 17 C 5.287345 4.542553 4.603621 6.676118 13.794635 18 C 5.985901 4.766269 5.095837 6.925853 13.779617 19 C 5.956205 4.300385 4.657749 6.205519 12.996929 20 C 5.277268 3.567314 3.633363 5.090814 12.186712 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769889 5.874358 4.859110 1.345923 8.930314 23 C 8.482183 8.004701 6.821093 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445863 5.401555 26 C 11.311247 10.533160 9.463162 3.728836 4.841880 27 C 12.632731 11.758205 10.733188 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596655 29 C 12.208333 10.941684 10.131306 4.231625 3.518079 30 C 10.838356 9.618459 8.778786 2.843845 4.842468 31 C 14.456235 13.302931 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374659 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856592 14.463864 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664335 3.347441 7.724819 38 H 11.152584 10.589502 9.435332 4.086542 5.639627 39 H 13.423652 12.658913 11.586497 5.835935 3.498547 40 H 12.710145 11.288995 10.584239 4.868849 3.501103 41 H 10.255168 8.880162 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300146 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856050 7.184078 5.630648 4.760317 5.902265 24 C 9.063239 7.617456 5.678452 4.816679 5.815368 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533743 10.009420 8.122207 7.327445 8.305883 27 C 12.802679 11.334555 9.360016 8.589730 9.505055 28 C 13.076451 11.782448 9.622232 8.875556 9.660753 29 C 12.118910 10.980986 8.700764 7.966993 8.645798 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452293 13.192343 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677544 7.898171 6.542047 5.707943 6.866742 38 H 11.501781 9.841104 8.166725 7.374744 8.443118 39 H 13.664589 12.114016 10.239126 9.476271 10.435239 40 H 12.512539 11.523832 9.152588 8.458816 9.015587 41 H 10.079274 9.076896 6.726619 5.981330 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541887 5.716475 6.141981 5.531511 4.326481 23 C 6.509815 7.708984 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354259 25 C 7.921769 8.925000 9.178735 8.497326 7.470787 26 C 9.045360 10.084817 10.431896 9.819805 8.784994 27 C 10.274686 11.252034 11.508892 10.852203 9.873029 28 C 10.517037 11.393848 11.480846 10.730054 9.831538 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427916 31 C 11.879756 12.709103 12.735172 11.964357 11.117834 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372285 8.578459 9.258274 8.873687 7.743910 38 H 9.086765 10.193759 10.677994 10.154997 9.078656 39 H 11.153733 12.155253 12.472579 11.858530 10.868323 40 H 9.988823 10.704906 10.538345 9.652466 8.885885 41 H 7.582820 8.384213 8.311517 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900329 10.063744 11.410328 33 H 4.675925 5.288491 6.624125 7.230801 8.677640 34 H 3.900276 4.641935 6.315945 6.646489 8.020033 35 H 6.056509 7.139851 9.260547 8.993844 10.036167 36 H 1.084034 2.088688 4.473856 3.880322 4.940240 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106367 5.912716 7.107873 43 H 2.760518 3.459557 5.192557 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025711 13.025327 11.694505 33 H 9.529387 10.882522 11.446176 10.754744 9.384786 34 H 9.029312 10.313626 10.695883 9.865567 8.517187 35 H 11.285649 12.318106 12.237858 11.100069 9.949167 36 H 6.272662 7.347522 7.338258 6.241008 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316891 9.468575 9.579059 8.554582 7.265407 43 H 7.692802 8.943988 9.302250 8.487195 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866685 4.171588 0.000000 34 H 12.085434 5.297138 3.913835 0.000000 35 H 13.449762 6.248122 7.400137 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524222 5.861568 37 H 6.614812 10.736784 7.233190 7.071238 10.193291 38 H 4.586666 12.542876 9.258071 8.942312 11.559346 39 H 2.679547 14.679754 11.596348 11.124755 13.283193 40 H 2.681472 13.369779 11.384315 10.380567 11.221576 41 H 4.602936 10.954611 8.963131 7.968212 9.091435 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678927 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491976 10.401371 8.889901 43 H 3.311284 6.023449 7.659225 9.766424 9.016717 41 42 43 41 H 0.000000 42 H 6.527439 0.000000 43 H 6.649715 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858094385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000062 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2867 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2867 1381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000495 -0.000000084 -0.000000268 2 9 -0.000000668 0.000001285 0.000000261 3 9 0.000000398 0.000000019 0.000000180 4 8 -0.000000645 0.000000087 -0.000000253 5 1 -0.000000717 0.000000326 -0.000000173 6 7 -0.000000996 -0.000000216 -0.000000542 7 7 -0.000000371 -0.000000219 -0.000000243 8 7 -0.000000467 -0.000000290 -0.000000364 9 7 0.000000238 -0.000000105 0.000000034 10 7 0.000001442 -0.000000448 0.000000439 11 6 -0.000000664 -0.000000213 -0.000000344 12 6 -0.000000896 -0.000000260 -0.000000488 13 6 -0.000000252 -0.000000326 -0.000000267 14 6 -0.000000285 0.000000024 -0.000000112 15 6 -0.000000198 0.000000365 0.000000066 16 6 -0.000000443 0.000000676 0.000000125 17 6 -0.000000375 0.000001011 0.000000273 18 6 -0.000000030 0.000000987 0.000000428 19 6 0.000000234 0.000000683 0.000000377 20 6 0.000000247 0.000000375 0.000000279 21 6 0.000000020 -0.000000012 -0.000000004 22 6 -0.000000048 -0.000000120 -0.000000054 23 6 -0.000000269 -0.000000197 -0.000000209 24 6 0.000000146 -0.000000170 -0.000000013 25 6 0.000000395 -0.000000232 0.000000058 26 6 0.000000281 -0.000000317 0.000000022 27 6 0.000000541 -0.000000335 0.000000085 28 6 0.000000940 -0.000000341 0.000000280 29 6 0.000001063 -0.000000306 0.000000374 30 6 0.000000786 -0.000000208 0.000000254 31 6 0.000001227 -0.000000433 0.000000283 32 1 -0.000000654 -0.000000141 -0.000000341 33 1 -0.000001049 -0.000000319 -0.000000593 34 1 -0.000000759 0.000000694 -0.000000036 35 1 0.000000045 0.000001254 0.000000558 36 1 0.000000309 -0.000000065 0.000000121 37 1 -0.000000437 -0.000000218 -0.000000273 38 1 -0.000000018 -0.000000337 -0.000000145 39 1 0.000000465 -0.000000424 0.000000010 40 1 0.000001361 -0.000000268 0.000000468 41 1 0.000000882 -0.000000170 0.000000305 42 1 0.000000044 -0.000000429 -0.000000167 43 1 -0.000000328 -0.000000581 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000013 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= 2.55D-11 DEPred=-7.27D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.69743701D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00005 -0.00005 -3.09445 D80 0.04739 -0.00000 0.00000 -0.00005 -0.00005 0.04734 D81 0.05655 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.683003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352825 7.444792 1.377612 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678592 5.922072 5.014924 5 1 0 1.729878 5.728162 4.974036 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960969 8.133035 2.522915 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058493 9.158447 15.995530 11 6 0 5.252193 7.403799 1.456853 12 6 0 4.934366 5.954322 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413922 3.174354 17 6 0 0.426768 8.133832 2.247577 18 6 0 0.414298 9.532605 2.229127 19 6 0 1.242973 10.213563 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080245 6.424618 12.164961 27 6 0 0.738697 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770144 9.173891 12.576466 30 6 0 1.111134 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860734 0.503269 33 1 0 4.821121 5.044703 3.509834 34 1 0 1.144096 6.332381 3.136367 35 1 0 -0.281975 10.036593 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614404 4.611564 9.978874 38 1 0 1.200879 5.356511 12.025058 39 1 0 0.594904 6.199626 14.246737 40 1 0 0.648838 10.238585 12.741194 41 1 0 1.257434 9.383461 10.496446 42 1 0 4.635618 8.596731 4.966887 43 1 0 4.951816 6.938778 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232076 4.848579 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720964 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718893 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098531 6.394726 6.340077 26 C 4.697688 10.929838 8.457950 7.343725 7.253723 27 C 6.079814 12.110964 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960978 8.844524 7.186479 7.080599 39 H 6.762143 12.963912 10.500013 9.468112 9.353792 40 H 7.178476 11.744770 8.248864 9.080057 9.046619 41 H 4.991981 9.460682 5.975845 6.636865 6.639385 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997688 17 C 5.287344 4.542554 4.603622 6.676111 13.794620 18 C 5.985901 4.766270 5.095838 6.925846 13.779600 19 C 5.956205 4.300385 4.657749 6.205514 12.996915 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311262 10.533175 9.463179 3.728837 4.841880 27 C 12.632744 11.758218 10.733204 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941676 10.131298 4.231624 3.518079 30 C 10.838349 9.618450 8.778777 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856583 14.463843 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152609 10.589527 9.435360 4.086545 5.639627 39 H 13.423672 12.658933 11.586519 5.835936 3.498547 40 H 12.710132 11.288978 10.584223 4.868847 3.501103 41 H 10.255152 8.880142 8.145740 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533757 10.009437 8.122226 7.327447 8.305873 27 C 12.802692 11.334570 9.360033 8.589732 9.505044 28 C 13.076454 11.782453 9.622237 8.875555 9.660747 29 C 12.118902 10.980981 8.700757 7.966990 8.645798 30 C 10.774230 9.609999 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501805 9.841131 8.166756 7.374749 8.443104 39 H 13.664608 12.114038 10.239150 9.476274 10.435225 40 H 12.512524 11.523818 9.152571 8.458811 9.015589 41 H 10.079256 9.076879 6.726596 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178723 8.497317 7.470782 26 C 9.045339 10.084789 10.431868 9.819786 8.784984 27 C 10.274666 11.252006 11.508864 10.852184 9.873018 28 C 10.517027 11.393835 11.480831 10.730042 9.831530 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086735 10.193719 10.677956 10.154972 9.078643 39 H 11.153706 12.155215 12.472542 11.858504 10.868310 40 H 9.988833 10.704920 10.538357 9.652471 8.885885 41 H 7.582837 8.384236 8.311539 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494866 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641931 6.315939 6.646482 8.020025 35 H 6.056508 7.139846 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799258 14.025713 13.025319 11.694497 33 H 9.529405 10.882538 11.446183 10.754739 9.384780 34 H 9.029292 10.313607 10.695874 9.865571 8.517193 35 H 11.285615 12.318072 12.237840 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280084 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316912 9.468594 9.579064 8.554572 7.265395 43 H 7.692831 8.944014 9.302258 8.487186 7.160045 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449743 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542899 9.258100 8.942281 11.559299 39 H 2.679547 14.679771 11.596372 11.124727 13.283148 40 H 2.681472 13.369763 11.384303 10.380579 11.221591 41 H 4.602936 10.954594 8.963115 7.968231 9.091460 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492011 10.401398 8.889879 43 H 3.311284 6.023458 7.659271 9.766460 9.016695 41 42 43 41 H 0.000000 42 H 6.527411 0.000000 43 H 6.649684 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859680944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2610 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2847 1251. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000103 -0.000000257 2 9 -0.000000659 0.000001296 0.000000276 3 9 0.000000483 0.000000071 0.000000243 4 8 -0.000000658 0.000000084 -0.000000242 5 1 -0.000000701 0.000000335 -0.000000155 6 7 -0.000000996 -0.000000210 -0.000000522 7 7 -0.000000342 -0.000000258 -0.000000257 8 7 -0.000000513 -0.000000286 -0.000000322 9 7 0.000000252 -0.000000131 0.000000040 10 7 0.000001435 -0.000000449 0.000000439 11 6 -0.000000666 -0.000000171 -0.000000391 12 6 -0.000000867 -0.000000274 -0.000000502 13 6 -0.000000244 -0.000000367 -0.000000252 14 6 -0.000000262 0.000000035 -0.000000113 15 6 -0.000000183 0.000000350 0.000000079 16 6 -0.000000477 0.000000704 0.000000079 17 6 -0.000000381 0.000000991 0.000000255 18 6 -0.000000006 0.000000998 0.000000423 19 6 0.000000255 0.000000645 0.000000395 20 6 0.000000109 0.000000359 0.000000200 21 6 0.000000012 -0.000000064 -0.000000018 22 6 -0.000000047 -0.000000058 -0.000000055 23 6 -0.000000277 -0.000000175 -0.000000185 24 6 0.000000104 -0.000000188 -0.000000028 25 6 0.000000407 -0.000000245 0.000000081 26 6 0.000000292 -0.000000323 -0.000000010 27 6 0.000000561 -0.000000352 0.000000092 28 6 0.000000934 -0.000000349 0.000000273 29 6 0.000001044 -0.000000283 0.000000343 30 6 0.000000788 -0.000000218 0.000000240 31 6 0.000001228 -0.000000414 0.000000327 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001054 -0.000000308 -0.000000587 34 1 -0.000000755 0.000000704 -0.000000021 35 1 0.000000038 0.000001243 0.000000560 36 1 0.000000314 -0.000000050 0.000000106 37 1 -0.000000432 -0.000000205 -0.000000271 38 1 0.000000003 -0.000000330 -0.000000150 39 1 0.000000469 -0.000000423 0.000000015 40 1 0.000001352 -0.000000269 0.000000469 41 1 0.000000873 -0.000000172 0.000000303 42 1 0.000000046 -0.000000429 -0.000000163 43 1 -0.000000324 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000010 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= -3.77D-11 DEPred=-3.68D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.97565358D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002867 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00004 0.00004 -3.09441 D80 0.04734 0.00000 0.00000 0.00004 0.00004 0.04739 D81 0.05650 0.00000 0.00000 0.00005 0.00005 0.05654 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.077875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331333 7.730131 2 9 0 -0.352817 7.444813 1.377599 3 9 0 2.907628 10.175719 4.807867 4 8 0 2.678577 5.922073 5.014922 5 1 0 1.729863 5.728168 4.974032 6 7 0 5.251783 6.053649 1.657575 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181675 3.479126 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252200 7.403788 1.456859 12 6 0 4.934359 5.954311 2.939274 13 6 0 4.383978 7.547939 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413933 3.174347 17 6 0 0.426776 8.133848 2.247567 18 6 0 0.414314 9.532622 2.229119 19 6 0 1.242990 10.213574 3.107053 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080295 6.424621 12.164973 27 6 0 0.738750 6.893831 13.426711 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770097 9.173886 12.576458 30 6 0 1.111085 8.694463 11.319391 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478921 7.860721 0.503277 33 1 0 4.821106 5.044692 3.509838 34 1 0 1.144091 6.332392 3.136359 35 1 0 -0.281953 10.036614 1.560088 36 1 0 2.512606 8.915723 6.589206 37 1 0 1.614386 4.611565 9.978871 38 1 0 1.200971 5.356517 12.025078 39 1 0 0.594998 6.199630 14.246759 40 1 0 0.648755 10.238577 12.741178 41 1 0 1.257347 9.383456 10.496427 42 1 0 4.635619 8.596720 4.966892 43 1 0 4.951805 6.938765 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274543 10 N 9.379017 14.720980 11.618804 11.770279 11.680690 11 C 7.286915 5.605727 4.940635 4.634525 5.252148 12 C 5.562141 5.710925 5.041782 3.065600 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490225 6.637304 4.468328 4.398301 24 C 2.575641 8.621226 6.095162 4.931405 4.900140 25 C 4.010474 9.852703 7.098532 6.394725 6.340078 26 C 4.697687 10.929869 8.457948 7.343725 7.253732 27 C 6.079813 12.110995 9.474138 8.687085 8.590044 28 C 6.791822 12.325324 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401845 30 C 5.033084 10.126394 6.915318 7.063250 7.031740 31 C 8.218716 13.638179 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267096 7.705294 5.243160 5.129186 38 H 4.404767 10.961024 8.844519 7.186478 7.080614 39 H 6.762142 12.963954 10.500010 9.468112 9.353804 40 H 7.178476 11.744752 8.248872 9.080057 9.046610 41 H 4.991981 9.460655 5.975854 6.636865 6.639371 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676117 13.794633 18 C 5.985901 4.766269 5.095837 6.925852 13.779615 19 C 5.956205 4.300385 4.657749 6.205518 12.996927 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445864 5.401555 26 C 11.311249 10.533161 9.463163 3.728837 4.841880 27 C 12.632732 11.758206 10.733190 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208332 10.941684 10.131305 4.231625 3.518079 30 C 10.838356 9.618458 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103005 7.856591 14.463861 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898962 7.664336 3.347441 7.724819 38 H 11.152586 10.589504 9.435335 4.086542 5.639627 39 H 13.423654 12.658915 11.586499 5.835935 3.498547 40 H 12.710144 11.288993 10.584237 4.868849 3.501102 41 H 10.255167 8.880160 8.145758 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533744 10.009422 8.122209 7.327445 8.305882 27 C 12.802680 11.334556 9.360018 8.589730 9.505054 28 C 13.076452 11.782448 9.622233 8.875556 9.660752 29 C 12.118909 10.980986 8.700764 7.966992 8.645798 30 C 10.774238 9.610006 7.357425 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501783 9.841107 8.166728 7.374744 8.443117 39 H 13.664591 12.114018 10.239128 9.476272 10.435238 40 H 12.512537 11.523831 9.152587 8.458815 9.015587 41 H 10.079272 9.076895 6.726617 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311278 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457415 6.354259 25 C 7.921768 8.924999 9.178734 8.497325 7.470787 26 C 9.045358 10.084814 10.431893 9.819804 8.784993 27 C 10.274684 11.252032 11.508889 10.852201 9.873028 28 C 10.517036 11.393847 11.480844 10.730053 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681084 30 C 8.245314 9.114853 9.155383 8.352699 7.427915 31 C 11.879755 12.709101 12.735170 11.964356 11.117833 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086762 10.193756 10.677991 10.154995 9.078655 39 H 11.153731 12.155250 12.472576 11.858527 10.868322 40 H 9.988824 10.704907 10.538346 9.652466 8.885885 41 H 7.582821 8.384215 8.311519 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675926 5.288492 6.624126 7.230802 8.677641 34 H 3.900276 4.641934 6.315945 6.646488 8.020032 35 H 6.056509 7.139850 9.260546 8.993843 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107873 43 H 2.760518 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546133 13.799248 14.025711 13.025326 11.694505 33 H 9.529388 10.882523 11.446177 10.754744 9.384785 34 H 9.029311 10.313625 10.695882 9.865568 8.517187 35 H 11.285646 12.318103 12.237856 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316893 9.468577 9.579060 8.554581 7.265406 43 H 7.692805 8.943990 9.302251 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297137 3.913835 0.000000 35 H 13.449760 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071237 10.193290 38 H 4.586665 12.542878 9.258074 8.942309 11.559342 39 H 2.679547 14.679756 11.596350 11.124752 13.283189 40 H 2.681472 13.369777 11.384314 10.380568 11.221577 41 H 4.602936 10.954610 8.963129 7.968213 9.091437 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491979 10.401374 8.889899 43 H 3.311284 6.023450 7.659229 9.766427 9.016715 41 42 43 41 H 0.000000 42 H 6.527437 0.000000 43 H 6.649713 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858340152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2527 1737. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000082 -0.000000259 2 9 -0.000000668 0.000001282 0.000000261 3 9 0.000000445 0.000000055 0.000000218 4 8 -0.000000643 0.000000086 -0.000000251 5 1 -0.000000719 0.000000326 -0.000000171 6 7 -0.000000995 -0.000000204 -0.000000543 7 7 -0.000000369 -0.000000233 -0.000000234 8 7 -0.000000475 -0.000000278 -0.000000365 9 7 0.000000237 -0.000000112 0.000000042 10 7 0.000001445 -0.000000455 0.000000419 11 6 -0.000000664 -0.000000216 -0.000000356 12 6 -0.000000892 -0.000000264 -0.000000482 13 6 -0.000000251 -0.000000335 -0.000000275 14 6 -0.000000280 0.000000035 -0.000000122 15 6 -0.000000186 0.000000327 0.000000081 16 6 -0.000000452 0.000000679 0.000000113 17 6 -0.000000373 0.000001026 0.000000274 18 6 -0.000000026 0.000000982 0.000000424 19 6 0.000000218 0.000000692 0.000000361 20 6 0.000000198 0.000000353 0.000000247 21 6 0.000000020 -0.000000025 -0.000000016 22 6 -0.000000052 -0.000000121 -0.000000039 23 6 -0.000000266 -0.000000187 -0.000000206 24 6 0.000000143 -0.000000181 -0.000000022 25 6 0.000000395 -0.000000234 0.000000063 26 6 0.000000281 -0.000000318 0.000000004 27 6 0.000000544 -0.000000365 0.000000076 28 6 0.000000943 -0.000000355 0.000000265 29 6 0.000001070 -0.000000285 0.000000346 30 6 0.000000795 -0.000000220 0.000000239 31 6 0.000001209 -0.000000403 0.000000361 32 1 -0.000000655 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000320 -0.000000591 34 1 -0.000000759 0.000000698 -0.000000033 35 1 0.000000047 0.000001249 0.000000564 36 1 0.000000310 -0.000000055 0.000000120 37 1 -0.000000437 -0.000000207 -0.000000278 38 1 -0.000000018 -0.000000331 -0.000000146 39 1 0.000000461 -0.000000426 0.000000017 40 1 0.000001361 -0.000000260 0.000000474 41 1 0.000000883 -0.000000171 0.000000309 42 1 0.000000045 -0.000000427 -0.000000164 43 1 -0.000000325 -0.000000581 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000486 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 0.000000013 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= 1.77D-11 DEPred=-3.08D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.02967770D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004276 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00007 -0.00007 -3.09448 D80 0.04739 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05654 -0.00000 0.00000 -0.00007 -0.00007 0.05647 D82 -3.08484 -0.00000 0.00000 -0.00007 -0.00007 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.794041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178117 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377618 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678599 5.922072 5.014925 5 1 0 1.729886 5.728159 4.974037 6 7 0 5.251786 6.053668 1.657566 7 7 0 4.960966 8.133041 2.522913 8 7 0 4.759210 7.181691 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252190 7.403806 1.456849 12 6 0 4.934370 5.954327 2.939266 13 6 0 4.383985 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171941 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414290 9.532597 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080220 6.424617 12.164956 27 6 0 0.738670 6.893829 13.426691 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770166 9.173893 12.576470 30 6 0 1.111158 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478903 7.860741 0.503265 33 1 0 4.821128 5.044708 3.509831 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281986 10.036583 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614413 4.611563 9.978875 38 1 0 1.200833 5.356508 12.025049 39 1 0 0.594858 6.199625 14.246726 40 1 0 0.648879 10.238589 12.741202 41 1 0 1.257478 9.383464 10.496454 42 1 0 4.635618 8.596736 4.966885 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715013 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929823 8.457951 7.343725 7.253718 27 C 6.079815 12.110949 9.474138 8.687085 8.590032 28 C 6.791824 12.325303 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119333 8.449462 8.401853 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638158 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212152 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705295 5.243160 5.129183 38 H 4.404769 10.960955 8.844527 7.186479 7.080592 39 H 6.762144 12.963891 10.500013 9.468113 9.353786 40 H 7.178477 11.744778 8.248859 9.080057 9.046624 41 H 4.991981 9.460695 5.975841 6.636865 6.639391 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794614 18 C 5.985901 4.766270 5.095838 6.925842 13.779593 19 C 5.956204 4.300385 4.657749 6.205511 12.996909 20 C 5.277266 3.567313 3.633363 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311269 10.533181 9.463187 3.728838 4.841880 27 C 12.632751 11.758223 10.733210 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856579 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664343 3.347441 7.724825 38 H 11.152621 10.589539 9.435373 4.086546 5.639626 39 H 13.423682 12.658942 11.586529 5.835937 3.498547 40 H 12.710126 11.288971 10.584216 4.868846 3.501103 41 H 10.255145 8.880133 8.145731 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999574 6.188548 7.093472 26 C 11.533763 10.009445 8.122234 7.327448 8.305868 27 C 12.802697 11.334577 9.360040 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645797 30 C 10.774227 9.609997 7.357412 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898179 6.542054 5.707944 6.866737 38 H 11.501816 9.841144 8.166769 7.374752 8.443097 39 H 13.664616 12.114049 10.239160 9.476275 10.435219 40 H 12.512517 11.523813 9.152564 8.458809 9.015590 41 H 10.079248 9.076872 6.726586 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703784 8.076877 7.457406 6.354253 25 C 7.921756 8.924983 9.178718 8.497313 7.470779 26 C 9.045330 10.084776 10.431856 9.819778 8.784979 27 C 10.274657 11.251994 11.508852 10.852175 9.873013 28 C 10.517023 11.393829 11.480824 10.730037 9.831527 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709083 12.735149 11.964338 11.117822 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086722 10.193701 10.677938 10.154961 9.078638 39 H 11.153694 12.155199 12.472525 11.858493 10.868304 40 H 9.988838 10.704926 10.538362 9.652473 8.885885 41 H 7.582845 8.384247 8.311548 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288495 6.624135 7.230810 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930414 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546151 13.799263 14.025713 13.025315 11.694493 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029283 10.313598 10.695871 9.865573 8.517195 35 H 11.285600 12.318057 12.237832 11.100071 9.949174 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468602 9.579066 8.554567 7.265389 43 H 7.692844 8.944025 9.302262 8.487182 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085421 5.297137 3.913834 0.000000 35 H 13.449734 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193276 38 H 4.586665 12.542909 9.258114 8.942267 11.559278 39 H 2.679547 14.679779 11.596383 11.124715 13.283127 40 H 2.681472 13.369756 11.384299 10.380584 11.221598 41 H 4.602936 10.954586 8.963108 7.968239 9.091472 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492026 10.401410 8.889869 43 H 3.311283 6.023462 7.659292 9.766477 9.016686 41 42 43 41 H 0.000000 42 H 6.527397 0.000000 43 H 6.649671 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860228557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000060 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2335 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2527 1737. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000504 -0.000000109 -0.000000246 2 9 -0.000000659 0.000001295 0.000000277 3 9 0.000000490 0.000000074 0.000000247 4 8 -0.000000657 0.000000078 -0.000000242 5 1 -0.000000700 0.000000339 -0.000000153 6 7 -0.000000997 -0.000000207 -0.000000514 7 7 -0.000000337 -0.000000256 -0.000000262 8 7 -0.000000523 -0.000000286 -0.000000314 9 7 0.000000247 -0.000000149 0.000000061 10 7 0.000001437 -0.000000454 0.000000421 11 6 -0.000000666 -0.000000170 -0.000000397 12 6 -0.000000860 -0.000000284 -0.000000511 13 6 -0.000000240 -0.000000366 -0.000000247 14 6 -0.000000259 0.000000021 -0.000000112 15 6 -0.000000170 0.000000363 0.000000095 16 6 -0.000000489 0.000000697 0.000000064 17 6 -0.000000390 0.000000971 0.000000245 18 6 -0.000000009 0.000000997 0.000000415 19 6 0.000000274 0.000000663 0.000000417 20 6 0.000000093 0.000000361 0.000000186 21 6 0.000000011 -0.000000070 -0.000000019 22 6 -0.000000047 -0.000000047 -0.000000053 23 6 -0.000000276 -0.000000154 -0.000000181 24 6 0.000000102 -0.000000196 -0.000000038 25 6 0.000000409 -0.000000250 0.000000082 26 6 0.000000295 -0.000000314 -0.000000037 27 6 0.000000567 -0.000000395 0.000000081 28 6 0.000000941 -0.000000361 0.000000239 29 6 0.000001051 -0.000000254 0.000000306 30 6 0.000000793 -0.000000241 0.000000234 31 6 0.000001208 -0.000000382 0.000000413 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001056 -0.000000303 -0.000000587 34 1 -0.000000754 0.000000701 -0.000000019 35 1 0.000000032 0.000001245 0.000000555 36 1 0.000000315 -0.000000045 0.000000102 37 1 -0.000000430 -0.000000193 -0.000000280 38 1 0.000000003 -0.000000323 -0.000000145 39 1 0.000000465 -0.000000422 0.000000026 40 1 0.000001350 -0.000000263 0.000000477 41 1 0.000000872 -0.000000171 0.000000308 42 1 0.000000045 -0.000000427 -0.000000163 43 1 -0.000000323 -0.000000570 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 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= -8.64D-12 DEPred=-6.79D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.02878205D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00004 0.00004 -3.09444 D80 0.04732 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05647 0.00000 0.00000 0.00004 0.00004 0.05652 D82 -3.08491 0.00000 0.00000 0.00004 0.00004 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.576508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444801 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729871 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657572 7 7 0 4.960972 8.133031 2.522919 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252196 7.403795 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174350 17 6 0 0.426772 8.133839 2.247572 18 6 0 0.414305 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080266 6.424620 12.164966 27 6 0 0.738719 6.893831 13.426703 28 6 0 0.581026 8.273689 13.639510 29 6 0 0.770125 9.173889 12.576463 30 6 0 1.111114 8.694465 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503273 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281966 10.036602 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200917 5.356513 12.025066 39 1 0 0.594944 6.199628 14.246746 40 1 0 0.648804 10.238582 12.741188 41 1 0 1.257398 9.383459 10.496438 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848582 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618801 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929852 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080605 39 H 6.762143 12.963930 10.500011 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460671 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779607 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463172 3.728837 4.841880 27 C 12.632740 11.758212 10.733198 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152600 10.589518 9.435349 4.086544 5.639627 39 H 13.423665 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009431 8.122219 7.327446 8.305877 27 C 12.802687 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841121 8.166744 7.374747 8.443109 39 H 13.664601 12.114030 10.239140 9.476273 10.435231 40 H 12.512529 11.523824 9.152578 8.458813 9.015588 41 H 10.079262 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457411 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045347 10.084800 10.431879 9.819793 8.784988 27 C 10.274674 11.252017 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480837 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086747 10.193735 10.677971 10.154982 9.078648 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988830 10.704915 10.538352 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075448 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260541 8.993837 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313615 10.695878 9.865570 8.517191 35 H 11.285628 12.318085 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692820 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913835 0.000000 35 H 13.449751 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193285 38 H 4.586665 12.542890 9.258090 8.942293 11.559317 39 H 2.679547 14.679765 11.596363 11.124738 13.283165 40 H 2.681472 13.369769 11.384308 10.380575 11.221585 41 H 4.602936 10.954600 8.963121 7.968224 9.091451 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401387 8.889887 43 H 3.311284 6.023454 7.659253 9.766446 9.016704 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858854236 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000037 0.000021 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3398 2722. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2513 1756. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000091 -0.000000265 2 9 -0.000000668 0.000001284 0.000000260 3 9 0.000000404 0.000000019 0.000000181 4 8 -0.000000647 0.000000077 -0.000000254 5 1 -0.000000711 0.000000334 -0.000000169 6 7 -0.000000998 -0.000000215 -0.000000523 7 7 -0.000000363 -0.000000212 -0.000000253 8 7 -0.000000479 -0.000000296 -0.000000359 9 7 0.000000235 -0.000000128 0.000000054 10 7 0.000001442 -0.000000451 0.000000426 11 6 -0.000000666 -0.000000204 -0.000000353 12 6 -0.000000887 -0.000000280 -0.000000495 13 6 -0.000000248 -0.000000327 -0.000000257 14 6 -0.000000281 0.000000004 -0.000000103 15 6 -0.000000183 0.000000394 0.000000079 16 6 -0.000000461 0.000000670 0.000000104 17 6 -0.000000387 0.000000977 0.000000263 18 6 -0.000000030 0.000000990 0.000000414 19 6 0.000000267 0.000000692 0.000000417 20 6 0.000000225 0.000000383 0.000000263 21 6 0.000000018 -0.000000021 -0.000000006 22 6 -0.000000046 -0.000000099 -0.000000058 23 6 -0.000000268 -0.000000172 -0.000000197 24 6 0.000000141 -0.000000178 -0.000000019 25 6 0.000000396 -0.000000238 0.000000061 26 6 0.000000285 -0.000000306 -0.000000007 27 6 0.000000549 -0.000000375 0.000000075 28 6 0.000000946 -0.000000350 0.000000246 29 6 0.000001067 -0.000000280 0.000000338 30 6 0.000000789 -0.000000230 0.000000251 31 6 0.000001209 -0.000000404 0.000000360 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000312 -0.000000593 34 1 -0.000000757 0.000000691 -0.000000033 35 1 0.000000034 0.000001257 0.000000550 36 1 0.000000311 -0.000000061 0.000000116 37 1 -0.000000437 -0.000000207 -0.000000280 38 1 -0.000000015 -0.000000329 -0.000000141 39 1 0.000000462 -0.000000424 0.000000022 40 1 0.000001358 -0.000000266 0.000000475 41 1 0.000000880 -0.000000169 0.000000309 42 1 0.000000043 -0.000000427 -0.000000167 43 1 -0.000000327 -0.000000579 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000008 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 DE= 3.00D-11 DEPred=-2.58D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.45458482D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00004 -0.00004 0.04733 D81 0.05652 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.254322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444783 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960967 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325246 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413917 3.174356 17 6 0 0.426764 8.133825 2.247580 18 6 0 0.414291 9.532598 2.229131 19 6 0 1.242966 10.213558 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080223 6.424617 12.164956 27 6 0 0.738673 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770164 9.173893 12.576470 30 6 0 1.111155 8.694468 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200838 5.356508 12.025050 39 1 0 0.594863 6.199625 14.246727 40 1 0 0.648875 10.238589 12.741201 41 1 0 1.257473 9.383464 10.496453 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929825 8.457951 7.343725 7.253718 27 C 6.079815 12.110951 9.474138 8.687085 8.590032 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960958 8.844526 7.186479 7.080592 39 H 6.762144 12.963894 10.500013 9.468112 9.353787 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460694 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676108 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633362 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874359 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311268 10.533180 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152619 10.589537 9.435371 4.086546 5.639626 39 H 13.423681 12.658940 11.586528 5.835937 3.498547 40 H 12.710127 11.288971 10.584217 4.868846 3.501103 41 H 10.255146 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630656 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009444 8.122233 7.327448 8.305868 27 C 12.802696 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980979 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501814 9.841143 8.166768 7.374751 8.443098 39 H 13.664615 12.114047 10.239159 9.476275 10.435220 40 H 12.512518 11.523813 9.152564 8.458809 9.015591 41 H 10.079249 9.076873 6.726587 5.981323 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470779 26 C 9.045331 10.084778 10.431857 9.819779 8.784980 27 C 10.274658 11.251996 11.508853 10.852176 9.873014 28 C 10.517024 11.393830 11.480825 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155390 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873679 7.743906 38 H 9.086723 10.193703 10.677941 10.154962 9.078638 39 H 11.153695 12.155201 12.472528 11.858494 10.868305 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384246 8.311548 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546150 13.799263 14.025713 13.025316 11.694494 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029284 10.313599 10.695871 9.865573 8.517195 35 H 11.285602 12.318059 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468600 9.579065 8.554567 7.265390 43 H 7.692843 8.944024 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193277 38 H 4.586665 12.542907 9.258113 8.942269 11.559281 39 H 2.679547 14.679778 11.596382 11.124717 13.283130 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091471 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492024 10.401409 8.889870 43 H 3.311283 6.023461 7.659289 9.766475 9.016687 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860025056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3430 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000111 -0.000000257 2 9 -0.000000659 0.000001297 0.000000275 3 9 0.000000443 0.000000039 0.000000208 4 8 -0.000000658 0.000000077 -0.000000245 5 1 -0.000000698 0.000000340 -0.000000156 6 7 -0.000000998 -0.000000219 -0.000000511 7 7 -0.000000341 -0.000000239 -0.000000270 8 7 -0.000000512 -0.000000299 -0.000000317 9 7 0.000000247 -0.000000144 0.000000057 10 7 0.000001436 -0.000000449 0.000000436 11 6 -0.000000666 -0.000000170 -0.000000384 12 6 -0.000000866 -0.000000282 -0.000000514 13 6 -0.000000241 -0.000000356 -0.000000241 14 6 -0.000000264 0.000000008 -0.000000102 15 6 -0.000000180 0.000000400 0.000000080 16 6 -0.000000483 0.000000691 0.000000074 17 6 -0.000000393 0.000000958 0.000000246 18 6 -0.000000013 0.000001000 0.000000417 19 6 0.000000288 0.000000654 0.000000432 20 6 0.000000146 0.000000386 0.000000220 21 6 0.000000011 -0.000000055 -0.000000008 22 6 -0.000000043 -0.000000048 -0.000000065 23 6 -0.000000279 -0.000000161 -0.000000182 24 6 0.000000108 -0.000000185 -0.000000029 25 6 0.000000408 -0.000000248 0.000000076 26 6 0.000000296 -0.000000311 -0.000000024 27 6 0.000000565 -0.000000376 0.000000086 28 6 0.000000940 -0.000000349 0.000000249 29 6 0.000001046 -0.000000270 0.000000326 30 6 0.000000785 -0.000000232 0.000000246 31 6 0.000001218 -0.000000404 0.000000358 32 1 -0.000000653 -0.000000142 -0.000000346 33 1 -0.000001054 -0.000000303 -0.000000589 34 1 -0.000000754 0.000000697 -0.000000023 35 1 0.000000030 0.000001250 0.000000549 36 1 0.000000313 -0.000000054 0.000000104 37 1 -0.000000431 -0.000000203 -0.000000276 38 1 0.000000002 -0.000000327 -0.000000145 39 1 0.000000469 -0.000000422 0.000000022 40 1 0.000001349 -0.000000270 0.000000473 41 1 0.000000871 -0.000000170 0.000000305 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 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 0.000000011 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= 5.91D-12 DEPred=-2.25D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.82513896D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00006 0.00006 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05648 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.795847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133845 2.247569 18 6 0 0.414311 9.532619 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080286 6.424621 12.164971 27 6 0 0.738740 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770106 9.173887 12.576459 30 6 0 1.111094 8.694463 11.319393 31 6 0 0.228229 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503276 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200954 5.356516 12.025074 39 1 0 0.594981 6.199629 14.246755 40 1 0 0.648770 10.238579 12.741181 41 1 0 1.257363 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079813 12.110990 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961016 8.844520 7.186478 7.080611 39 H 6.762142 12.963947 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046611 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596655 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463859 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435339 4.086543 5.639627 39 H 13.423658 12.658918 11.586502 5.835936 3.498547 40 H 12.710141 11.288990 10.584235 4.868849 3.501103 41 H 10.255164 8.880157 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334559 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166733 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512535 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819800 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114855 9.155384 8.352700 7.427915 31 C 11.879754 12.709100 12.735168 11.964354 11.117832 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193749 10.677985 10.154991 9.078653 39 H 11.153726 12.155244 12.472570 11.858523 10.868320 40 H 9.988826 10.704910 10.538348 9.652467 8.885885 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313622 10.695881 9.865568 8.517188 35 H 11.285640 12.318097 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554579 7.265404 43 H 7.692810 8.943994 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586666 12.542882 9.258079 8.942304 11.559334 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369774 11.384312 10.380570 11.221580 41 H 4.602936 10.954607 8.963127 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889895 43 H 3.311284 6.023451 7.659236 9.766433 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858400860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000050 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000087 -0.000000270 2 9 -0.000000669 0.000001285 0.000000260 3 9 0.000000397 0.000000016 0.000000177 4 8 -0.000000647 0.000000082 -0.000000253 5 1 -0.000000713 0.000000330 -0.000000171 6 7 -0.000000998 -0.000000216 -0.000000530 7 7 -0.000000367 -0.000000213 -0.000000250 8 7 -0.000000471 -0.000000296 -0.000000363 9 7 0.000000238 -0.000000113 0.000000042 10 7 0.000001441 -0.000000448 0.000000439 11 6 -0.000000665 -0.000000207 -0.000000348 12 6 -0.000000892 -0.000000271 -0.000000490 13 6 -0.000000251 -0.000000328 -0.000000262 14 6 -0.000000283 0.000000015 -0.000000108 15 6 -0.000000193 0.000000383 0.000000068 16 6 -0.000000452 0.000000674 0.000000116 17 6 -0.000000381 0.000000996 0.000000269 18 6 -0.000000027 0.000000991 0.000000422 19 6 0.000000250 0.000000676 0.000000397 20 6 0.000000240 0.000000385 0.000000276 21 6 0.000000019 -0.000000014 -0.000000005 22 6 -0.000000046 -0.000000111 -0.000000060 23 6 -0.000000270 -0.000000187 -0.000000202 24 6 0.000000143 -0.000000174 -0.000000012 25 6 0.000000395 -0.000000236 0.000000060 26 6 0.000000284 -0.000000312 0.000000012 27 6 0.000000545 -0.000000344 0.000000082 28 6 0.000000941 -0.000000341 0.000000271 29 6 0.000001062 -0.000000301 0.000000365 30 6 0.000000785 -0.000000214 0.000000255 31 6 0.000001224 -0.000000427 0.000000299 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001049 -0.000000316 -0.000000593 34 1 -0.000000759 0.000000692 -0.000000035 35 1 0.000000039 0.000001255 0.000000554 36 1 0.000000310 -0.000000063 0.000000119 37 1 -0.000000437 -0.000000215 -0.000000274 38 1 -0.000000016 -0.000000335 -0.000000145 39 1 0.000000466 -0.000000424 0.000000014 40 1 0.000001359 -0.000000269 0.000000469 41 1 0.000000880 -0.000000170 0.000000306 42 1 0.000000044 -0.000000428 -0.000000167 43 1 -0.000000328 -0.000000580 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000486 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 0.000000010 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= -3.32D-11 DEPred=-4.80D-12 R= 6.92D+00 Trust test= 6.92D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.40350541D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00003 -0.00003 -3.09445 D80 0.04738 -0.00000 0.00000 -0.00003 -0.00003 0.04735 D81 0.05653 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.734686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178108 5.331332 7.730134 2 9 0 -0.352824 7.444793 1.377611 3 9 0 2.907619 10.175719 4.807865 4 8 0 2.678590 5.922072 5.014924 5 1 0 1.729877 5.728162 4.974035 6 7 0 5.251785 6.053660 1.657570 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939270 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867210 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426768 8.133834 2.247576 18 6 0 0.414299 9.532607 2.229127 19 6 0 1.242974 10.213564 3.107058 20 6 0 2.014230 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757070 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080248 6.424619 12.164962 27 6 0 0.738700 6.893830 13.426699 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770140 9.173890 12.576465 30 6 0 1.111131 8.694466 11.319400 31 6 0 0.228222 8.761945 14.939582 32 1 0 5.478910 7.860733 0.503269 33 1 0 4.821120 5.044702 3.509834 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281974 10.036595 1.560098 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614403 4.611564 9.978874 38 1 0 1.200885 5.356511 12.025060 39 1 0 0.594911 6.199626 14.246738 40 1 0 0.648832 10.238585 12.741193 41 1 0 1.257428 9.383461 10.496444 42 1 0 4.635618 8.596730 4.966887 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720966 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929840 8.457950 7.343725 7.253723 27 C 6.079814 12.110966 9.474138 8.687085 8.590036 28 C 6.791823 12.325311 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119337 8.449462 8.401850 30 C 5.033084 10.126402 6.915314 7.063251 7.031746 31 C 8.218717 13.638166 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267087 7.705295 5.243160 5.129184 38 H 4.404769 10.960981 8.844524 7.186479 7.080600 39 H 6.762143 12.963915 10.500012 9.468112 9.353793 40 H 7.178476 11.744768 8.248864 9.080057 9.046618 41 H 4.991981 9.460680 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884064 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676112 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533174 9.463178 3.728837 4.841880 27 C 12.632744 11.758217 10.733203 4.873960 3.516092 28 C 13.050341 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941677 10.131299 4.231624 3.518079 30 C 10.838350 9.618451 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463845 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152607 10.589526 9.435358 4.086545 5.639627 39 H 13.423671 12.658932 11.586518 5.835936 3.498547 40 H 12.710132 11.288979 10.584224 4.868847 3.501103 41 H 10.255153 8.880143 8.145742 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093475 26 C 11.533756 10.009436 8.122225 7.327447 8.305873 27 C 12.802691 11.334569 9.360032 8.589732 9.505045 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542052 5.707943 6.866739 38 H 11.501803 9.841130 8.166754 7.374749 8.443105 39 H 13.664607 12.114037 10.239148 9.476274 10.435226 40 H 12.512525 11.523819 9.152572 8.458811 9.015589 41 H 10.079257 9.076880 6.726598 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921761 8.924989 9.178724 8.497318 7.470782 26 C 9.045340 10.084791 10.431870 9.819787 8.784985 27 C 10.274667 11.252008 11.508866 10.852185 9.873019 28 C 10.517028 11.393836 11.480832 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879746 12.709090 12.735157 11.964345 11.117827 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086737 10.193722 10.677958 10.154974 9.078644 39 H 11.153707 12.155218 12.472544 11.858506 10.868311 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582836 8.384235 8.311537 7.435880 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237748 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288493 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020026 35 H 6.056508 7.139846 9.260537 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107878 43 H 2.760519 3.459561 5.192566 5.362190 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799257 14.025713 13.025320 11.694498 33 H 9.529404 10.882537 11.446182 10.754740 9.384781 34 H 9.029293 10.313608 10.695875 9.865571 8.517192 35 H 11.285618 12.318074 12.237842 11.100070 9.949171 36 H 6.272664 7.347523 7.338255 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316911 9.468592 9.579064 8.554572 7.265396 43 H 7.692829 8.944012 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449744 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542897 9.258098 8.942283 11.559302 39 H 2.679547 14.679770 11.596370 11.124729 13.283151 40 H 2.681472 13.369764 11.384304 10.380578 11.221590 41 H 4.602936 10.954595 8.963116 7.968229 9.091459 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562817 6.342405 4.965103 4.310772 0.000000 41 H 4.130468 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492008 10.401397 8.889880 43 H 3.311284 6.023457 7.659268 9.766458 9.016697 41 42 43 41 H 0.000000 42 H 6.527412 0.000000 43 H 6.649686 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859535098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000030 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2871 1384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000102 -0.000000253 2 9 -0.000000660 0.000001295 0.000000275 3 9 0.000000473 0.000000066 0.000000236 4 8 -0.000000655 0.000000084 -0.000000243 5 1 -0.000000704 0.000000334 -0.000000158 6 7 -0.000000995 -0.000000211 -0.000000527 7 7 -0.000000346 -0.000000255 -0.000000255 8 7 -0.000000508 -0.000000285 -0.000000324 9 7 0.000000249 -0.000000130 0.000000043 10 7 0.000001437 -0.000000451 0.000000433 11 6 -0.000000665 -0.000000179 -0.000000385 12 6 -0.000000871 -0.000000269 -0.000000502 13 6 -0.000000245 -0.000000362 -0.000000255 14 6 -0.000000265 0.000000033 -0.000000116 15 6 -0.000000184 0.000000347 0.000000081 16 6 -0.000000473 0.000000698 0.000000083 17 6 -0.000000381 0.000000996 0.000000255 18 6 -0.000000012 0.000000993 0.000000424 19 6 0.000000249 0.000000659 0.000000388 20 6 0.000000129 0.000000360 0.000000211 21 6 0.000000013 -0.000000057 -0.000000014 22 6 -0.000000047 -0.000000067 -0.000000053 23 6 -0.000000276 -0.000000176 -0.000000191 24 6 0.000000109 -0.000000187 -0.000000030 25 6 0.000000407 -0.000000244 0.000000077 26 6 0.000000292 -0.000000321 -0.000000010 27 6 0.000000559 -0.000000358 0.000000089 28 6 0.000000936 -0.000000351 0.000000268 29 6 0.000001048 -0.000000280 0.000000341 30 6 0.000000789 -0.000000220 0.000000240 31 6 0.000001223 -0.000000409 0.000000341 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001054 -0.000000309 -0.000000587 34 1 -0.000000756 0.000000702 -0.000000023 35 1 0.000000040 0.000001244 0.000000560 36 1 0.000000313 -0.000000051 0.000000107 37 1 -0.000000432 -0.000000205 -0.000000273 38 1 0.000000000 -0.000000330 -0.000000149 39 1 0.000000468 -0.000000423 0.000000017 40 1 0.000001353 -0.000000267 0.000000470 41 1 0.000000874 -0.000000172 0.000000304 42 1 0.000000046 -0.000000428 -0.000000163 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000007 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= -2.82D-11 DEPred=-1.73D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.68736740D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00003 0.00003 -3.09442 D80 0.04735 0.00000 0.00000 0.00003 0.00003 0.04738 D81 0.05650 0.00000 0.00000 0.00003 0.00003 0.05653 D82 -3.08489 0.00000 0.00000 0.00003 0.00003 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.467031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730132 2 9 0 -0.352819 7.444808 1.377602 3 9 0 2.907625 10.175719 4.807867 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960974 8.133027 2.522920 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995535 11 6 0 5.252198 7.403791 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082103 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426774 8.133845 2.247570 18 6 0 0.414310 9.532618 2.229121 19 6 0 1.242986 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757062 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080283 6.424621 12.164970 27 6 0 0.738737 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770109 9.173887 12.576460 30 6 0 1.111097 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478918 7.860724 0.503275 33 1 0 4.821110 5.044695 3.509837 34 1 0 1.144092 6.332390 3.136361 35 1 0 -0.281958 10.036609 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614390 4.611565 9.978872 38 1 0 1.200948 5.356516 12.025073 39 1 0 0.594976 6.199629 14.246753 40 1 0 0.648775 10.238579 12.741182 41 1 0 1.257368 9.383457 10.496432 42 1 0 4.635619 8.596722 4.966891 43 1 0 4.951807 6.938768 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720976 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697688 10.929862 8.457949 7.343725 7.253729 27 C 6.079814 12.110988 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119340 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063250 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129186 38 H 4.404767 10.961013 8.844520 7.186478 7.080611 39 H 6.762142 12.963944 10.500011 9.468113 9.353801 40 H 7.178476 11.744756 8.248870 9.080057 9.046612 41 H 4.991981 9.460662 5.975852 6.636865 6.639375 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631028 12.997696 17 C 5.287344 4.542553 4.603621 6.676116 13.794630 18 C 5.985901 4.766269 5.095837 6.925851 13.779611 19 C 5.956205 4.300385 4.657749 6.205517 12.996924 20 C 5.277268 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311252 10.533164 9.463167 3.728837 4.841880 27 C 12.632735 11.758209 10.733193 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131303 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456236 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856589 14.463857 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152592 10.589510 9.435341 4.086543 5.639627 39 H 13.423659 12.658919 11.586504 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868848 3.501103 41 H 10.255163 8.880156 8.145754 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184080 5.630650 4.760317 5.902263 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428732 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009426 8.122213 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118907 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610004 7.357423 6.590911 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501788 9.841113 8.166734 7.374746 8.443113 39 H 13.664595 12.114023 10.239133 9.476272 10.435235 40 H 12.512534 11.523828 9.152583 8.458814 9.015587 41 H 10.079268 9.076891 6.726612 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924996 9.178731 8.497323 7.470785 26 C 9.045354 10.084808 10.431887 9.819799 8.784991 27 C 10.274680 11.252026 11.508883 10.852197 9.873025 28 C 10.517034 11.393844 11.480841 10.730050 9.831535 29 C 9.573851 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114855 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117831 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258271 8.873685 7.743909 38 H 9.086756 10.193747 10.677982 10.154990 9.078652 39 H 11.153725 12.155242 12.472568 11.858522 10.868319 40 H 9.988826 10.704910 10.538348 9.652467 8.885885 41 H 7.582825 8.384220 8.311524 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025324 11.694503 33 H 9.529392 10.882527 11.446179 10.754743 9.384784 34 H 9.029306 10.313620 10.695880 9.865569 8.517189 35 H 11.285639 12.318095 12.237853 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316898 9.468580 9.579061 8.554579 7.265403 43 H 7.692811 8.943996 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297137 3.913835 0.000000 35 H 13.449756 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542883 9.258080 8.942302 11.559332 39 H 2.679547 14.679759 11.596356 11.124746 13.283179 40 H 2.681472 13.369774 11.384312 10.380571 11.221580 41 H 4.602936 10.954606 8.963126 7.968218 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491986 10.401380 8.889894 43 H 3.311284 6.023452 7.659239 9.766435 9.016710 41 42 43 41 H 0.000000 42 H 6.527431 0.000000 43 H 6.649706 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858591084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2186 1853. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000086 -0.000000260 2 9 -0.000000667 0.000001284 0.000000263 3 9 0.000000440 0.000000048 0.000000212 4 8 -0.000000646 0.000000083 -0.000000251 5 1 -0.000000714 0.000000329 -0.000000168 6 7 -0.000000996 -0.000000208 -0.000000534 7 7 -0.000000364 -0.000000231 -0.000000242 8 7 -0.000000481 -0.000000284 -0.000000360 9 7 0.000000239 -0.000000119 0.000000045 10 7 0.000001443 -0.000000453 0.000000424 11 6 -0.000000665 -0.000000205 -0.000000360 12 6 -0.000000888 -0.000000270 -0.000000486 13 6 -0.000000249 -0.000000338 -0.000000269 14 6 -0.000000278 0.000000028 -0.000000116 15 6 -0.000000184 0.000000345 0.000000080 16 6 -0.000000458 0.000000680 0.000000106 17 6 -0.000000378 0.000001009 0.000000269 18 6 -0.000000024 0.000000985 0.000000420 19 6 0.000000235 0.000000689 0.000000379 20 6 0.000000194 0.000000360 0.000000247 21 6 0.000000018 -0.000000029 -0.000000013 22 6 -0.000000050 -0.000000108 -0.000000047 23 6 -0.000000268 -0.000000181 -0.000000201 24 6 0.000000137 -0.000000180 -0.000000022 25 6 0.000000397 -0.000000237 0.000000065 26 6 0.000000284 -0.000000316 -0.000000000 27 6 0.000000547 -0.000000364 0.000000078 28 6 0.000000942 -0.000000353 0.000000262 29 6 0.000001066 -0.000000285 0.000000345 30 6 0.000000792 -0.000000221 0.000000243 31 6 0.000001213 -0.000000406 0.000000354 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000316 -0.000000591 34 1 -0.000000758 0.000000697 -0.000000031 35 1 0.000000042 0.000001250 0.000000560 36 1 0.000000311 -0.000000056 0.000000118 37 1 -0.000000436 -0.000000207 -0.000000278 38 1 -0.000000015 -0.000000331 -0.000000145 39 1 0.000000462 -0.000000425 0.000000018 40 1 0.000001359 -0.000000263 0.000000473 41 1 0.000000881 -0.000000170 0.000000308 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000579 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 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= 1.73D-11 DEPred=-1.47D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.86080065D-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= 6.93031835D-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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04733 D81 0.05653 -0.00000 0.00000 -0.00005 -0.00005 0.05648 D82 -3.08486 -0.00000 0.00000 -0.00005 -0.00005 -3.08490 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-3.170414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178113 5.331332 7.730135 2 9 0 -0.352826 7.444786 1.377615 3 9 0 2.907615 10.175719 4.807864 4 8 0 2.678595 5.922072 5.014925 5 1 0 1.729882 5.728160 4.974037 6 7 0 5.251786 6.053665 1.657567 7 7 0 4.960968 8.133039 2.522914 8 7 0 4.759210 7.181688 3.479120 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252192 7.403803 1.456851 12 6 0 4.934368 5.954325 2.939268 13 6 0 4.383984 7.547950 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413919 3.174355 17 6 0 0.426766 8.133828 2.247579 18 6 0 0.414294 9.532601 2.229129 19 6 0 1.242969 10.213560 3.107059 20 6 0 2.014226 9.506324 3.991426 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175591 7.115836 7.593917 23 6 0 1.757074 5.490074 9.365802 24 6 0 1.630337 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080231 6.424618 12.164959 27 6 0 0.738683 6.893830 13.426694 28 6 0 0.581022 8.273690 13.639508 29 6 0 0.770156 9.173892 12.576468 30 6 0 1.111147 8.694467 11.319403 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478906 7.860738 0.503267 33 1 0 4.821124 5.044706 3.509832 34 1 0 1.144098 6.332378 3.136369 35 1 0 -0.281981 10.036588 1.560102 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978875 38 1 0 1.200855 5.356509 12.025053 39 1 0 0.594880 6.199625 14.246731 40 1 0 0.648860 10.238587 12.741198 41 1 0 1.257457 9.383463 10.496450 42 1 0 4.635618 8.596733 4.966886 43 1 0 4.951818 6.938781 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720961 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802652 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398299 24 C 2.575641 8.621214 6.095162 4.931405 4.900138 25 C 4.010475 9.852688 7.098530 6.394726 6.340076 26 C 4.697689 10.929830 8.457951 7.343725 7.253720 27 C 6.079815 12.110956 9.474138 8.687085 8.590034 28 C 6.791823 12.325306 9.328916 9.182231 9.104395 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031748 31 C 8.218717 13.638161 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705295 5.243160 5.129184 38 H 4.404769 10.960966 8.844526 7.186479 7.080595 39 H 6.762144 12.963901 10.500013 9.468112 9.353789 40 H 7.178476 11.744774 8.248861 9.080057 9.046621 41 H 4.991981 9.460689 5.975843 6.636865 6.639388 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631023 12.997686 17 C 5.287344 4.542554 4.603622 6.676109 13.794617 18 C 5.985901 4.766270 5.095838 6.925844 13.779596 19 C 5.956204 4.300385 4.657749 6.205512 12.996912 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311266 10.533178 9.463183 3.728838 4.841880 27 C 12.632748 11.758221 10.733207 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941674 10.131297 4.231623 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264645 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103006 7.856581 14.463839 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152615 10.589533 9.435367 4.086545 5.639626 39 H 13.423677 12.658937 11.586524 5.835936 3.498547 40 H 12.710129 11.288974 10.584219 4.868846 3.501103 41 H 10.255148 8.880137 8.145736 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533760 10.009441 8.122230 7.327448 8.305870 27 C 12.802695 11.334574 9.360037 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118901 10.980979 8.700755 7.966989 8.645798 30 C 10.774228 9.609998 7.357414 6.590908 7.312684 31 C 14.452296 13.192349 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866737 38 H 11.501811 9.841138 8.166763 7.374751 8.443100 39 H 13.664612 12.114044 10.239155 9.476275 10.435222 40 H 12.512520 11.523816 9.152567 8.458810 9.015590 41 H 10.079252 9.076875 6.726591 5.981323 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509806 7.708973 8.311269 7.857957 6.714188 24 C 6.612396 7.703786 8.076879 7.457407 6.354254 25 C 7.921758 8.924986 9.178720 8.497315 7.470780 26 C 9.045334 10.084782 10.431861 9.819782 8.784982 27 C 10.274661 11.252000 11.508858 10.852179 9.873015 28 C 10.517025 11.393832 11.480827 10.730040 9.831529 29 C 9.573853 10.386799 10.359668 9.538038 8.681082 30 C 8.245319 9.114860 9.155389 8.352701 7.427914 31 C 11.879744 12.709086 12.735152 11.964341 11.117824 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086728 10.193710 10.677947 10.154966 9.078640 39 H 11.153699 12.155207 12.472533 11.858498 10.868307 40 H 9.988836 10.704923 10.538360 9.652472 8.885885 41 H 7.582841 8.384242 8.311544 7.435884 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315937 6.646481 8.020024 35 H 6.056507 7.139844 9.260534 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546148 13.799261 14.025713 13.025317 11.694495 33 H 9.529410 10.882543 11.446185 10.754739 9.384779 34 H 9.029287 10.313602 10.695872 9.865572 8.517194 35 H 11.285608 12.318064 12.237836 11.100070 9.949173 36 H 6.272664 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280085 5.317433 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316917 9.468598 9.579065 8.554569 7.265392 43 H 7.692838 8.944020 9.302261 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085423 5.297137 3.913834 0.000000 35 H 13.449738 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542904 9.258108 8.942274 11.559288 39 H 2.679547 14.679776 11.596378 11.124721 13.283137 40 H 2.681472 13.369759 11.384301 10.380582 11.221594 41 H 4.602936 10.954589 8.963111 7.968235 9.091466 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492018 10.401405 8.889874 43 H 3.311284 6.023460 7.659282 9.766469 9.016690 41 42 43 41 H 0.000000 42 H 6.527403 0.000000 43 H 6.649677 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859906664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000041 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 Conv=0.98D-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 -0.000000503 -0.000000105 -0.000000249 2 9 -0.000000660 0.000001294 0.000000274 3 9 0.000000476 0.000000066 0.000000236 4 8 -0.000000655 0.000000079 -0.000000244 5 1 -0.000000702 0.000000337 -0.000000156 6 7 -0.000000996 -0.000000209 -0.000000519 7 7 -0.000000343 -0.000000251 -0.000000259 8 7 -0.000000514 -0.000000286 -0.000000321 9 7 0.000000246 -0.000000144 0.000000056 10 7 0.000001438 -0.000000454 0.000000423 11 6 -0.000000666 -0.000000177 -0.000000389 12 6 -0.000000866 -0.000000279 -0.000000508 13 6 -0.000000242 -0.000000360 -0.000000250 14 6 -0.000000263 0.000000023 -0.000000111 15 6 -0.000000175 0.000000361 0.000000090 16 6 -0.000000481 0.000000694 0.000000073 17 6 -0.000000388 0.000000977 0.000000249 18 6 -0.000000014 0.000000992 0.000000416 19 6 0.000000267 0.000000673 0.000000409 20 6 0.000000119 0.000000361 0.000000202 21 6 0.000000012 -0.000000062 -0.000000016 22 6 -0.000000047 -0.000000056 -0.000000052 23 6 -0.000000275 -0.000000161 -0.000000186 24 6 0.000000109 -0.000000191 -0.000000035 25 6 0.000000407 -0.000000247 0.000000078 26 6 0.000000293 -0.000000314 -0.000000028 27 6 0.000000563 -0.000000386 0.000000082 28 6 0.000000941 -0.000000358 0.000000246 29 6 0.000001053 -0.000000262 0.000000316 30 6 0.000000792 -0.000000236 0.000000237 31 6 0.000001210 -0.000000389 0.000000394 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001054 -0.000000306 -0.000000588 34 1 -0.000000755 0.000000700 -0.000000022 35 1 0.000000035 0.000001247 0.000000556 36 1 0.000000314 -0.000000049 0.000000105 37 1 -0.000000431 -0.000000197 -0.000000279 38 1 0.000000000 -0.000000325 -0.000000145 39 1 0.000000465 -0.000000423 0.000000024 40 1 0.000001351 -0.000000264 0.000000476 41 1 0.000000873 -0.000000171 0.000000308 42 1 0.000000045 -0.000000427 -0.000000164 43 1 -0.000000324 -0.000000572 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 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 0.000000008 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= 1.36D-11 DEPred=-3.17D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.28531485D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00003 0.00003 -3.09444 D80 0.04733 0.00000 0.00000 0.00003 0.00003 0.04736 D81 0.05648 0.00000 0.00000 0.00003 0.00003 0.05651 D82 -3.08490 0.00000 0.00000 0.00003 0.00003 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.159746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178103 5.331332 7.730133 2 9 0 -0.352822 7.444799 1.377607 3 9 0 2.907621 10.175719 4.807866 4 8 0 2.678586 5.922072 5.014923 5 1 0 1.729873 5.728164 4.974035 6 7 0 5.251785 6.053658 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181682 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456855 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383981 7.547945 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414304 9.532611 2.229124 19 6 0 1.242979 10.213567 3.107056 20 6 0 2.014232 9.506327 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115836 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080262 6.424619 12.164966 27 6 0 0.738716 6.893831 13.426702 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770128 9.173889 12.576463 30 6 0 1.111117 8.694465 11.319397 31 6 0 0.228225 8.761945 14.939583 32 1 0 5.478913 7.860730 0.503272 33 1 0 4.821116 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136364 35 1 0 -0.281967 10.036601 1.560095 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614397 4.611564 9.978873 38 1 0 1.200911 5.356513 12.025065 39 1 0 0.594937 6.199628 14.246745 40 1 0 0.648809 10.238582 12.741189 41 1 0 1.257404 9.383460 10.496439 42 1 0 4.635618 8.596726 4.966889 43 1 0 4.951812 6.938773 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306316 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706557 4.766963 4.229280 4.274543 10 N 9.379017 14.720970 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490219 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852696 7.098531 6.394726 6.340077 26 C 4.697688 10.929849 8.457949 7.343725 7.253726 27 C 6.079814 12.110975 9.474138 8.687085 8.590039 28 C 6.791823 12.325315 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960994 8.844522 7.186478 7.080604 39 H 6.762143 12.963927 10.500012 9.468112 9.353796 40 H 7.178476 11.744764 8.248866 9.080057 9.046616 41 H 4.991981 9.460673 5.975848 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997692 17 C 5.287344 4.542554 4.603621 6.676113 13.794625 18 C 5.985901 4.766270 5.095838 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311258 10.533170 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733199 4.873960 3.516092 28 C 13.050341 11.949156 11.040071 5.079094 2.596654 29 C 12.208329 10.941678 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463850 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152601 10.589519 9.435351 4.086544 5.639627 39 H 13.423666 12.658926 11.586512 5.835936 3.498547 40 H 12.710136 11.288983 10.584228 4.868848 3.501103 41 H 10.255157 8.880148 8.145747 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806997 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533753 10.009432 8.122220 7.327446 8.305876 27 C 12.802688 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782451 9.622236 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501797 9.841123 8.166746 7.374748 8.443108 39 H 13.664602 12.114032 10.239142 9.476273 10.435230 40 H 12.512528 11.523823 9.152577 8.458813 9.015588 41 H 10.079261 9.076885 6.726604 5.981326 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326480 23 C 6.509810 7.708978 8.311273 7.857961 6.714190 24 C 6.612400 7.703791 8.076884 7.457411 6.354257 25 C 7.921763 8.924992 9.178727 8.497320 7.470783 26 C 9.045346 10.084798 10.431877 9.819792 8.784987 27 C 10.274672 11.252016 11.508873 10.852190 9.873021 28 C 10.517030 11.393840 11.480836 10.730046 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879749 12.709094 12.735161 11.964348 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578453 9.258268 8.873683 7.743908 38 H 9.086745 10.193732 10.677968 10.154980 9.078647 39 H 11.153715 12.155228 12.472554 11.858513 10.868314 40 H 9.988830 10.704916 10.538353 9.652470 8.885885 41 H 7.582832 8.384229 8.311532 7.435877 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912720 7.107876 43 H 2.760519 3.459560 5.192564 5.362187 6.677258 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546141 13.799254 14.025712 13.025321 11.694500 33 H 9.529400 10.882534 11.446181 10.754742 9.384783 34 H 9.029299 10.313613 10.695877 9.865570 8.517191 35 H 11.285626 12.318083 12.237846 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316905 9.468587 9.579062 8.554575 7.265398 43 H 7.692822 8.944005 9.302256 8.487189 7.160049 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085428 5.297138 3.913835 0.000000 35 H 13.449749 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071233 10.193284 38 H 4.586665 12.542892 9.258092 8.942291 11.559314 39 H 2.679547 14.679766 11.596365 11.124736 13.283162 40 H 2.681472 13.369768 11.384308 10.380576 11.221586 41 H 4.602936 10.954599 8.963120 7.968225 9.091452 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130470 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491999 10.401389 8.889886 43 H 3.311284 6.023455 7.659256 9.766449 9.016702 41 42 43 41 H 0.000000 42 H 6.527419 0.000000 43 H 6.649694 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858980592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000025 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2183 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3215 1095. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000093 -0.000000263 2 9 -0.000000667 0.000001285 0.000000263 3 9 0.000000415 0.000000027 0.000000190 4 8 -0.000000649 0.000000078 -0.000000252 5 1 -0.000000710 0.000000334 -0.000000167 6 7 -0.000000998 -0.000000214 -0.000000522 7 7 -0.000000359 -0.000000219 -0.000000254 8 7 -0.000000484 -0.000000295 -0.000000353 9 7 0.000000237 -0.000000130 0.000000053 10 7 0.000001441 -0.000000451 0.000000428 11 6 -0.000000666 -0.000000199 -0.000000359 12 6 -0.000000884 -0.000000280 -0.000000497 13 6 -0.000000247 -0.000000333 -0.000000257 14 6 -0.000000278 0.000000009 -0.000000105 15 6 -0.000000183 0.000000387 0.000000079 16 6 -0.000000464 0.000000675 0.000000100 17 6 -0.000000387 0.000000979 0.000000261 18 6 -0.000000026 0.000000990 0.000000415 19 6 0.000000265 0.000000687 0.000000414 20 6 0.000000209 0.000000379 0.000000255 21 6 0.000000017 -0.000000027 -0.000000008 22 6 -0.000000046 -0.000000092 -0.000000057 23 6 -0.000000270 -0.000000171 -0.000000195 24 6 0.000000136 -0.000000179 -0.000000021 25 6 0.000000398 -0.000000240 0.000000064 26 6 0.000000287 -0.000000308 -0.000000008 27 6 0.000000551 -0.000000374 0.000000077 28 6 0.000000945 -0.000000350 0.000000249 29 6 0.000001064 -0.000000280 0.000000338 30 6 0.000000789 -0.000000229 0.000000249 31 6 0.000001211 -0.000000404 0.000000359 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001051 -0.000000311 -0.000000592 34 1 -0.000000757 0.000000693 -0.000000031 35 1 0.000000035 0.000001255 0.000000552 36 1 0.000000311 -0.000000059 0.000000115 37 1 -0.000000436 -0.000000206 -0.000000279 38 1 -0.000000013 -0.000000329 -0.000000142 39 1 0.000000463 -0.000000424 0.000000021 40 1 0.000001357 -0.000000266 0.000000475 41 1 0.000000879 -0.000000169 0.000000309 42 1 0.000000044 -0.000000427 -0.000000166 43 1 -0.000000327 -0.000000578 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000006 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= 4.09D-12 DEPred=-1.16D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.50514402D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00003 -0.00003 -3.09446 D80 0.04736 -0.00000 0.00000 -0.00002 -0.00002 0.04733 D81 0.05651 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-9.930359D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178113 5.331332 7.730135 2 9 0 -0.352826 7.444787 1.377614 3 9 0 2.907616 10.175719 4.807864 4 8 0 2.678594 5.922072 5.014925 5 1 0 1.729882 5.728160 4.974037 6 7 0 5.251786 6.053664 1.657568 7 7 0 4.960968 8.133038 2.522914 8 7 0 4.759210 7.181688 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058494 9.158449 15.995529 11 6 0 5.252192 7.403803 1.456851 12 6 0 4.934368 5.954324 2.939268 13 6 0 4.383983 7.547950 4.830521 14 6 0 2.867212 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413920 3.174355 17 6 0 0.426766 8.133829 2.247578 18 6 0 0.414294 9.532602 2.229129 19 6 0 1.242969 10.213561 3.107059 20 6 0 2.014227 9.506324 3.991425 21 6 0 2.512156 7.838986 6.463634 22 6 0 2.175590 7.115836 7.593917 23 6 0 1.757074 5.490074 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080234 6.424618 12.164959 27 6 0 0.738685 6.893830 13.426695 28 6 0 0.581022 8.273690 13.639508 29 6 0 0.770154 9.173892 12.576468 30 6 0 1.111145 8.694467 11.319402 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478906 7.860737 0.503267 33 1 0 4.821124 5.044705 3.509832 34 1 0 1.144098 6.332379 3.136368 35 1 0 -0.281980 10.036589 1.560101 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614408 4.611563 9.978875 38 1 0 1.200859 5.356509 12.025054 39 1 0 0.594884 6.199625 14.246732 40 1 0 0.648857 10.238587 12.741198 41 1 0 1.257454 9.383463 10.496449 42 1 0 4.635618 8.596733 4.966886 43 1 0 4.951818 6.938780 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689146 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706553 4.766963 4.229280 4.274542 10 N 9.379018 14.720962 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634525 5.252146 12 C 5.562146 5.710925 5.041781 3.065600 3.802653 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143024 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490214 6.637305 4.468329 4.398299 24 C 2.575641 8.621214 6.095162 4.931405 4.900138 25 C 4.010474 9.852689 7.098530 6.394726 6.340076 26 C 4.697688 10.929831 8.457951 7.343725 7.253720 27 C 6.079815 12.110958 9.474138 8.687085 8.590034 28 C 6.791823 12.325307 9.328917 9.182231 9.104395 29 C 6.343072 11.387063 8.119335 8.449462 8.401851 30 C 5.033084 10.126404 6.915312 7.063251 7.031748 31 C 8.218717 13.638162 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488092 34 H 4.813935 2.563484 4.546995 2.460083 2.021200 35 H 8.140075 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267084 7.705294 5.243160 5.129184 38 H 4.404769 10.960968 8.844525 7.186479 7.080596 39 H 6.762143 12.963903 10.500013 9.468112 9.353790 40 H 7.178476 11.744774 8.248862 9.080057 9.046621 41 H 4.991981 9.460688 5.975843 6.636865 6.639388 42 H 4.933327 6.252553 2.346163 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132019 16 C 4.560271 3.911296 3.607674 5.631024 12.997687 17 C 5.287344 4.542554 4.603622 6.676110 13.794618 18 C 5.985901 4.766270 5.095838 6.925844 13.779597 19 C 5.956204 4.300385 4.657749 6.205512 12.996913 20 C 5.277266 3.567313 3.633363 5.090810 12.186702 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368628 8.378151 2.445863 5.401555 26 C 11.311265 10.533177 9.463182 3.728838 4.841880 27 C 12.632747 11.758220 10.733206 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208326 10.941674 10.131297 4.231623 3.518079 30 C 10.838348 9.618448 8.778776 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590718 14.022346 34 H 4.374658 4.264645 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103006 7.856582 14.463840 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195342 8.898966 7.664341 3.347441 7.724824 38 H 11.152614 10.589532 9.435366 4.086545 5.639627 39 H 13.423677 12.658937 11.586523 5.835936 3.498547 40 H 12.710129 11.288975 10.584220 4.868846 3.501103 41 H 10.255149 8.880138 8.145736 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807001 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856055 7.184085 5.630655 4.760318 5.902260 24 C 9.063243 7.617462 5.678458 4.816679 5.815363 25 C 10.428735 9.044107 6.999572 6.188548 7.093473 26 C 11.533760 10.009441 8.122230 7.327448 8.305870 27 C 12.802694 11.334573 9.360036 8.589732 9.505042 28 C 13.076455 11.782454 9.622238 8.875555 9.660746 29 C 12.118901 10.980980 8.700755 7.966989 8.645798 30 C 10.774229 9.609998 7.357415 6.590908 7.312684 31 C 14.452296 13.192349 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677549 7.898177 6.542053 5.707944 6.866738 38 H 11.501809 9.841137 8.166762 7.374750 8.443101 39 H 13.664612 12.114043 10.239154 9.476275 10.435222 40 H 12.512521 11.523816 9.152568 8.458810 9.015590 41 H 10.079252 9.076876 6.726592 5.981324 6.579237 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141976 5.531508 4.326479 23 C 6.509807 7.708973 8.311269 7.857958 6.714188 24 C 6.612396 7.703787 8.076879 7.457408 6.354255 25 C 7.921759 8.924986 9.178721 8.497315 7.470781 26 C 9.045335 10.084784 10.431863 9.819782 8.784982 27 C 10.274662 11.252001 11.508859 10.852180 9.873016 28 C 10.517025 11.393833 11.480828 10.730040 9.831529 29 C 9.573853 10.386799 10.359668 9.538038 8.681082 30 C 8.245319 9.114860 9.155389 8.352701 7.427915 31 C 11.879744 12.709086 12.735153 11.964342 11.117825 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372277 8.578449 9.258264 8.873680 7.743906 38 H 9.086729 10.193711 10.677948 10.154967 9.078641 39 H 11.153701 12.155208 12.472535 11.858499 10.868307 40 H 9.988836 10.704923 10.538360 9.652472 8.885885 41 H 7.582841 8.384241 8.311543 7.435884 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063747 11.410332 33 H 4.675926 5.288495 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315938 6.646481 8.020024 35 H 6.056507 7.139845 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107879 43 H 2.760519 3.459562 5.192569 5.362192 6.677262 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546147 13.799260 14.025713 13.025317 11.694495 33 H 9.529409 10.882542 11.446184 10.754739 9.384779 34 H 9.029288 10.313603 10.695873 9.865572 8.517194 35 H 11.285609 12.318066 12.237837 11.100071 9.949173 36 H 6.272664 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226475 5.280085 5.317433 4.326707 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316916 9.468597 9.579064 8.554569 7.265392 43 H 7.692837 8.944019 9.302260 8.487184 7.160043 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085424 5.297138 3.913834 0.000000 35 H 13.449740 6.248123 7.400136 4.270771 0.000000 36 H 8.658570 6.852048 5.458622 4.524223 5.861568 37 H 6.614817 10.736788 7.233197 7.071230 10.193279 38 H 4.586665 12.542903 9.258107 8.942275 11.559290 39 H 2.679547 14.679775 11.596377 11.124722 13.283139 40 H 2.681472 13.369760 11.384301 10.380582 11.221594 41 H 4.602936 10.954590 8.963112 7.968234 9.091466 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130465 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492017 10.401403 8.889874 43 H 3.311284 6.023459 7.659280 9.766467 9.016691 41 42 43 41 H 0.000000 42 H 6.527404 0.000000 43 H 6.649678 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859762156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000106 -0.000000257 2 9 -0.000000660 0.000001295 0.000000273 3 9 0.000000442 0.000000041 0.000000209 4 8 -0.000000656 0.000000078 -0.000000246 5 1 -0.000000701 0.000000338 -0.000000158 6 7 -0.000000997 -0.000000217 -0.000000516 7 7 -0.000000345 -0.000000238 -0.000000265 8 7 -0.000000507 -0.000000296 -0.000000324 9 7 0.000000245 -0.000000139 0.000000054 10 7 0.000001437 -0.000000450 0.000000434 11 6 -0.000000666 -0.000000177 -0.000000379 12 6 -0.000000870 -0.000000279 -0.000000510 13 6 -0.000000243 -0.000000353 -0.000000246 14 6 -0.000000267 0.000000012 -0.000000105 15 6 -0.000000182 0.000000390 0.000000080 16 6 -0.000000478 0.000000689 0.000000080 17 6 -0.000000390 0.000000967 0.000000250 18 6 -0.000000016 0.000000997 0.000000418 19 6 0.000000277 0.000000661 0.000000422 20 6 0.000000155 0.000000381 0.000000225 21 6 0.000000013 -0.000000051 -0.000000009 22 6 -0.000000044 -0.000000059 -0.000000062 23 6 -0.000000277 -0.000000165 -0.000000186 24 6 0.000000113 -0.000000185 -0.000000028 25 6 0.000000406 -0.000000246 0.000000074 26 6 0.000000294 -0.000000312 -0.000000019 27 6 0.000000561 -0.000000373 0.000000085 28 6 0.000000940 -0.000000349 0.000000252 29 6 0.000001050 -0.000000274 0.000000331 30 6 0.000000786 -0.000000230 0.000000246 31 6 0.000001218 -0.000000405 0.000000355 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001054 -0.000000305 -0.000000589 34 1 -0.000000755 0.000000697 -0.000000025 35 1 0.000000032 0.000001250 0.000000551 36 1 0.000000313 -0.000000054 0.000000107 37 1 -0.000000432 -0.000000204 -0.000000276 38 1 -0.000000001 -0.000000328 -0.000000145 39 1 0.000000468 -0.000000422 0.000000021 40 1 0.000001351 -0.000000269 0.000000473 41 1 0.000000873 -0.000000170 0.000000305 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000572 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.25472158D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002397 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00004 0.00004 -3.09443 D80 0.04733 0.00000 0.00000 0.00004 0.00004 0.04737 D81 0.05649 0.00000 0.00000 0.00004 0.00004 0.05653 D82 -3.08490 0.00000 0.00000 0.00004 0.00004 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.134712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178099 5.331333 7.730132 2 9 0 -0.352820 7.444805 1.377603 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678582 5.922073 5.014922 5 1 0 1.729868 5.728166 4.974033 6 7 0 5.251784 6.053654 1.657573 7 7 0 4.960974 8.133029 2.522920 8 7 0 4.759208 7.181679 3.479124 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058486 9.158444 15.995534 11 6 0 5.252198 7.403792 1.456857 12 6 0 4.934362 5.954315 2.939272 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413929 3.174349 17 6 0 0.426773 8.133842 2.247571 18 6 0 0.414308 9.532615 2.229122 19 6 0 1.242984 10.213570 3.107055 20 6 0 2.014234 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463633 22 6 0 2.175582 7.115837 7.593915 23 6 0 1.757063 5.490075 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080276 6.424620 12.164969 27 6 0 0.738730 6.893831 13.426706 28 6 0 0.581026 8.273688 13.639511 29 6 0 0.770115 9.173888 12.576461 30 6 0 1.111104 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478917 7.860726 0.503274 33 1 0 4.821112 5.044696 3.509836 34 1 0 1.144093 6.332388 3.136362 35 1 0 -0.281961 10.036606 1.560092 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614393 4.611565 9.978872 38 1 0 1.200935 5.356515 12.025070 39 1 0 0.594963 6.199628 14.246750 40 1 0 0.648787 10.238580 12.741184 41 1 0 1.257380 9.383458 10.496434 42 1 0 4.635619 8.596724 4.966891 43 1 0 4.951809 6.938770 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689147 4.038281 4.715015 8 N 5.306314 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274543 10 N 9.379017 14.720974 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252148 12 C 5.562143 5.710925 5.041782 3.065600 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998011 23 C 1.696432 8.490222 6.637304 4.468328 4.398300 24 C 2.575641 8.621222 6.095162 4.931405 4.900139 25 C 4.010474 9.852699 7.098531 6.394726 6.340078 26 C 4.697688 10.929858 8.457949 7.343725 7.253728 27 C 6.079814 12.110983 9.474138 8.687085 8.590041 28 C 6.791822 12.325319 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119340 8.449462 8.401847 30 C 5.033084 10.126398 6.915316 7.063251 7.031742 31 C 8.218716 13.638174 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522703 5.652895 6.212155 33 H 4.987843 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267092 7.705294 5.243160 5.129185 38 H 4.404767 10.961007 8.844521 7.186478 7.080608 39 H 6.762143 12.963938 10.500011 9.468112 9.353800 40 H 7.178476 11.744759 8.248869 9.080057 9.046613 41 H 4.991981 9.460666 5.975851 6.636865 6.639376 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884061 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132024 16 C 4.560272 3.911296 3.607674 5.631028 12.997695 17 C 5.287344 4.542553 4.603621 6.676115 13.794629 18 C 5.985901 4.766270 5.095837 6.925850 13.779610 19 C 5.956205 4.300385 4.657749 6.205517 12.996923 20 C 5.277267 3.567314 3.633363 5.090813 12.186708 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821096 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311254 10.533166 9.463169 3.728837 4.841880 27 C 12.632737 11.758210 10.733195 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941681 10.131302 4.231625 3.518079 30 C 10.838353 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856588 14.463855 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195339 8.898963 7.664338 3.347441 7.724821 38 H 11.152595 10.589513 9.435344 4.086543 5.639627 39 H 13.423661 12.658922 11.586506 5.835936 3.498547 40 H 12.710139 11.288988 10.584232 4.868848 3.501103 41 H 10.255161 8.880153 8.145751 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871097 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678454 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533749 10.009428 8.122215 7.327446 8.305879 27 C 12.802684 11.334561 9.360023 8.589731 9.505051 28 C 13.076453 11.782450 9.622234 8.875556 9.660750 29 C 12.118906 10.980984 8.700761 7.966991 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312684 31 C 14.452294 13.192346 10.997144 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866740 38 H 11.501791 9.841116 8.166738 7.374746 8.443112 39 H 13.664597 12.114026 10.239136 9.476273 10.435233 40 H 12.512532 11.523826 9.152581 8.458814 9.015588 41 H 10.079266 9.076889 6.726609 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857962 6.714190 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921765 8.924995 9.178730 8.497322 7.470785 26 C 9.045351 10.084805 10.431884 9.819797 8.784990 27 C 10.274677 11.252022 11.508880 10.852195 9.873024 28 C 10.517033 11.393843 11.480839 10.730049 9.831535 29 C 9.573851 10.386797 10.359668 9.538039 8.681084 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879752 12.709097 12.735165 11.964351 11.117831 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258270 8.873684 7.743909 38 H 9.086752 10.193742 10.677978 10.154986 9.078650 39 H 11.153721 12.155237 12.472563 11.858519 10.868318 40 H 9.988828 10.704912 10.538350 9.652468 8.885885 41 H 7.582828 8.384223 8.311527 7.435874 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494868 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410330 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641933 6.315942 6.646486 8.020030 35 H 6.056508 7.139848 9.260543 8.993840 10.036161 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930412 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912718 7.107875 43 H 2.760518 3.459559 5.192562 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546138 13.799252 14.025712 13.025323 11.694502 33 H 9.529395 10.882529 11.446179 10.754742 9.384784 34 H 9.029304 10.313618 10.695879 9.865569 8.517189 35 H 11.285634 12.318091 12.237851 11.100069 9.949169 36 H 6.272663 7.347523 7.338257 6.241005 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316900 9.468583 9.579061 8.554577 7.265402 43 H 7.692815 8.943999 9.302253 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085430 5.297138 3.913835 0.000000 35 H 13.449754 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233193 7.071235 10.193287 38 H 4.586665 12.542886 9.258084 8.942298 11.559326 39 H 2.679547 14.679762 11.596359 11.124743 13.283173 40 H 2.681472 13.369772 11.384310 10.380572 11.221583 41 H 4.602936 10.954603 8.963124 7.968220 9.091446 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080202 8.491991 10.401383 8.889891 43 H 3.311284 6.023453 7.659245 9.766440 9.016707 41 42 43 41 H 0.000000 42 H 6.527427 0.000000 43 H 6.649702 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858677132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 400. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000090 -0.000000248 2 9 -0.000000666 0.000001285 0.000000263 3 9 0.000000441 0.000000051 0.000000215 4 8 -0.000000644 0.000000087 -0.000000249 5 1 -0.000000717 0.000000327 -0.000000170 6 7 -0.000000996 -0.000000205 -0.000000536 7 7 -0.000000364 -0.000000229 -0.000000244 8 7 -0.000000480 -0.000000284 -0.000000354 9 7 0.000000238 -0.000000125 0.000000048 10 7 0.000001446 -0.000000456 0.000000416 11 6 -0.000000664 -0.000000212 -0.000000357 12 6 -0.000000887 -0.000000267 -0.000000493 13 6 -0.000000251 -0.000000338 -0.000000268 14 6 -0.000000279 0.000000032 -0.000000120 15 6 -0.000000184 0.000000329 0.000000082 16 6 -0.000000453 0.000000683 0.000000112 17 6 -0.000000378 0.000001013 0.000000269 18 6 -0.000000032 0.000000968 0.000000417 19 6 0.000000225 0.000000725 0.000000366 20 6 0.000000204 0.000000343 0.000000255 21 6 0.000000018 -0.000000030 -0.000000007 22 6 -0.000000050 -0.000000105 -0.000000044 23 6 -0.000000268 -0.000000180 -0.000000210 24 6 0.000000139 -0.000000177 -0.000000030 25 6 0.000000397 -0.000000238 0.000000065 26 6 0.000000286 -0.000000312 -0.000000007 27 6 0.000000549 -0.000000379 0.000000076 28 6 0.000000945 -0.000000357 0.000000256 29 6 0.000001068 -0.000000275 0.000000333 30 6 0.000000793 -0.000000227 0.000000238 31 6 0.000001204 -0.000000395 0.000000381 32 1 -0.000000654 -0.000000140 -0.000000341 33 1 -0.000001050 -0.000000319 -0.000000589 34 1 -0.000000758 0.000000698 -0.000000032 35 1 0.000000046 0.000001251 0.000000561 36 1 0.000000310 -0.000000056 0.000000117 37 1 -0.000000435 -0.000000204 -0.000000280 38 1 -0.000000016 -0.000000330 -0.000000143 39 1 0.000000462 -0.000000424 0.000000020 40 1 0.000001358 -0.000000260 0.000000476 41 1 0.000000880 -0.000000170 0.000000310 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000579 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000010 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= -2.64D-11 DEPred=-2.13D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.88787589D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002806 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 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0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00004 -0.00004 -3.09447 D80 0.04737 -0.00000 0.00000 -0.00004 -0.00004 0.04733 D81 0.05653 -0.00000 0.00000 -0.00004 -0.00004 0.05648 D82 -3.08486 -0.00000 0.00000 -0.00004 -0.00004 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.938817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522914 8 7 0 4.759210 7.181689 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158449 15.995529 11 6 0 5.252191 7.403804 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413918 3.174356 17 6 0 0.426765 8.133827 2.247580 18 6 0 0.414292 9.532600 2.229130 19 6 0 1.242967 10.213559 3.107059 20 6 0 2.014225 9.506324 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757075 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080226 6.424617 12.164957 27 6 0 0.738678 6.893829 13.426693 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770160 9.173893 12.576469 30 6 0 1.111151 8.694467 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478905 7.860739 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144099 6.332377 3.136369 35 1 0 -0.281983 10.036586 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614410 4.611563 9.978875 38 1 0 1.200845 5.356508 12.025051 39 1 0 0.594871 6.199625 14.246729 40 1 0 0.648869 10.238588 12.741200 41 1 0 1.257466 9.383463 10.496452 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720960 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940633 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929827 8.457951 7.343725 7.253719 27 C 6.079815 12.110953 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522702 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129184 38 H 4.404769 10.960961 8.844526 7.186479 7.080594 39 H 6.762144 12.963897 10.500013 9.468112 9.353788 40 H 7.178477 11.744776 8.248860 9.080057 9.046623 41 H 4.991981 9.460692 5.975842 6.636865 6.639390 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997686 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657750 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533179 9.463184 3.728838 4.841880 27 C 12.632749 11.758222 10.733208 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778775 2.843842 4.842468 31 C 14.456240 13.302934 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103007 7.856581 14.463837 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152617 10.589535 9.435369 4.086545 5.639627 39 H 13.423679 12.658939 11.586526 5.835936 3.498547 40 H 12.710127 11.288973 10.584218 4.868846 3.501103 41 H 10.255147 8.880135 8.145734 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533761 10.009443 8.122232 7.327448 8.305869 27 C 12.802696 11.334575 9.360038 8.589732 9.505041 28 C 13.076455 11.782454 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774228 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542053 5.707944 6.866737 38 H 11.501813 9.841141 8.166765 7.374751 8.443099 39 H 13.664614 12.114046 10.239157 9.476275 10.435221 40 H 12.512519 11.523814 9.152566 8.458810 9.015590 41 H 10.079250 9.076874 6.726589 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612396 7.703785 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045333 10.084780 10.431859 9.819780 8.784981 27 C 10.274659 11.251998 11.508855 10.852177 9.873014 28 C 10.517024 11.393831 11.480826 10.730039 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709085 12.735151 11.964340 11.117824 32 H 5.087662 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086725 10.193706 10.677943 10.154964 9.078639 39 H 11.153697 12.155204 12.472530 11.858496 10.868306 40 H 9.988837 10.704925 10.538361 9.652473 8.885885 41 H 7.582843 8.384244 8.311546 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529411 10.882544 11.446185 10.754739 9.384779 34 H 9.029285 10.313601 10.695872 9.865573 8.517195 35 H 11.285605 12.318061 12.237835 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468599 9.579065 8.554568 7.265391 43 H 7.692841 8.944022 9.302261 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297138 3.913834 0.000000 35 H 13.449737 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542906 9.258110 8.942271 11.559284 39 H 2.679547 14.679777 11.596380 11.124719 13.283133 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954588 8.963110 7.968237 9.091469 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562814 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492021 10.401407 8.889872 43 H 3.311283 6.023460 7.659286 9.766472 9.016688 41 42 43 41 H 0.000000 42 H 6.527401 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859950240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000039 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000110 -0.000000268 2 9 -0.000000661 0.000001295 0.000000273 3 9 0.000000427 0.000000026 0.000000193 4 8 -0.000000661 0.000000067 -0.000000247 5 1 -0.000000693 0.000000345 -0.000000154 6 7 -0.000000999 -0.000000224 -0.000000501 7 7 -0.000000340 -0.000000233 -0.000000273 8 7 -0.000000512 -0.000000305 -0.000000323 9 7 0.000000246 -0.000000146 0.000000058 10 7 0.000001434 -0.000000447 0.000000442 11 6 -0.000000668 -0.000000160 -0.000000384 12 6 -0.000000866 -0.000000292 -0.000000512 13 6 -0.000000239 -0.000000354 -0.000000240 14 6 -0.000000264 -0.000000003 -0.000000092 15 6 -0.000000178 0.000000430 0.000000081 16 6 -0.000000491 0.000000684 0.000000065 17 6 -0.000000400 0.000000939 0.000000241 18 6 -0.000000009 0.000001011 0.000000414 19 6 0.000000309 0.000000637 0.000000459 20 6 0.000000154 0.000000409 0.000000225 21 6 0.000000010 -0.000000051 -0.000000011 22 6 -0.000000042 -0.000000046 -0.000000072 23 6 -0.000000279 -0.000000155 -0.000000172 24 6 0.000000107 -0.000000188 -0.000000022 25 6 0.000000408 -0.000000250 0.000000076 26 6 0.000000296 -0.000000309 -0.000000024 27 6 0.000000565 -0.000000368 0.000000085 28 6 0.000000940 -0.000000344 0.000000246 29 6 0.000001046 -0.000000277 0.000000332 30 6 0.000000783 -0.000000232 0.000000254 31 6 0.000001223 -0.000000410 0.000000344 32 1 -0.000000652 -0.000000141 -0.000000348 33 1 -0.000001054 -0.000000298 -0.000000592 34 1 -0.000000754 0.000000694 -0.000000023 35 1 0.000000023 0.000001253 0.000000544 36 1 0.000000314 -0.000000055 0.000000104 37 1 -0.000000432 -0.000000204 -0.000000275 38 1 0.000000003 -0.000000328 -0.000000145 39 1 0.000000469 -0.000000423 0.000000023 40 1 0.000001349 -0.000000273 0.000000472 41 1 0.000000871 -0.000000170 0.000000304 42 1 0.000000044 -0.000000427 -0.000000165 43 1 -0.000000327 -0.000000570 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 0.000000013 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= 3.77D-11 DEPred=-2.94D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.41347445D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00006 0.00006 -3.09441 D80 0.04733 0.00000 0.00000 0.00006 0.00006 0.04739 D81 0.05648 0.00000 0.00000 0.00006 0.00006 0.05654 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-5.358366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178093 5.331333 7.730131 2 9 0 -0.352817 7.444812 1.377599 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678577 5.922073 5.014922 5 1 0 1.729863 5.728168 4.974032 6 7 0 5.251783 6.053650 1.657575 7 7 0 4.960976 8.133025 2.522922 8 7 0 4.759207 7.181675 3.479126 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252200 7.403788 1.456859 12 6 0 4.934359 5.954311 2.939274 13 6 0 4.383978 7.547939 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413933 3.174347 17 6 0 0.426776 8.133848 2.247568 18 6 0 0.414314 9.532621 2.229119 19 6 0 1.242990 10.213573 3.107053 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365800 24 6 0 1.630330 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080293 6.424621 12.164973 27 6 0 0.738748 6.893831 13.426710 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770099 9.173886 12.576458 30 6 0 1.111087 8.694463 11.319391 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478921 7.860722 0.503277 33 1 0 4.821107 5.044693 3.509838 34 1 0 1.144091 6.332392 3.136359 35 1 0 -0.281954 10.036613 1.560088 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614387 4.611565 9.978871 38 1 0 1.200967 5.356517 12.025077 39 1 0 0.594995 6.199630 14.246758 40 1 0 0.648758 10.238577 12.741179 41 1 0 1.257350 9.383456 10.496428 42 1 0 4.635619 8.596720 4.966892 43 1 0 4.951805 6.938765 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274543 10 N 9.379017 14.720980 11.618804 11.770279 11.680690 11 C 7.286915 5.605728 4.940635 4.634525 5.252148 12 C 5.562141 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862505 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633683 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202479 2.886050 2.998012 23 C 1.696432 8.490225 6.637304 4.468328 4.398301 24 C 2.575641 8.621226 6.095162 4.931405 4.900139 25 C 4.010474 9.852703 7.098532 6.394725 6.340078 26 C 4.697687 10.929868 8.457948 7.343725 7.253731 27 C 6.079813 12.110994 9.474138 8.687084 8.590043 28 C 6.791822 12.325324 9.328920 9.182231 9.104396 29 C 6.343071 11.387058 8.119342 8.449462 8.401845 30 C 5.033084 10.126395 6.915318 7.063250 7.031740 31 C 8.218716 13.638179 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267095 7.705294 5.243160 5.129186 38 H 4.404767 10.961022 8.844519 7.186478 7.080614 39 H 6.762142 12.963953 10.500011 9.468112 9.353804 40 H 7.178476 11.744753 8.248872 9.080057 9.046610 41 H 4.991981 9.460657 5.975854 6.636865 6.639372 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676117 13.794633 18 C 5.985901 4.766269 5.095837 6.925852 13.779615 19 C 5.956205 4.300385 4.657749 6.205518 12.996927 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445863 5.401555 26 C 11.311249 10.533161 9.463164 3.728837 4.841880 27 C 12.632732 11.758206 10.733190 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596655 29 C 12.208332 10.941683 10.131305 4.231625 3.518079 30 C 10.838355 9.618458 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103005 7.856591 14.463861 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898962 7.664336 3.347441 7.724819 38 H 11.152587 10.589505 9.435335 4.086542 5.639627 39 H 13.423655 12.658916 11.586499 5.835935 3.498547 40 H 12.710143 11.288993 10.584237 4.868849 3.501103 41 H 10.255166 8.880159 8.145758 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533745 10.009422 8.122209 7.327445 8.305882 27 C 12.802681 11.334556 9.360018 8.589730 9.505054 28 C 13.076452 11.782448 9.622233 8.875556 9.660752 29 C 12.118909 10.980986 8.700764 7.966992 8.645798 30 C 10.774237 9.610006 7.357425 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501784 9.841107 8.166728 7.374745 8.443116 39 H 13.664591 12.114019 10.239129 9.476272 10.435237 40 H 12.512537 11.523830 9.152586 8.458815 9.015587 41 H 10.079272 9.076895 6.726617 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311278 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457415 6.354259 25 C 7.921768 8.924998 9.178733 8.497325 7.470786 26 C 9.045357 10.084814 10.431893 9.819803 8.784993 27 C 10.274683 11.252031 11.508889 10.852201 9.873028 28 C 10.517035 11.393847 11.480844 10.730053 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114854 9.155384 8.352700 7.427916 31 C 11.879755 12.709101 12.735170 11.964356 11.117833 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086761 10.193755 10.677990 10.154994 9.078654 39 H 11.153730 12.155249 12.472575 11.858527 10.868322 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582822 8.384216 8.311520 7.435870 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675926 5.288492 6.624126 7.230802 8.677641 34 H 3.900276 4.641934 6.315944 6.646488 8.020032 35 H 6.056509 7.139850 9.260546 8.993843 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107873 43 H 2.760518 3.459557 5.192559 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546134 13.799248 14.025711 13.025326 11.694504 33 H 9.529389 10.882524 11.446177 10.754743 9.384785 34 H 9.029310 10.313624 10.695882 9.865568 8.517187 35 H 11.285645 12.318102 12.237856 11.100069 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889890 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316893 9.468577 9.579060 8.554581 7.265406 43 H 7.692806 8.943991 9.302251 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297138 3.913835 0.000000 35 H 13.449760 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071237 10.193290 38 H 4.586666 12.542879 9.258075 8.942308 11.559340 39 H 2.679547 14.679756 11.596351 11.124751 13.283188 40 H 2.681472 13.369777 11.384314 10.380569 11.221578 41 H 4.602936 10.954609 8.963129 7.968214 9.091438 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348204 4.666472 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491980 10.401374 8.889898 43 H 3.311284 6.023450 7.659230 9.766428 9.016714 41 42 43 41 H 0.000000 42 H 6.527436 0.000000 43 H 6.649711 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858258491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000053 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 900 537. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000086 -0.000000267 2 9 -0.000000668 0.000001285 0.000000262 3 9 0.000000404 0.000000022 0.000000184 4 8 -0.000000646 0.000000086 -0.000000252 5 1 -0.000000715 0.000000327 -0.000000172 6 7 -0.000000996 -0.000000216 -0.000000539 7 7 -0.000000369 -0.000000221 -0.000000245 8 7 -0.000000471 -0.000000290 -0.000000360 9 7 0.000000239 -0.000000109 0.000000036 10 7 0.000001442 -0.000000448 0.000000438 11 6 -0.000000665 -0.000000210 -0.000000348 12 6 -0.000000893 -0.000000262 -0.000000490 13 6 -0.000000251 -0.000000329 -0.000000265 14 6 -0.000000283 0.000000023 -0.000000112 15 6 -0.000000196 0.000000366 0.000000068 16 6 -0.000000447 0.000000677 0.000000121 17 6 -0.000000376 0.000001008 0.000000271 18 6 -0.000000029 0.000000988 0.000000427 19 6 0.000000237 0.000000680 0.000000380 20 6 0.000000237 0.000000375 0.000000273 21 6 0.000000020 -0.000000016 -0.000000005 22 6 -0.000000047 -0.000000114 -0.000000055 23 6 -0.000000270 -0.000000193 -0.000000206 24 6 0.000000143 -0.000000172 -0.000000015 25 6 0.000000396 -0.000000233 0.000000059 26 6 0.000000282 -0.000000316 0.000000017 27 6 0.000000543 -0.000000339 0.000000085 28 6 0.000000940 -0.000000342 0.000000277 29 6 0.000001062 -0.000000303 0.000000370 30 6 0.000000786 -0.000000210 0.000000253 31 6 0.000001226 -0.000000430 0.000000292 32 1 -0.000000654 -0.000000141 -0.000000342 33 1 -0.000001049 -0.000000318 -0.000000592 34 1 -0.000000759 0.000000694 -0.000000035 35 1 0.000000044 0.000001253 0.000000557 36 1 0.000000309 -0.000000063 0.000000119 37 1 -0.000000437 -0.000000216 -0.000000274 38 1 -0.000000016 -0.000000336 -0.000000145 39 1 0.000000465 -0.000000424 0.000000012 40 1 0.000001360 -0.000000268 0.000000469 41 1 0.000000882 -0.000000170 0.000000305 42 1 0.000000044 -0.000000429 -0.000000166 43 1 -0.000000328 -0.000000580 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 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 0.000000011 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= 5.00D-12 DEPred=-5.36D-12 R=-9.34D-01 Trust test=-9.34D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.98631737D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00004 -0.00004 -3.09445 D80 0.04739 -0.00000 0.00000 -0.00004 -0.00004 0.04735 D81 0.05654 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.698954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352824 7.444793 1.377611 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678591 5.922072 5.014924 5 1 0 1.729878 5.728162 4.974035 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426768 8.133833 2.247576 18 6 0 0.414298 9.532606 2.229127 19 6 0 1.242974 10.213563 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080246 6.424618 12.164962 27 6 0 0.738698 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770142 9.173891 12.576466 30 6 0 1.111133 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860733 0.503269 33 1 0 4.821120 5.044703 3.509834 34 1 0 1.144096 6.332381 3.136366 35 1 0 -0.281974 10.036594 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614404 4.611564 9.978874 38 1 0 1.200881 5.356511 12.025059 39 1 0 0.594907 6.199626 14.246737 40 1 0 0.648836 10.238585 12.741194 41 1 0 1.257432 9.383461 10.496445 42 1 0 4.635618 8.596730 4.966887 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232076 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720965 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929839 8.457950 7.343725 7.253723 27 C 6.079814 12.110965 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960979 8.844524 7.186479 7.080600 39 H 6.762143 12.963913 10.500012 9.468112 9.353793 40 H 7.178476 11.744769 8.248864 9.080057 9.046619 41 H 4.991981 9.460681 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311262 10.533174 9.463178 3.728837 4.841880 27 C 12.632744 11.758217 10.733203 4.873960 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941676 10.131299 4.231624 3.518079 30 C 10.838350 9.618450 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729321 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463844 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152608 10.589527 9.435359 4.086545 5.639627 39 H 13.423672 12.658932 11.586518 5.835936 3.498547 40 H 12.710132 11.288979 10.584224 4.868847 3.501103 41 H 10.255152 8.880142 8.145741 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093474 26 C 11.533757 10.009437 8.122226 7.327447 8.305873 27 C 12.802691 11.334569 9.360032 8.589732 9.505045 28 C 13.076454 11.782453 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501804 9.841131 8.166755 7.374749 8.443104 39 H 13.664607 12.114038 10.239149 9.476274 10.435226 40 H 12.512524 11.523819 9.152572 8.458811 9.015589 41 H 10.079256 9.076880 6.726597 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076881 7.457409 6.354256 25 C 7.921760 8.924989 9.178723 8.497317 7.470782 26 C 9.045340 10.084790 10.431869 9.819787 8.784984 27 C 10.274666 11.252007 11.508865 10.852184 9.873018 28 C 10.517027 11.393835 11.480831 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964345 11.117826 32 H 5.087662 5.351758 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086736 10.193720 10.677957 10.154973 9.078644 39 H 11.153706 12.155217 12.472543 11.858505 10.868310 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582837 8.384236 8.311538 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020025 35 H 6.056508 7.139846 9.260537 8.993834 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107878 43 H 2.760519 3.459561 5.192567 5.362190 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799258 14.025713 13.025319 11.694497 33 H 9.529404 10.882538 11.446182 10.754740 9.384780 34 H 9.029292 10.313607 10.695874 9.865571 8.517192 35 H 11.285616 12.318073 12.237841 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938403 37 H 2.889892 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316912 9.468593 9.579064 8.554572 7.265395 43 H 7.692831 8.944013 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449743 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542898 9.258100 8.942282 11.559301 39 H 2.679547 14.679771 11.596371 11.124728 13.283149 40 H 2.681472 13.369764 11.384304 10.380579 11.221590 41 H 4.602936 10.954594 8.963115 7.968230 9.091460 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492010 10.401398 8.889880 43 H 3.311284 6.023457 7.659270 9.766459 9.016696 41 42 43 41 H 0.000000 42 H 6.527411 0.000000 43 H 6.649685 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859617058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000038 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2491 1683. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000102 -0.000000257 2 9 -0.000000660 0.000001295 0.000000275 3 9 0.000000477 0.000000068 0.000000238 4 8 -0.000000657 0.000000083 -0.000000242 5 1 -0.000000702 0.000000335 -0.000000156 6 7 -0.000000996 -0.000000210 -0.000000522 7 7 -0.000000344 -0.000000255 -0.000000256 8 7 -0.000000511 -0.000000286 -0.000000324 9 7 0.000000251 -0.000000130 0.000000041 10 7 0.000001435 -0.000000449 0.000000437 11 6 -0.000000666 -0.000000174 -0.000000388 12 6 -0.000000869 -0.000000274 -0.000000502 13 6 -0.000000244 -0.000000364 -0.000000253 14 6 -0.000000264 0.000000033 -0.000000113 15 6 -0.000000183 0.000000353 0.000000079 16 6 -0.000000476 0.000000701 0.000000081 17 6 -0.000000381 0.000000991 0.000000255 18 6 -0.000000008 0.000000997 0.000000423 19 6 0.000000255 0.000000649 0.000000396 20 6 0.000000118 0.000000361 0.000000205 21 6 0.000000013 -0.000000061 -0.000000017 22 6 -0.000000047 -0.000000061 -0.000000055 23 6 -0.000000276 -0.000000176 -0.000000186 24 6 0.000000107 -0.000000187 -0.000000028 25 6 0.000000407 -0.000000244 0.000000080 26 6 0.000000292 -0.000000322 -0.000000009 27 6 0.000000560 -0.000000353 0.000000091 28 6 0.000000935 -0.000000350 0.000000271 29 6 0.000001046 -0.000000283 0.000000343 30 6 0.000000788 -0.000000218 0.000000241 31 6 0.000001227 -0.000000414 0.000000330 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001054 -0.000000308 -0.000000587 34 1 -0.000000756 0.000000703 -0.000000022 35 1 0.000000038 0.000001244 0.000000559 36 1 0.000000313 -0.000000051 0.000000107 37 1 -0.000000432 -0.000000205 -0.000000272 38 1 0.000000002 -0.000000330 -0.000000150 39 1 0.000000469 -0.000000423 0.000000016 40 1 0.000001352 -0.000000268 0.000000469 41 1 0.000000873 -0.000000172 0.000000303 42 1 0.000000046 -0.000000429 -0.000000164 43 1 -0.000000325 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000008 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= -6.37D-12 DEPred=-2.70D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.44895002D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00004 0.00004 -3.09442 D80 0.04735 0.00000 0.00000 0.00004 0.00004 0.04738 D81 0.05650 0.00000 0.00000 0.00004 0.00004 0.05654 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.251044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178094 5.331333 7.730131 2 9 0 -0.352818 7.444811 1.377600 3 9 0 2.907627 10.175719 4.807867 4 8 0 2.678578 5.922073 5.014922 5 1 0 1.729864 5.728167 4.974032 6 7 0 5.251783 6.053651 1.657575 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181676 3.479126 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058483 9.158443 15.995535 11 6 0 5.252199 7.403789 1.456859 12 6 0 4.934360 5.954312 2.939274 13 6 0 4.383978 7.547940 4.830526 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413932 3.174347 17 6 0 0.426775 8.133847 2.247568 18 6 0 0.414313 9.532620 2.229120 19 6 0 1.242988 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175579 7.115837 7.593915 23 6 0 1.757060 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080289 6.424621 12.164972 27 6 0 0.738744 6.893831 13.426709 28 6 0 0.581027 8.273687 13.639512 29 6 0 0.770103 9.173886 12.576459 30 6 0 1.111091 8.694463 11.319392 31 6 0 0.228229 8.761942 14.939586 32 1 0 5.478920 7.860723 0.503276 33 1 0 4.821108 5.044693 3.509837 34 1 0 1.144091 6.332391 3.136360 35 1 0 -0.281955 10.036612 1.560089 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614388 4.611565 9.978871 38 1 0 1.200960 5.356516 12.025076 39 1 0 0.594988 6.199629 14.246756 40 1 0 0.648764 10.238578 12.741180 41 1 0 1.257357 9.383457 10.496430 42 1 0 4.635619 8.596721 4.966892 43 1 0 4.951806 6.938766 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766963 4.229280 4.274543 10 N 9.379017 14.720978 11.618803 11.770279 11.680689 11 C 7.286916 5.605727 4.940635 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398301 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852702 7.098531 6.394726 6.340078 26 C 4.697687 10.929866 8.457949 7.343725 7.253731 27 C 6.079814 12.110991 9.474138 8.687085 8.590043 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126395 6.915318 7.063250 7.031741 31 C 8.218716 13.638178 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961019 8.844520 7.186478 7.080613 39 H 6.762142 12.963949 10.500011 9.468112 9.353803 40 H 7.178476 11.744754 8.248871 9.080057 9.046611 41 H 4.991981 9.460658 5.975853 6.636865 6.639373 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132026 16 C 4.560272 3.911295 3.607674 5.631029 12.997697 17 C 5.287345 4.542553 4.603621 6.676117 13.794632 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996926 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004701 6.821095 2.312073 7.791438 24 C 8.896543 8.058384 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311250 10.533163 9.463165 3.728837 4.841880 27 C 12.632734 11.758207 10.733191 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208332 10.941683 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856590 14.463859 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664336 3.347441 7.724820 38 H 11.152589 10.589507 9.435337 4.086543 5.639627 39 H 13.423656 12.658917 11.586501 5.835935 3.498547 40 H 12.710142 11.288992 10.584236 4.868849 3.501103 41 H 10.255165 8.880158 8.145756 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531234 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009424 8.122211 7.327445 8.305881 27 C 12.802682 11.334558 9.360019 8.589731 9.505053 28 C 13.076452 11.782449 9.622233 8.875556 9.660752 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774237 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192344 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501786 9.841109 8.166731 7.374745 8.443115 39 H 13.664593 12.114021 10.239130 9.476272 10.435236 40 H 12.512536 11.523829 9.152585 8.458815 9.015587 41 H 10.079270 9.076893 6.726615 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708982 8.311278 7.857964 6.714191 24 C 6.612403 7.703796 8.076889 7.457414 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045356 10.084812 10.431890 9.819802 8.784992 27 C 10.274682 11.252029 11.508886 10.852199 9.873027 28 C 10.517035 11.393846 11.480842 10.730052 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245314 9.114854 9.155384 8.352699 7.427915 31 C 11.879754 12.709100 12.735168 11.964354 11.117832 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873686 7.743910 38 H 9.086759 10.193752 10.677987 10.154992 9.078653 39 H 11.153728 12.155246 12.472572 11.858525 10.868321 40 H 9.988825 10.704908 10.538347 9.652467 8.885885 41 H 7.582823 8.384217 8.311521 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624126 7.230802 8.677642 34 H 3.900276 4.641934 6.315944 6.646488 8.020031 35 H 6.056509 7.139850 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192559 5.362183 6.677253 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799249 14.025711 13.025325 11.694504 33 H 9.529390 10.882525 11.446178 10.754743 9.384785 34 H 9.029309 10.313623 10.695881 9.865568 8.517188 35 H 11.285642 12.318099 12.237855 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316895 9.468578 9.579060 8.554580 7.265405 43 H 7.692808 8.943993 9.302252 8.487193 7.160055 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297137 3.913835 0.000000 35 H 13.449758 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233191 7.071236 10.193289 38 H 4.586665 12.542881 9.258077 8.942306 11.559337 39 H 2.679547 14.679757 11.596353 11.124749 13.283184 40 H 2.681472 13.369776 11.384313 10.380569 11.221578 41 H 4.602936 10.954608 8.963128 7.968215 9.091440 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130475 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491983 10.401377 8.889897 43 H 3.311284 6.023451 7.659234 9.766431 9.016713 41 42 43 41 H 0.000000 42 H 6.527434 0.000000 43 H 6.649709 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858472933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2860 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1780 1235. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000084 -0.000000259 2 9 -0.000000668 0.000001283 0.000000262 3 9 0.000000445 0.000000053 0.000000217 4 8 -0.000000644 0.000000086 -0.000000251 5 1 -0.000000717 0.000000327 -0.000000170 6 7 -0.000000995 -0.000000205 -0.000000540 7 7 -0.000000366 -0.000000233 -0.000000237 8 7 -0.000000478 -0.000000280 -0.000000362 9 7 0.000000238 -0.000000115 0.000000044 10 7 0.000001444 -0.000000454 0.000000420 11 6 -0.000000664 -0.000000212 -0.000000358 12 6 -0.000000890 -0.000000265 -0.000000484 13 6 -0.000000251 -0.000000337 -0.000000272 14 6 -0.000000279 0.000000033 -0.000000120 15 6 -0.000000185 0.000000333 0.000000081 16 6 -0.000000454 0.000000680 0.000000110 17 6 -0.000000374 0.000001020 0.000000272 18 6 -0.000000025 0.000000983 0.000000423 19 6 0.000000224 0.000000689 0.000000367 20 6 0.000000194 0.000000356 0.000000245 21 6 0.000000020 -0.000000027 -0.000000015 22 6 -0.000000051 -0.000000116 -0.000000041 23 6 -0.000000267 -0.000000185 -0.000000204 24 6 0.000000140 -0.000000181 -0.000000023 25 6 0.000000396 -0.000000235 0.000000064 26 6 0.000000283 -0.000000318 0.000000002 27 6 0.000000546 -0.000000367 0.000000077 28 6 0.000000943 -0.000000355 0.000000264 29 6 0.000001069 -0.000000283 0.000000344 30 6 0.000000794 -0.000000221 0.000000240 31 6 0.000001210 -0.000000403 0.000000361 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000318 -0.000000591 34 1 -0.000000759 0.000000697 -0.000000032 35 1 0.000000046 0.000001249 0.000000563 36 1 0.000000310 -0.000000055 0.000000119 37 1 -0.000000436 -0.000000206 -0.000000278 38 1 -0.000000016 -0.000000331 -0.000000145 39 1 0.000000462 -0.000000425 0.000000018 40 1 0.000001360 -0.000000261 0.000000474 41 1 0.000000882 -0.000000171 0.000000309 42 1 0.000000045 -0.000000427 -0.000000164 43 1 -0.000000325 -0.000000580 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000486 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 0.000000011 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= 3.64D-12 DEPred=-2.25D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.93933552D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05654 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.958133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377617 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547952 4.830521 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414291 9.532599 2.229131 19 6 0 1.242966 10.213559 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080225 6.424617 12.164957 27 6 0 0.738676 6.893830 13.426693 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770162 9.173893 12.576469 30 6 0 1.111153 8.694467 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144099 6.332377 3.136369 35 1 0 -0.281984 10.036585 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200843 5.356508 12.025051 39 1 0 0.594868 6.199625 14.246728 40 1 0 0.648871 10.238588 12.741200 41 1 0 1.257469 9.383464 10.496452 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951820 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618798 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929826 8.457951 7.343725 7.253719 27 C 6.079815 12.110952 9.474138 8.687085 8.590033 28 C 6.791824 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129184 38 H 4.404769 10.960960 8.844526 7.186479 7.080593 39 H 6.762144 12.963895 10.500013 9.468112 9.353788 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460692 5.975842 6.636865 6.639390 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632750 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778775 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639626 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710127 11.288972 10.584218 4.868846 3.501103 41 H 10.255146 8.880134 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009443 8.122233 7.327448 8.305869 27 C 12.802696 11.334576 9.360039 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645797 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841142 8.166767 7.374751 8.443099 39 H 13.664615 12.114047 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458809 9.015590 41 H 10.079249 9.076873 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178719 8.497314 7.470780 26 C 9.045332 10.084779 10.431858 9.819779 8.784980 27 C 10.274659 11.251997 11.508854 10.852176 9.873014 28 C 10.517024 11.393830 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964340 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578447 9.258262 8.873679 7.743906 38 H 9.086724 10.193705 10.677942 10.154963 9.078639 39 H 11.153696 12.155202 12.472529 11.858495 10.868305 40 H 9.988837 10.704925 10.538361 9.652473 8.885885 41 H 7.582844 8.384244 8.311546 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384779 34 H 9.029285 10.313600 10.695872 9.865573 8.517195 35 H 11.285604 12.318060 12.237834 11.100070 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468600 9.579065 8.554568 7.265390 43 H 7.692842 8.944023 9.302262 8.487183 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297137 3.913834 0.000000 35 H 13.449736 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542907 9.258111 8.942270 11.559283 39 H 2.679547 14.679778 11.596381 11.124718 13.283132 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954587 8.963109 7.968237 9.091470 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492022 10.401408 8.889871 43 H 3.311283 6.023461 7.659287 9.766473 9.016688 41 42 43 41 H 0.000000 42 H 6.527400 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860084041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000051 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000498 -0.000000106 -0.000000273 2 9 -0.000000660 0.000001296 0.000000275 3 9 0.000000443 0.000000035 0.000000206 4 8 -0.000000664 0.000000071 -0.000000246 5 1 -0.000000691 0.000000345 -0.000000152 6 7 -0.000000998 -0.000000225 -0.000000506 7 7 -0.000000338 -0.000000244 -0.000000268 8 7 -0.000000517 -0.000000301 -0.000000323 9 7 0.000000250 -0.000000140 0.000000047 10 7 0.000001430 -0.000000443 0.000000452 11 6 -0.000000667 -0.000000154 -0.000000390 12 6 -0.000000865 -0.000000288 -0.000000506 13 6 -0.000000237 -0.000000358 -0.000000238 14 6 -0.000000263 0.000000001 -0.000000089 15 6 -0.000000179 0.000000427 0.000000079 16 6 -0.000000492 0.000000690 0.000000062 17 6 -0.000000395 0.000000943 0.000000244 18 6 -0.000000004 0.000001019 0.000000417 19 6 0.000000310 0.000000615 0.000000460 20 6 0.000000126 0.000000406 0.000000206 21 6 0.000000010 -0.000000058 -0.000000014 22 6 -0.000000041 -0.000000041 -0.000000074 23 6 -0.000000279 -0.000000163 -0.000000169 24 6 0.000000102 -0.000000189 -0.000000020 25 6 0.000000408 -0.000000248 0.000000079 26 6 0.000000293 -0.000000316 -0.000000012 27 6 0.000000563 -0.000000344 0.000000093 28 6 0.000000935 -0.000000341 0.000000259 29 6 0.000001040 -0.000000290 0.000000350 30 6 0.000000782 -0.000000222 0.000000257 31 6 0.000001237 -0.000000426 0.000000301 32 1 -0.000000652 -0.000000141 -0.000000349 33 1 -0.000001055 -0.000000298 -0.000000592 34 1 -0.000000754 0.000000696 -0.000000021 35 1 0.000000023 0.000001251 0.000000545 36 1 0.000000315 -0.000000056 0.000000102 37 1 -0.000000433 -0.000000207 -0.000000271 38 1 0.000000007 -0.000000329 -0.000000148 39 1 0.000000471 -0.000000423 0.000000017 40 1 0.000001350 -0.000000276 0.000000468 41 1 0.000000871 -0.000000171 0.000000301 42 1 0.000000044 -0.000000429 -0.000000165 43 1 -0.000000326 -0.000000569 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000485 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 0.000000014 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= 1.09D-11 DEPred=-4.96D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.26286198D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004239 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 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0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09447 0.00000 0.00000 0.00007 0.00007 -3.09441 D80 0.04733 0.00000 0.00000 0.00006 0.00006 0.04739 D81 0.05648 0.00000 0.00000 0.00007 0.00007 0.05655 D82 -3.08491 0.00000 0.00000 0.00007 0.00007 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.705324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178091 5.331333 7.730131 2 9 0 -0.352817 7.444815 1.377598 3 9 0 2.907629 10.175719 4.807867 4 8 0 2.678575 5.922073 5.014921 5 1 0 1.729861 5.728169 4.974032 6 7 0 5.251783 6.053648 1.657576 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181674 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058481 9.158442 15.995536 11 6 0 5.252200 7.403787 1.456860 12 6 0 4.934358 5.954310 2.939274 13 6 0 4.383977 7.547938 4.830526 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980877 8.110986 4.082102 16 6 0 1.171941 7.413934 3.174346 17 6 0 0.426777 8.133850 2.247567 18 6 0 0.414316 9.532623 2.229118 19 6 0 1.242992 10.213574 3.107053 20 6 0 2.014239 9.506331 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593914 23 6 0 1.757058 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080299 6.424621 12.164974 27 6 0 0.738755 6.893832 13.426712 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770093 9.173885 12.576457 30 6 0 1.111081 8.694462 11.319390 31 6 0 0.228230 8.761941 14.939586 32 1 0 5.478922 7.860720 0.503278 33 1 0 4.821105 5.044691 3.509838 34 1 0 1.144090 6.332393 3.136358 35 1 0 -0.281951 10.036616 1.560087 36 1 0 2.512606 8.915723 6.589206 37 1 0 1.614384 4.611566 9.978871 38 1 0 1.200979 5.356518 12.025080 39 1 0 0.595007 6.199630 14.246761 40 1 0 0.648747 10.238576 12.741177 41 1 0 1.257339 9.383455 10.496426 42 1 0 4.635619 8.596719 4.966893 43 1 0 4.951804 6.938764 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715016 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720981 11.618804 11.770279 11.680689 11 C 7.286915 5.605727 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109280 2.356723 3.648076 2.807724 2.528231 17 C 6.401540 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633682 2.380172 4.910992 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852704 7.098532 6.394726 6.340078 26 C 4.697687 10.929872 8.457948 7.343725 7.253732 27 C 6.079813 12.110998 9.474138 8.687085 8.590044 28 C 6.791822 12.325325 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401844 30 C 5.033084 10.126394 6.915319 7.063250 7.031739 31 C 8.218716 13.638181 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267097 7.705294 5.243160 5.129186 38 H 4.404767 10.961028 8.844519 7.186478 7.080616 39 H 6.762142 12.963958 10.500010 9.468113 9.353805 40 H 7.178476 11.744750 8.248873 9.080057 9.046609 41 H 4.991981 9.460653 5.975855 6.636865 6.639370 42 H 4.933322 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123803 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676118 13.794634 18 C 5.985901 4.766269 5.095837 6.925853 13.779616 19 C 5.956205 4.300385 4.657749 6.205519 12.996928 20 C 5.277268 3.567314 3.633363 5.090814 12.186712 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859110 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445864 5.401555 26 C 11.311247 10.533160 9.463162 3.728837 4.841880 27 C 12.632731 11.758205 10.733189 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231625 3.518079 30 C 10.838356 9.618459 8.778786 2.843845 4.842468 31 C 14.456235 13.302931 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022338 34 H 4.374658 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856591 14.463863 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664336 3.347441 7.724819 38 H 11.152585 10.589502 9.435332 4.086542 5.639627 39 H 13.423653 12.658913 11.586497 5.835935 3.498547 40 H 12.710145 11.288995 10.584239 4.868849 3.501102 41 H 10.255168 8.880162 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300146 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902265 24 C 9.063239 7.617456 5.678452 4.816679 5.815368 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533743 10.009421 8.122207 7.327445 8.305883 27 C 12.802679 11.334555 9.360016 8.589730 9.505055 28 C 13.076452 11.782448 9.622233 8.875556 9.660753 29 C 12.118910 10.980986 8.700765 7.966993 8.645798 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452293 13.192343 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501781 9.841104 8.166725 7.374744 8.443118 39 H 13.664589 12.114017 10.239126 9.476271 10.435239 40 H 12.512538 11.523832 9.152588 8.458816 9.015586 41 H 10.079274 9.076897 6.726619 5.981330 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509815 7.708983 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354259 25 C 7.921768 8.925000 9.178735 8.497326 7.470787 26 C 9.045360 10.084817 10.431896 9.819805 8.784994 27 C 10.274685 11.252034 11.508892 10.852203 9.873029 28 C 10.517036 11.393848 11.480845 10.730054 9.831538 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427915 31 C 11.879756 12.709103 12.735171 11.964357 11.117834 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372285 8.578459 9.258274 8.873687 7.743910 38 H 9.086765 10.193759 10.677994 10.154997 9.078656 39 H 11.153733 12.155253 12.472579 11.858530 10.868323 40 H 9.988823 10.704906 10.538345 9.652466 8.885885 41 H 7.582820 8.384213 8.311517 7.435868 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900329 10.063744 11.410329 33 H 4.675926 5.288492 6.624125 7.230801 8.677641 34 H 3.900276 4.641935 6.315945 6.646489 8.020033 35 H 6.056509 7.139851 9.260547 8.993844 10.036167 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106367 5.912716 7.107873 43 H 2.760518 3.459557 5.192558 5.362181 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025711 13.025327 11.694505 33 H 9.529387 10.882522 11.446177 10.754744 9.384786 34 H 9.029312 10.313626 10.695882 9.865567 8.517187 35 H 11.285649 12.318105 12.237858 11.100068 9.949166 36 H 6.272662 7.347522 7.338257 6.241008 4.938408 37 H 2.889891 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316891 9.468575 9.579059 8.554582 7.265407 43 H 7.692803 8.943988 9.302250 8.487195 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297138 3.913835 0.000000 35 H 13.449762 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614812 10.736784 7.233190 7.071238 10.193291 38 H 4.586665 12.542877 9.258072 8.942312 11.559346 39 H 2.679547 14.679754 11.596349 11.124754 13.283193 40 H 2.681472 13.369778 11.384315 10.380567 11.221576 41 H 4.602936 10.954611 8.963131 7.968212 9.091435 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678927 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491976 10.401371 8.889901 43 H 3.311284 6.023450 7.659225 9.766424 9.016717 41 42 43 41 H 0.000000 42 H 6.527439 0.000000 43 H 6.649715 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858210703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000059 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3258 1119. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2913 545. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000081 -0.000000246 2 9 -0.000000669 0.000001281 0.000000260 3 9 0.000000457 0.000000068 0.000000231 4 8 -0.000000636 0.000000099 -0.000000249 5 1 -0.000000729 0.000000318 -0.000000175 6 7 -0.000000993 -0.000000193 -0.000000557 7 7 -0.000000374 -0.000000236 -0.000000230 8 7 -0.000000469 -0.000000270 -0.000000362 9 7 0.000000236 -0.000000104 0.000000041 10 7 0.000001449 -0.000000458 0.000000411 11 6 -0.000000662 -0.000000236 -0.000000350 12 6 -0.000000894 -0.000000252 -0.000000485 13 6 -0.000000258 -0.000000334 -0.000000278 14 6 -0.000000283 0.000000053 -0.000000138 15 6 -0.000000192 0.000000287 0.000000078 16 6 -0.000000433 0.000000685 0.000000135 17 6 -0.000000363 0.000001056 0.000000282 18 6 -0.000000033 0.000000970 0.000000430 19 6 0.000000185 0.000000715 0.000000321 20 6 0.000000203 0.000000322 0.000000249 21 6 0.000000024 -0.000000024 -0.000000016 22 6 -0.000000055 -0.000000135 -0.000000028 23 6 -0.000000264 -0.000000197 -0.000000221 24 6 0.000000149 -0.000000178 -0.000000027 25 6 0.000000393 -0.000000230 0.000000061 26 6 0.000000280 -0.000000320 0.000000007 27 6 0.000000541 -0.000000375 0.000000075 28 6 0.000000943 -0.000000361 0.000000273 29 6 0.000001075 -0.000000278 0.000000341 30 6 0.000000798 -0.000000219 0.000000230 31 6 0.000001202 -0.000000396 0.000000376 32 1 -0.000000655 -0.000000141 -0.000000338 33 1 -0.000001049 -0.000000328 -0.000000588 34 1 -0.000000760 0.000000700 -0.000000035 35 1 0.000000058 0.000001245 0.000000572 36 1 0.000000308 -0.000000054 0.000000123 37 1 -0.000000436 -0.000000206 -0.000000280 38 1 -0.000000023 -0.000000332 -0.000000144 39 1 0.000000459 -0.000000425 0.000000016 40 1 0.000001363 -0.000000255 0.000000475 41 1 0.000000885 -0.000000171 0.000000312 42 1 0.000000046 -0.000000428 -0.000000164 43 1 -0.000000324 -0.000000583 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000486 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 0.000000019 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= -4.55D-13 DEPred=-6.71D-12 R= 6.78D-02 Trust test= 6.78D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.58088774D-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: 0.42697 0.57303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002430 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 3.38204 -0.00000 -0.00000 0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 -0.00000 0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 -0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 -0.00000 0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 0.00000 -0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 0.00000 2.64314 R25 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 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0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-8.103968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178105 5.331332 7.730133 2 9 0 -0.352823 7.444797 1.377608 3 9 0 2.907620 10.175719 4.807865 4 8 0 2.678588 5.922072 5.014923 5 1 0 1.729874 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657570 7 7 0 4.960971 8.133033 2.522917 8 7 0 4.759209 7.181683 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995532 11 6 0 5.252195 7.403797 1.456854 12 6 0 4.934365 5.954319 2.939270 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413925 3.174352 17 6 0 0.426770 8.133836 2.247574 18 6 0 0.414302 9.532609 2.229125 19 6 0 1.242977 10.213566 3.107057 20 6 0 2.014231 9.506327 3.991425 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757068 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080257 6.424619 12.164964 27 6 0 0.738710 6.893830 13.426701 28 6 0 0.581024 8.273689 13.639510 29 6 0 0.770133 9.173890 12.576464 30 6 0 1.111122 8.694465 11.319398 31 6 0 0.228224 8.761945 14.939583 32 1 0 5.478912 7.860732 0.503271 33 1 0 4.821117 5.044700 3.509834 34 1 0 1.144095 6.332384 3.136365 35 1 0 -0.281970 10.036598 1.560096 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614399 4.611564 9.978873 38 1 0 1.200901 5.356512 12.025063 39 1 0 0.594927 6.199627 14.246742 40 1 0 0.648818 10.238583 12.741190 41 1 0 1.257413 9.383460 10.496441 42 1 0 4.635618 8.596728 4.966889 43 1 0 4.951813 6.938774 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715015 8 N 5.306316 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379017 14.720968 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490218 6.637305 4.468328 4.398299 24 C 2.575641 8.621219 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929846 8.457950 7.343725 7.253725 27 C 6.079814 12.110972 9.474138 8.687085 8.590038 28 C 6.791823 12.325313 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126400 6.915314 7.063251 7.031745 31 C 8.218716 13.638168 10.574952 10.609808 10.524777 32 H 8.337909 5.911564 5.522702 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021201 35 H 8.140077 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705295 5.243160 5.129185 38 H 4.404768 10.960989 8.844523 7.186479 7.080603 39 H 6.762143 12.963922 10.500012 9.468113 9.353795 40 H 7.178476 11.744765 8.248865 9.080057 9.046617 41 H 4.991981 9.460676 5.975847 6.636865 6.639381 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132022 16 C 4.560271 3.911296 3.607674 5.631026 12.997691 17 C 5.287344 4.542554 4.603621 6.676113 13.794623 18 C 5.985901 4.766270 5.095838 6.925847 13.779604 19 C 5.956205 4.300385 4.657749 6.205515 12.996918 20 C 5.277267 3.567314 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058386 7.012673 1.343980 6.877137 25 C 10.320428 9.368626 8.378149 2.445863 5.401555 26 C 11.311259 10.533171 9.463175 3.728837 4.841880 27 C 12.632742 11.758215 10.733200 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778779 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660301 6.103006 7.856585 14.463848 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664339 3.347441 7.724822 38 H 11.152604 10.589522 9.435354 4.086544 5.639627 39 H 13.423668 12.658928 11.586514 5.835936 3.498547 40 H 12.710135 11.288982 10.584227 4.868847 3.501103 41 H 10.255156 8.880146 8.145745 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655277 23 C 8.856054 7.184082 5.630653 4.760318 5.902262 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533754 10.009434 8.122222 7.327447 8.305875 27 C 12.802689 11.334567 9.360029 8.589732 9.505047 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700758 7.966991 8.645798 30 C 10.774232 9.610001 7.357419 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707944 6.866739 38 H 11.501800 9.841126 8.166749 7.374748 8.443107 39 H 13.664604 12.114034 10.239144 9.476273 10.435228 40 H 12.512527 11.523822 9.152575 8.458812 9.015588 41 H 10.079260 9.076883 6.726601 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326479 23 C 6.509809 7.708977 8.311273 7.857960 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924991 9.178725 8.497319 7.470783 26 C 9.045344 10.084795 10.431874 9.819790 8.784986 27 C 10.274670 11.252013 11.508870 10.852188 9.873020 28 C 10.517029 11.393838 11.480834 10.730045 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879748 12.709092 12.735159 11.964347 11.117828 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578452 9.258267 8.873682 7.743908 38 H 9.086742 10.193728 10.677964 10.154978 9.078646 39 H 11.153712 12.155224 12.472550 11.858510 10.868313 40 H 9.988831 10.704916 10.538354 9.652470 8.885885 41 H 7.582833 8.384231 8.311534 7.435878 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315940 6.646484 8.020027 35 H 6.056508 7.139847 9.260539 8.993836 10.036156 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974081 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912720 7.107877 43 H 2.760519 3.459560 5.192565 5.362188 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546142 13.799256 14.025712 13.025321 11.694499 33 H 9.529401 10.882535 11.446182 10.754741 9.384782 34 H 9.029297 10.313611 10.695876 9.865570 8.517191 35 H 11.285623 12.318079 12.237844 11.100069 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316907 9.468589 9.579063 8.554574 7.265398 43 H 7.692825 8.944008 9.302257 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085427 5.297138 3.913835 0.000000 35 H 13.449747 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736787 7.233195 7.071233 10.193283 38 H 4.586665 12.542894 9.258095 8.942288 11.559310 39 H 2.679547 14.679768 11.596367 11.124734 13.283158 40 H 2.681472 13.369766 11.384306 10.380576 11.221587 41 H 4.602936 10.954597 8.963119 7.968226 9.091455 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492003 10.401392 8.889884 43 H 3.311284 6.023456 7.659261 9.766452 9.016700 41 42 43 41 H 0.000000 42 H 6.527417 0.000000 43 H 6.649691 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859274057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000502 -0.000000100 -0.000000248 2 9 -0.000000663 0.000001289 0.000000269 3 9 0.000000451 0.000000053 0.000000220 4 8 -0.000000648 0.000000081 -0.000000248 5 1 -0.000000710 0.000000334 -0.000000163 6 7 -0.000000997 -0.000000209 -0.000000524 7 7 -0.000000353 -0.000000232 -0.000000254 8 7 -0.000000496 -0.000000291 -0.000000340 9 7 0.000000238 -0.000000138 0.000000068 10 7 0.000001444 -0.000000457 0.000000414 11 6 -0.000000665 -0.000000195 -0.000000371 12 6 -0.000000878 -0.000000276 -0.000000501 13 6 -0.000000246 -0.000000348 -0.000000256 14 6 -0.000000271 0.000000017 -0.000000116 15 6 -0.000000178 0.000000357 0.000000085 16 6 -0.000000473 0.000000685 0.000000086 17 6 -0.000000384 0.000000989 0.000000261 18 6 -0.000000023 0.000000981 0.000000415 19 6 0.000000254 0.000000692 0.000000398 20 6 0.000000166 0.000000365 0.000000230 21 6 0.000000016 -0.000000042 -0.000000011 22 6 -0.000000049 -0.000000086 -0.000000049 23 6 -0.000000273 -0.000000162 -0.000000194 24 6 0.000000127 -0.000000185 -0.000000034 25 6 0.000000402 -0.000000246 0.000000069 26 6 0.000000294 -0.000000310 -0.000000027 27 6 0.000000563 -0.000000407 0.000000071 28 6 0.000000946 -0.000000360 0.000000237 29 6 0.000001061 -0.000000256 0.000000306 30 6 0.000000791 -0.000000239 0.000000233 31 6 0.000001195 -0.000000376 0.000000429 32 1 -0.000000654 -0.000000140 -0.000000344 33 1 -0.000001052 -0.000000311 -0.000000590 34 1 -0.000000756 0.000000696 -0.000000027 35 1 0.000000038 0.000001251 0.000000556 36 1 0.000000311 -0.000000050 0.000000112 37 1 -0.000000432 -0.000000197 -0.000000283 38 1 -0.000000007 -0.000000324 -0.000000142 39 1 0.000000465 -0.000000424 0.000000028 40 1 0.000001352 -0.000000259 0.000000478 41 1 0.000000874 -0.000000171 0.000000311 42 1 0.000000045 -0.000000424 -0.000000165 43 1 -0.000000326 -0.000000575 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000485 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 0.000000007 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= -8.64D-12 DEPred=-8.10D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.10376572D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000654 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 -0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 -0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 0.00000 0.00000 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D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09444 0.00000 0.00000 0.00001 0.00001 -3.09443 D80 0.04735 0.00000 0.00000 0.00001 0.00001 0.04736 D81 0.05651 0.00000 0.00000 0.00001 0.00001 0.05652 D82 -3.08488 0.00000 0.00000 0.00001 0.00001 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? 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=-1.716429D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331332 7.730133 2 9 0 -0.352821 7.444802 1.377606 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729871 5.728165 4.974034 6 7 0 5.251784 6.053656 1.657572 7 7 0 4.960972 8.133030 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413928 3.174350 17 6 0 0.426772 8.133840 2.247572 18 6 0 0.414306 9.532613 2.229123 19 6 0 1.242981 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080268 6.424620 12.164967 27 6 0 0.738722 6.893831 13.426704 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770122 9.173888 12.576462 30 6 0 1.111111 8.694464 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478915 7.860728 0.503273 33 1 0 4.821114 5.044698 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281965 10.036603 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614395 4.611564 9.978872 38 1 0 1.200922 5.356514 12.025067 39 1 0 0.594948 6.199628 14.246747 40 1 0 0.648799 10.238581 12.741187 41 1 0 1.257393 9.383459 10.496437 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252147 12 C 5.562143 5.710925 5.041782 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340078 26 C 4.697688 10.929853 8.457949 7.343725 7.253727 27 C 6.079814 12.110979 9.474138 8.687085 8.590040 28 C 6.791823 12.325317 9.328918 9.182231 9.104396 29 C 6.343071 11.387060 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987844 6.089048 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960999 8.844522 7.186478 7.080606 39 H 6.762143 12.963932 10.500011 9.468113 9.353798 40 H 7.178476 11.744761 8.248867 9.080057 9.046615 41 H 4.991981 9.460669 5.975849 6.636865 6.639378 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911295 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925849 13.779607 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320427 9.368626 8.378148 2.445863 5.401555 26 C 11.311256 10.533168 9.463172 3.728837 4.841880 27 C 12.632739 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231624 3.518079 30 C 10.838352 9.618454 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856587 14.463852 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898964 7.664338 3.347441 7.724821 38 H 11.152599 10.589517 9.435348 4.086544 5.639627 39 H 13.423664 12.658924 11.586510 5.835936 3.498547 40 H 12.710137 11.288985 10.584230 4.868848 3.501103 41 H 10.255159 8.880150 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009430 8.122218 7.327446 8.305877 27 C 12.802686 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312684 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542050 5.707943 6.866740 38 H 11.501795 9.841120 8.166743 7.374747 8.443110 39 H 13.664600 12.114029 10.239139 9.476273 10.435231 40 H 12.512530 11.523824 9.152578 8.458813 9.015588 41 H 10.079263 9.076887 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045348 10.084801 10.431880 9.819794 8.784988 27 C 10.274674 11.252018 11.508876 10.852192 9.873022 28 C 10.517031 11.393841 11.480837 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086748 10.193736 10.677972 10.154983 9.078649 39 H 11.153717 12.155232 12.472558 11.858515 10.868316 40 H 9.988829 10.704913 10.538351 9.652469 8.885885 41 H 7.582830 8.384226 8.311529 7.435875 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063746 11.410330 33 H 4.675926 5.288493 6.624129 7.230805 8.677644 34 H 3.900276 4.641933 6.315941 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760518 3.459559 5.192563 5.362186 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025322 11.694501 33 H 9.529397 10.882532 11.446180 10.754742 9.384783 34 H 9.029301 10.313615 10.695878 9.865569 8.517190 35 H 11.285630 12.318086 12.237848 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579062 8.554576 7.265400 43 H 7.692819 8.944003 9.302255 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085429 5.297137 3.913835 0.000000 35 H 13.449751 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736786 7.233194 7.071234 10.193285 38 H 4.586665 12.542889 9.258088 8.942294 11.559319 39 H 2.679547 14.679764 11.596362 11.124739 13.283167 40 H 2.681472 13.369770 11.384309 10.380574 11.221584 41 H 4.602936 10.954601 8.963122 7.968223 9.091449 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491996 10.401387 8.889888 43 H 3.311284 6.023454 7.659251 9.766445 9.016705 41 42 43 41 H 0.000000 42 H 6.527423 0.000000 43 H 6.649698 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858935713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2867 1381. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000453 -0.000000143 -0.000000432 2 9 -0.000000632 0.000001337 0.000000320 3 9 0.000000403 -0.000000008 0.000000156 4 8 -0.000000601 0.000000082 -0.000000258 5 1 -0.000000751 0.000000334 -0.000000151 6 7 -0.000000998 -0.000000213 -0.000000528 7 7 -0.000000361 -0.000000225 -0.000000256 8 7 -0.000000482 -0.000000287 -0.000000351 9 7 0.000000221 0.000000084 0.000000083 10 7 0.000001440 -0.000000451 0.000000430 11 6 -0.000000666 -0.000000191 -0.000000364 12 6 -0.000000878 -0.000000277 -0.000000500 13 6 -0.000000256 -0.000000359 -0.000000282 14 6 -0.000000190 -0.000000028 -0.000000266 15 6 -0.000000289 0.000000557 -0.000000018 16 6 -0.000000509 0.000000663 0.000000067 17 6 -0.000000319 0.000001145 0.000000277 18 6 0.000000202 0.000001397 0.000000653 19 6 0.000000202 -0.000000426 0.000000369 20 6 0.000000026 0.000000836 0.000000081 21 6 0.000000071 0.000000031 -0.000000159 22 6 -0.000000076 -0.000000213 0.000000002 23 6 -0.000000309 -0.000000197 -0.000000043 24 6 0.000000098 -0.000000305 0.000000124 25 6 0.000000397 -0.000000223 0.000000079 26 6 0.000000284 -0.000000310 0.000000004 27 6 0.000000556 -0.000000419 0.000000070 28 6 0.000000947 -0.000000353 0.000000237 29 6 0.000001066 -0.000000246 0.000000313 30 6 0.000000792 -0.000000226 0.000000241 31 6 0.000001197 -0.000000381 0.000000420 32 1 -0.000000655 -0.000000142 -0.000000342 33 1 -0.000001052 -0.000000317 -0.000000586 34 1 -0.000000752 0.000000687 -0.000000025 35 1 0.000000059 0.000001194 0.000000596 36 1 0.000000304 0.000000047 0.000000133 37 1 -0.000000446 -0.000000269 -0.000000238 38 1 -0.000000015 -0.000000350 -0.000000152 39 1 0.000000453 -0.000000427 0.000000030 40 1 0.000001362 -0.000000257 0.000000483 41 1 0.000000888 -0.000000157 0.000000298 42 1 0.000000041 -0.000000404 -0.000000154 43 1 -0.000000320 -0.000000591 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000082 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 Trust test= 0.00D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.65487915D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004196 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53976 R15 2.19928 -0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 0.00000 0.00000 -0.03948 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09187 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09450 D80 0.04736 -0.00000 0.00000 -0.00006 -0.00006 0.04730 D81 0.05652 -0.00000 0.00000 -0.00007 -0.00007 0.05645 D82 -3.08487 -0.00000 0.00000 -0.00007 -0.00007 -3.08493 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.265200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178127 5.331330 7.730138 2 9 0 -0.352835 7.444772 1.377627 3 9 0 2.907611 10.175720 4.807861 4 8 0 2.678607 5.922071 5.014926 5 1 0 1.729895 5.728155 4.974042 6 7 0 5.251787 6.053674 1.657561 7 7 0 4.960962 8.133047 2.522908 8 7 0 4.759212 7.181696 3.479115 9 7 0 1.858176 7.717753 8.755144 10 7 0 -0.058505 9.158454 15.995524 11 6 0 5.252186 7.403813 1.456844 12 6 0 4.934375 5.954333 2.939262 13 6 0 4.383988 7.547956 4.830517 14 6 0 2.867219 7.325246 5.116054 15 6 0 1.980875 8.110975 4.082109 16 6 0 1.171939 7.413912 3.174362 17 6 0 0.426759 8.133817 2.247588 18 6 0 0.414281 9.532590 2.229137 19 6 0 1.242957 10.213551 3.107063 20 6 0 2.014222 9.506320 3.991427 21 6 0 2.512163 7.838985 6.463635 22 6 0 2.175599 7.115834 7.593919 23 6 0 1.757084 5.490073 9.365805 24 6 0 1.630341 6.838443 9.745695 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080194 6.424616 12.164951 27 6 0 0.738643 6.893829 13.426685 28 6 0 0.581017 8.273693 13.639505 29 6 0 0.770188 9.173896 12.576473 30 6 0 1.111181 8.694469 11.319409 31 6 0 0.228212 8.761951 14.939577 32 1 0 5.478895 7.860748 0.503259 33 1 0 4.821137 5.044714 3.509827 34 1 0 1.144101 6.332371 3.136376 35 1 0 -0.281999 10.036574 1.560113 36 1 0 2.512615 8.915722 6.589208 37 1 0 1.614422 4.611561 9.978878 38 1 0 1.200787 5.356504 12.025040 39 1 0 0.594810 6.199624 14.246716 40 1 0 0.648919 10.238593 12.741208 41 1 0 1.257521 9.383466 10.496462 42 1 0 4.635619 8.596740 4.966882 43 1 0 4.951827 6.938788 5.537268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157289 0.000000 3 F 5.704381 5.463981 0.000000 4 O 2.823443 4.973751 4.264838 0.000000 5 H 2.820363 4.496525 4.603853 0.969190 0.000000 6 N 6.844367 5.781462 5.693049 4.232077 4.848581 7 N 6.535215 5.479218 3.689142 4.038281 4.715014 8 N 5.306322 5.533397 3.762735 2.876506 3.677547 9 N 2.616872 7.706546 4.766966 4.229281 4.274540 10 N 9.379020 14.720946 11.618799 11.770281 11.680685 11 C 7.286922 5.605730 4.940629 4.634524 5.252147 12 C 5.562151 5.710928 5.041779 3.065600 3.802654 13 C 4.264628 5.862643 3.014190 2.363437 3.221255 14 C 3.359164 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556631 16 C 5.109271 2.356723 3.648076 2.807724 2.528228 17 C 6.401529 1.356237 4.108405 4.197714 3.862503 18 C 7.143020 2.381705 3.644191 5.091526 4.872275 19 C 6.788478 3.633681 2.380172 4.910991 4.882775 20 C 5.606725 4.084714 1.383042 3.786265 3.914193 21 C 2.829124 5.850734 2.891071 2.408531 2.699339 22 C 1.789697 6.718888 4.202482 2.886051 2.998009 23 C 1.696432 8.490205 6.637308 4.468331 4.398296 24 C 2.575641 8.621205 6.095165 4.931407 4.900135 25 C 4.010475 9.852677 7.098533 6.394727 6.340073 26 C 4.697690 10.929805 8.457955 7.343727 7.253712 27 C 6.079816 12.110931 9.474142 8.687086 8.590026 28 C 6.791825 12.325293 9.328917 9.182232 9.104391 29 C 6.343072 11.387063 8.119333 8.449463 8.401852 30 C 5.033085 10.126406 6.915311 7.063252 7.031750 31 C 8.218719 13.638147 10.574951 10.609809 10.524773 32 H 8.337913 5.911567 5.522697 5.652894 6.212153 33 H 4.987853 6.089051 5.627939 2.761433 3.488093 34 H 4.813932 2.563484 4.546995 2.460082 2.021199 35 H 8.140070 2.599184 4.554211 6.134334 5.853640 36 H 3.776436 6.126587 2.217389 3.386424 3.658141 37 H 2.427480 9.267076 7.705298 5.243162 5.129181 38 H 4.404771 10.960930 8.844533 7.186482 7.080583 39 H 6.762145 12.963867 10.500018 9.468114 9.353779 40 H 7.178477 11.744783 8.248857 9.080057 9.046625 41 H 4.991981 9.460705 5.975839 6.636866 6.639395 42 H 4.933331 6.252555 2.346162 3.314522 4.083144 43 H 3.884072 6.760034 3.897252 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041234 6.974275 6.044820 0.000000 10 N 15.601796 14.413809 13.556492 7.627082 0.000000 11 C 1.364977 1.324042 2.093308 8.055001 15.577401 12 C 1.324152 2.218299 1.352236 6.811544 14.340893 13 C 3.612977 2.449549 1.449561 4.670252 12.123813 14 C 4.389104 3.429389 2.505956 3.796736 11.414174 15 C 4.561774 3.363408 2.991040 4.691156 12.132013 16 C 4.560273 3.911297 3.607676 5.631019 12.997678 17 C 5.287346 4.542555 4.603623 6.676104 13.794605 18 C 5.985902 4.766270 5.095839 6.925838 13.779583 19 C 5.956202 4.300383 4.657748 6.205508 12.996902 20 C 5.277265 3.567311 3.633362 5.090808 12.186695 21 C 5.813022 4.648915 3.793233 2.386087 9.960233 22 C 6.769894 5.874361 4.859116 1.345923 8.930313 23 C 8.482195 8.004710 6.821106 2.312074 7.791442 24 C 8.896552 8.058392 7.012680 1.343981 6.877138 25 C 10.320435 9.368631 8.378156 2.445863 5.401555 26 C 11.311279 10.533189 9.463196 3.728839 4.841880 27 C 12.632760 11.758231 10.733219 4.873961 3.516092 28 C 13.050348 11.949160 11.040077 5.079093 2.596655 29 C 12.208323 10.941669 10.131293 4.231622 3.518079 30 C 10.838345 9.618442 8.778771 2.843841 4.842469 31 C 14.456245 13.302936 12.424546 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012417 16.503245 33 H 2.152755 3.245206 2.138100 6.590723 14.022353 34 H 4.374661 4.264647 3.729324 5.830930 13.220843 35 H 6.818781 5.660303 6.103008 7.856574 14.463821 36 H 6.325782 4.810590 4.210312 2.560215 9.754402 37 H 9.195348 8.898970 7.664347 3.347442 7.724827 38 H 11.152635 10.589552 9.435388 4.086547 5.639626 39 H 13.423694 12.658952 11.586541 5.835937 3.498547 40 H 12.710121 11.288963 10.584210 4.868844 3.501103 41 H 10.255138 8.880124 8.145723 2.483461 5.658819 42 H 4.218821 2.508758 2.056958 4.778885 11.999220 43 H 3.990680 3.242329 2.081369 4.531246 11.807009 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368530 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427006 4.042470 3.616362 2.579148 1.401527 17 C 4.943980 5.054421 4.761767 3.851978 2.404427 18 C 5.341672 5.808567 5.144368 4.384468 2.812243 19 C 5.166407 5.638763 4.465620 3.875123 2.432296 20 C 4.618340 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673353 2.501100 1.485249 2.455180 22 C 6.871099 5.534054 3.563720 2.581086 3.655274 23 C 8.856060 7.184091 5.630661 4.760320 5.902259 24 C 9.063247 7.617467 5.678464 4.816681 5.815360 25 C 10.428738 9.044113 6.999578 6.188549 7.093470 26 C 11.533772 10.009455 8.122245 7.327451 8.305863 27 C 12.802705 11.334587 9.360049 8.589735 9.505035 28 C 13.076458 11.782460 9.622243 8.875556 9.660741 29 C 12.118896 10.980978 8.700751 7.966988 8.645796 30 C 10.774224 9.609995 7.357409 6.590907 7.312684 31 C 14.452298 13.192355 10.997152 10.272783 11.017269 32 H 1.081439 3.140865 4.474575 5.327803 5.010680 33 H 3.156880 1.079711 2.863834 3.405670 4.218596 34 H 4.565653 3.814177 3.852874 2.806077 2.181292 35 H 6.129380 6.765892 6.217733 5.469332 3.897306 36 H 6.011013 5.287424 2.909607 2.196711 2.686245 37 H 9.677554 7.898184 6.542058 5.707945 6.866736 38 H 11.501829 9.841160 8.166785 7.374756 8.443092 39 H 13.664627 12.114062 10.239173 9.476278 10.435213 40 H 12.512510 11.523808 9.152557 8.458807 9.015590 41 H 10.079240 9.076865 6.726577 5.981320 6.579241 42 H 3.758137 3.344071 1.087134 2.183160 2.840151 43 H 4.117805 2.778325 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390132 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801348 2.393777 1.386061 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577178 4.712843 5.019997 4.303024 3.023204 22 C 4.541879 5.716466 6.141973 5.531504 4.326478 23 C 6.509802 7.708967 8.311263 7.857953 6.714187 24 C 6.612391 7.703779 8.076872 7.457402 6.354253 25 C 7.921752 8.924977 9.178711 8.497308 7.470777 26 C 9.045320 10.084763 10.431842 9.819768 8.784975 27 C 10.274647 11.251980 11.508838 10.852165 9.873009 28 C 10.517017 11.393821 11.480815 10.730031 9.831524 29 C 9.573852 10.386798 10.359666 9.538035 8.681079 30 C 8.245320 9.114862 9.155389 8.352700 7.427913 31 C 11.879735 12.709074 12.735139 11.964331 11.117819 32 H 5.087663 5.351759 5.605713 5.500785 5.184514 33 H 4.363746 5.517823 6.418846 6.299402 5.293076 34 H 1.082566 2.133011 3.405455 3.882549 3.400321 35 H 3.405597 2.143698 1.089219 2.179418 3.386013 36 H 3.964091 4.879737 4.877883 3.927050 2.710289 37 H 7.372272 8.578443 9.258258 8.873675 7.743905 38 H 9.086708 10.193682 10.677921 10.154949 9.078633 39 H 11.153681 12.155181 12.472507 11.858481 10.868298 40 H 9.988840 10.704929 10.538365 9.652474 8.885884 41 H 7.582851 8.384254 8.311555 7.435891 6.550051 42 H 4.075449 5.032232 5.117690 4.193227 2.941186 43 H 4.482925 5.720694 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542684 2.237050 1.406585 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046154 4.751003 3.027667 2.515296 1.405304 27 C 7.247259 6.011264 4.415711 3.787860 2.428447 28 C 7.443885 6.358652 5.234137 4.280512 2.804902 29 C 6.494864 5.571054 4.985269 3.769285 2.428571 30 C 5.125734 4.183820 3.808138 2.488159 1.405995 31 C 8.826658 7.775649 6.641504 5.713341 4.237749 32 H 6.657931 7.857742 9.900338 10.063751 11.410335 33 H 4.675927 5.288498 6.624141 7.230815 8.677655 34 H 3.900273 4.641927 6.315932 6.646475 8.020017 35 H 6.056505 7.139840 9.260527 8.993822 10.036138 36 H 1.084034 2.088688 4.473857 3.880323 4.940238 37 H 4.855836 3.503475 1.080737 2.239114 2.945527 38 H 6.229899 4.866244 2.720080 2.752467 2.169807 39 H 8.181693 6.899134 5.067310 4.662575 3.411030 40 H 6.974075 6.211036 5.930415 4.636519 3.411703 41 H 4.497027 3.796022 4.084907 2.679513 2.152736 42 H 2.706201 3.891799 6.106380 5.912728 7.107885 43 H 2.760520 3.459566 5.192577 5.362200 6.677271 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546158 13.799270 14.025715 13.025312 11.694490 33 H 9.529425 10.882557 11.446192 10.754739 9.384778 34 H 9.029272 10.313588 10.695865 9.865572 8.517196 35 H 11.285583 12.318039 12.237821 11.100067 9.949173 36 H 6.272667 7.347525 7.338254 6.240998 4.938398 37 H 2.889893 4.226478 5.280088 5.317437 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316932 9.468611 9.579069 8.554563 7.265385 43 H 7.692860 8.944040 9.302269 8.487180 7.160037 31 32 33 34 35 31 C 0.000000 32 H 15.387953 0.000000 33 H 12.866701 4.171588 0.000000 34 H 12.085415 5.297139 3.913838 0.000000 35 H 13.449722 6.248124 7.400139 4.270771 0.000000 36 H 8.658568 6.852047 5.458623 4.524222 5.861567 37 H 6.614821 10.736792 7.233205 7.071225 10.193271 38 H 4.586665 12.542921 9.258131 8.942252 11.559256 39 H 2.679547 14.679789 11.596397 11.124702 13.283104 40 H 2.681472 13.369749 11.384295 10.380587 11.221600 41 H 4.602936 10.954578 8.963103 7.968244 9.091480 42 H 10.904457 4.601817 3.843737 4.546297 6.153223 43 H 10.678945 5.144808 2.777610 4.542115 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551794 0.000000 38 H 6.628514 2.216487 0.000000 39 H 8.348209 4.666475 2.452326 0.000000 40 H 6.562809 6.342410 4.965103 4.310772 0.000000 41 H 4.130458 4.813144 4.307689 4.963913 2.478008 42 H 2.690881 7.080211 8.492043 10.401424 8.889860 43 H 3.311284 6.023467 7.659315 9.766496 9.016678 41 42 43 41 H 0.000000 42 H 6.527385 0.000000 43 H 6.649659 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098727 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859393232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000059 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2175 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000548 -0.000000024 -0.000000086 2 9 -0.000000723 0.000001219 0.000000196 3 9 0.000000517 0.000000094 0.000000291 4 8 -0.000000734 0.000000134 -0.000000226 5 1 -0.000000634 0.000000338 -0.000000164 6 7 -0.000000987 -0.000000206 -0.000000539 7 7 -0.000000331 -0.000000233 -0.000000272 8 7 -0.000000507 -0.000000324 -0.000000347 9 7 0.000000256 -0.000000315 0.000000073 10 7 0.000001435 -0.000000452 0.000000431 11 6 -0.000000666 -0.000000193 -0.000000391 12 6 -0.000000879 -0.000000272 -0.000000479 13 6 -0.000000238 -0.000000318 -0.000000152 14 6 -0.000000368 -0.000000062 -0.000000028 15 6 -0.000000070 0.000000271 0.000000190 16 6 -0.000000430 0.000000674 0.000000099 17 6 -0.000000426 0.000000802 0.000000247 18 6 -0.000000207 0.000000730 0.000000190 19 6 0.000000395 0.000001548 0.000000528 20 6 0.000000197 0.000000015 0.000000304 21 6 -0.000000043 -0.000000112 0.000000194 22 6 0.000000002 0.000000024 -0.000000186 23 6 -0.000000242 -0.000000150 -0.000000314 24 6 0.000000133 -0.000000069 -0.000000184 25 6 0.000000408 -0.000000254 0.000000071 26 6 0.000000303 -0.000000318 -0.000000065 27 6 0.000000557 -0.000000334 0.000000112 28 6 0.000000943 -0.000000366 0.000000228 29 6 0.000001040 -0.000000279 0.000000353 30 6 0.000000791 -0.000000260 0.000000241 31 6 0.000001230 -0.000000413 0.000000326 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001052 -0.000000284 -0.000000596 34 1 -0.000000764 0.000000714 -0.000000020 35 1 -0.000000016 0.000001292 0.000000497 36 1 0.000000323 -0.000000147 0.000000081 37 1 -0.000000418 -0.000000134 -0.000000326 38 1 0.000000009 -0.000000301 -0.000000137 39 1 0.000000477 -0.000000418 0.000000017 40 1 0.000001344 -0.000000283 0.000000467 41 1 0.000000859 -0.000000181 0.000000321 42 1 0.000000046 -0.000000453 -0.000000180 43 1 -0.000000331 -0.000000556 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001548 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000075 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= -1.46D-11 DEPred=-9.27D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.32245814D-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: 0.39533 0.60467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 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 3.38204 -0.00000 -0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 0.00000 2.50228 R9 2.57731 0.00000 -0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 0.00000 2.50208 R11 2.55536 -0.00000 -0.00000 0.00000 -0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53976 -0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 -0.00000 0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 -0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 -0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 0.00000 -0.00000 2.61423 R32 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 -0.00000 0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 -0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 -0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 -0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 -0.00000 0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 -0.00000 0.00000 1.90802 A3 1.78914 0.00000 -0.00000 0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 -0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 -0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 0.00000 1.91404 A21 1.83111 0.00000 -0.00000 0.00000 0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 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-0.00331 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.106808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178112 5.331332 7.730135 2 9 0 -0.352827 7.444790 1.377615 3 9 0 2.907619 10.175719 4.807863 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974038 6 7 0 5.251785 6.053663 1.657567 7 7 0 4.960968 8.133037 2.522914 8 7 0 4.759210 7.181686 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058495 9.158449 15.995529 11 6 0 5.252192 7.403802 1.456851 12 6 0 4.934368 5.954323 2.939267 13 6 0 4.383983 7.547948 4.830521 14 6 0 2.867212 7.325246 5.116054 15 6 0 1.980876 8.110979 4.082106 16 6 0 1.171940 7.413922 3.174355 17 6 0 0.426766 8.133831 2.247578 18 6 0 0.414296 9.532604 2.229129 19 6 0 1.242972 10.213561 3.107059 20 6 0 2.014229 9.506325 3.991425 21 6 0 2.512156 7.838986 6.463633 22 6 0 2.175590 7.115836 7.593917 23 6 0 1.757073 5.490074 9.365803 24 6 0 1.630336 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080239 6.424618 12.164961 27 6 0 0.738691 6.893830 13.426696 28 6 0 0.581022 8.273690 13.639508 29 6 0 0.770148 9.173891 12.576466 30 6 0 1.111139 8.694466 11.319401 31 6 0 0.228220 8.761947 14.939581 32 1 0 5.478907 7.860736 0.503267 33 1 0 4.821123 5.044704 3.509832 34 1 0 1.144096 6.332380 3.136368 35 1 0 -0.281978 10.036592 1.560102 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614406 4.611563 9.978875 38 1 0 1.200869 5.356510 12.025057 39 1 0 0.594894 6.199626 14.246735 40 1 0 0.648846 10.238586 12.741195 41 1 0 1.257443 9.383462 10.496447 42 1 0 4.635619 8.596731 4.966886 43 1 0 4.951817 6.938778 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704379 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820364 4.496526 4.603852 0.969190 0.000000 6 N 6.844363 5.781461 5.693051 4.232077 4.848582 7 N 6.535212 5.479217 3.689145 4.038281 4.715015 8 N 5.306318 5.533396 3.762736 2.876506 3.677547 9 N 2.616872 7.706553 4.766965 4.229280 4.274541 10 N 9.379018 14.720961 11.618801 11.770280 11.680687 11 C 7.286919 5.605729 4.940631 4.634524 5.252148 12 C 5.562147 5.710926 5.041780 3.065601 3.802654 13 C 4.264624 5.862643 3.014191 2.363437 3.221256 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556632 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356237 4.108405 4.197714 3.862504 18 C 7.143025 2.381705 3.644191 5.091526 4.872276 19 C 6.788481 3.633681 2.380172 4.910991 4.882776 20 C 5.606726 4.084714 1.383042 3.786265 3.914193 21 C 2.829124 5.850735 2.891070 2.408531 2.699339 22 C 1.789697 6.718892 4.202481 2.886051 2.998010 23 C 1.696432 8.490214 6.637307 4.468330 4.398298 24 C 2.575641 8.621214 6.095164 4.931406 4.900137 25 C 4.010475 9.852689 7.098532 6.394727 6.340075 26 C 4.697689 10.929834 8.457952 7.343726 7.253720 27 C 6.079815 12.110960 9.474140 8.687086 8.590034 28 C 6.791824 12.325307 9.328918 9.182232 9.104393 29 C 6.343072 11.387060 8.119337 8.449463 8.401849 30 C 5.033084 10.126401 6.915314 7.063251 7.031745 31 C 8.218717 13.638161 10.574953 10.609809 10.524775 32 H 8.337910 5.911566 5.522700 5.652895 6.212155 33 H 4.987848 6.089050 5.627940 2.761433 3.488094 34 H 4.813935 2.563484 4.546995 2.460082 2.021201 35 H 8.140075 2.599184 4.554211 6.134334 5.853641 36 H 3.776436 6.126587 2.217388 3.386423 3.658140 37 H 2.427481 9.267085 7.705296 5.243161 5.129183 38 H 4.404769 10.960972 8.844527 7.186480 7.080596 39 H 6.762144 12.963906 10.500015 9.468114 9.353790 40 H 7.178476 11.744769 8.248864 9.080057 9.046618 41 H 4.991981 9.460683 5.975846 6.636866 6.639384 42 H 4.933327 6.252554 2.346162 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389105 3.429389 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991040 4.691158 12.132019 16 C 4.560273 3.911296 3.607675 5.631024 12.997687 17 C 5.287345 4.542554 4.603622 6.676110 13.794618 18 C 5.985902 4.766270 5.095838 6.925845 13.779597 19 C 5.956203 4.300384 4.657748 6.205512 12.996913 20 C 5.277266 3.567313 3.633362 5.090811 12.186702 21 C 5.813022 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311265 10.533177 9.463182 3.728838 4.841880 27 C 12.632747 11.758220 10.733206 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596655 29 C 12.208327 10.941676 10.131299 4.231623 3.518079 30 C 10.838350 9.618449 8.778777 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374660 4.264646 3.729323 5.830935 13.220851 35 H 6.818780 5.660302 6.103007 7.856582 14.463839 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898967 7.664342 3.347441 7.724824 38 H 11.152613 10.589531 9.435364 4.086545 5.639627 39 H 13.423676 12.658936 11.586522 5.835936 3.498547 40 H 12.710131 11.288977 10.584222 4.868846 3.501103 41 H 10.255151 8.880140 8.145739 2.483464 5.658819 42 H 4.218821 2.508758 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531240 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831496 2.579158 1.572265 0.000000 16 C 4.427006 4.042469 3.616362 2.579148 1.401527 17 C 4.943979 5.054420 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144368 4.384468 2.812243 19 C 5.166409 5.638764 4.465620 3.875123 2.432297 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563717 2.581085 3.655276 23 C 8.856056 7.184086 5.630656 4.760319 5.902261 24 C 9.063244 7.617462 5.678459 4.816680 5.815363 25 C 10.428735 9.044108 6.999573 6.188549 7.093474 26 C 11.533759 10.009441 8.122229 7.327448 8.305872 27 C 12.802694 11.334573 9.360035 8.589733 9.505044 28 C 13.076455 11.782455 9.622239 8.875556 9.660746 29 C 12.118902 10.980981 8.700757 7.966990 8.645797 30 C 10.774230 9.610000 7.357417 6.590909 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218596 34 H 4.565652 3.814176 3.852873 2.806077 2.181292 35 H 6.129379 6.765891 6.217732 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677550 7.898178 6.542053 5.707944 6.866739 38 H 11.501808 9.841136 8.166760 7.374751 8.443103 39 H 13.664611 12.114042 10.239153 9.476275 10.435224 40 H 12.512523 11.523818 9.152570 8.458811 9.015589 41 H 10.079254 9.076879 6.726595 5.981324 6.579236 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801348 2.393778 1.386061 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303025 3.023204 22 C 4.541882 5.716470 6.141976 5.531507 4.326479 23 C 6.509807 7.708974 8.311270 7.857958 6.714189 24 C 6.612397 7.703787 8.076880 7.457408 6.354255 25 C 7.921759 8.924987 9.178721 8.497316 7.470781 26 C 9.045337 10.084786 10.431865 9.819784 8.784983 27 C 10.274663 11.252003 11.508861 10.852181 9.873017 28 C 10.517025 11.393833 11.480828 10.730041 9.831530 29 C 9.573851 10.386797 10.359667 9.538037 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427914 31 C 11.879744 12.709086 12.735153 11.964342 11.117825 32 H 5.087663 5.351759 5.605713 5.500787 5.184516 33 H 4.363746 5.517822 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882550 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372278 8.578450 9.258265 8.873680 7.743908 38 H 9.086732 10.193715 10.677952 10.154969 9.078643 39 H 11.153703 12.155212 12.472538 11.858502 10.868309 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582838 8.384237 8.311539 7.435882 6.550048 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542684 2.237050 1.406585 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183821 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315938 6.646481 8.020024 35 H 6.056507 7.139845 9.260535 8.993831 10.036150 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662574 3.411030 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497031 3.796024 4.084905 2.679513 2.152736 42 H 2.706201 3.891797 6.106374 5.912723 7.107880 43 H 2.760519 3.459562 5.192569 5.362192 6.677263 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546147 13.799260 14.025713 13.025319 11.694497 33 H 9.529409 10.882542 11.446185 10.754741 9.384781 34 H 9.029289 10.313604 10.695872 9.865570 8.517192 35 H 11.285611 12.318067 12.237837 11.100068 9.949170 36 H 6.272665 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226476 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316915 9.468596 9.579065 8.554571 7.265394 43 H 7.692835 8.944018 9.302261 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085423 5.297139 3.913836 0.000000 35 H 13.449739 6.248123 7.400138 4.270772 0.000000 36 H 8.658570 6.852048 5.458623 4.524222 5.861568 37 H 6.614817 10.736789 7.233199 7.071230 10.193280 38 H 4.586665 12.542902 9.258106 8.942277 11.559294 39 H 2.679547 14.679774 11.596376 11.124724 13.283142 40 H 2.681472 13.369762 11.384304 10.380578 11.221590 41 H 4.602936 10.954592 8.963115 7.968231 9.091461 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678937 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216488 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562815 6.342406 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963914 2.478008 42 H 2.690881 7.080206 8.492014 10.401402 8.889877 43 H 3.311284 6.023460 7.659277 9.766465 9.016695 41 42 43 41 H 0.000000 42 H 6.527408 0.000000 43 H 6.649683 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858785156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2864 149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000535 -0.000000038 -0.000000119 2 9 -0.000000701 0.000001236 0.000000215 3 9 0.000000516 0.000000112 0.000000293 4 8 -0.000000677 0.000000113 -0.000000237 5 1 -0.000000691 0.000000322 -0.000000174 6 7 -0.000000989 -0.000000197 -0.000000559 7 7 -0.000000358 -0.000000255 -0.000000226 8 7 -0.000000494 -0.000000280 -0.000000351 9 7 0.000000245 -0.000000248 0.000000058 10 7 0.000001443 -0.000000457 0.000000413 11 6 -0.000000662 -0.000000218 -0.000000380 12 6 -0.000000888 -0.000000246 -0.000000470 13 6 -0.000000242 -0.000000337 -0.000000236 14 6 -0.000000323 0.000000037 -0.000000033 15 6 -0.000000084 0.000000201 0.000000184 16 6 -0.000000440 0.000000668 0.000000107 17 6 -0.000000406 0.000000961 0.000000262 18 6 -0.000000155 0.000000759 0.000000286 19 6 0.000000260 0.000001343 0.000000387 20 6 0.000000208 0.000000082 0.000000272 21 6 -0.000000022 -0.000000079 0.000000101 22 6 -0.000000024 -0.000000059 -0.000000106 23 6 -0.000000239 -0.000000169 -0.000000323 24 6 0.000000148 -0.000000092 -0.000000139 25 6 0.000000402 -0.000000248 0.000000067 26 6 0.000000286 -0.000000315 -0.000000022 27 6 0.000000547 -0.000000359 0.000000087 28 6 0.000000944 -0.000000375 0.000000253 29 6 0.000001063 -0.000000277 0.000000339 30 6 0.000000799 -0.000000237 0.000000234 31 6 0.000001214 -0.000000400 0.000000363 32 1 -0.000000653 -0.000000139 -0.000000345 33 1 -0.000001051 -0.000000316 -0.000000589 34 1 -0.000000761 0.000000704 -0.000000029 35 1 0.000000031 0.000001273 0.000000538 36 1 0.000000316 -0.000000121 0.000000097 37 1 -0.000000426 -0.000000161 -0.000000305 38 1 -0.000000011 -0.000000313 -0.000000140 39 1 0.000000465 -0.000000418 0.000000013 40 1 0.000001355 -0.000000266 0.000000474 41 1 0.000000875 -0.000000178 0.000000320 42 1 0.000000045 -0.000000447 -0.000000172 43 1 -0.000000329 -0.000000566 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000052 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= 1.27D-11 DEPred=-1.11D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.88875768D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 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0.04732 D81 0.05649 -0.00000 0.00000 -0.00002 -0.00002 0.05647 D82 -3.08489 -0.00000 0.00000 -0.00002 -0.00002 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.041799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331332 7.730136 2 9 0 -0.352828 7.444779 1.377618 3 9 0 2.907611 10.175719 4.807864 4 8 0 2.678600 5.922071 5.014926 5 1 0 1.729887 5.728158 4.974038 6 7 0 5.251787 6.053670 1.657565 7 7 0 4.960966 8.133043 2.522912 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995528 11 6 0 5.252190 7.403808 1.456849 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171941 7.413915 3.174357 17 6 0 0.426763 8.133822 2.247582 18 6 0 0.414288 9.532595 2.229132 19 6 0 1.242962 10.213556 3.107060 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080214 6.424617 12.164954 27 6 0 0.738664 6.893829 13.426690 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770172 9.173894 12.576471 30 6 0 1.111164 8.694468 11.319406 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478902 7.860743 0.503265 33 1 0 4.821129 5.044710 3.509830 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281989 10.036580 1.560105 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200822 5.356507 12.025046 39 1 0 0.594847 6.199624 14.246723 40 1 0 0.648890 10.238590 12.741204 41 1 0 1.257488 9.383465 10.496457 42 1 0 4.635617 8.596736 4.966885 43 1 0 4.951821 6.938785 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844365 5.781459 5.693051 4.232077 4.848580 7 N 6.535213 5.479216 3.689146 4.038282 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634525 5.252146 12 C 5.562148 5.710924 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381706 3.644191 5.091526 4.872275 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637304 4.468329 4.398298 24 C 2.575641 8.621211 6.095161 4.931405 4.900137 25 C 4.010475 9.852685 7.098530 6.394726 6.340076 26 C 4.697689 10.929820 8.457951 7.343725 7.253717 27 C 6.079815 12.110946 9.474138 8.687085 8.590031 28 C 6.791824 12.325303 9.328915 9.182231 9.104394 29 C 6.343072 11.387066 8.119332 8.449463 8.401853 30 C 5.033084 10.126408 6.915310 7.063251 7.031750 31 C 8.218717 13.638157 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987849 6.089047 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705294 5.243160 5.129183 38 H 4.404769 10.960950 8.844527 7.186479 7.080589 39 H 6.762144 12.963887 10.500013 9.468112 9.353785 40 H 7.178477 11.744782 8.248858 9.080057 9.046625 41 H 4.991981 9.460700 5.975840 6.636866 6.639393 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794614 18 C 5.985900 4.766270 5.095838 6.925842 13.779592 19 C 5.956204 4.300385 4.657749 6.205510 12.996909 20 C 5.277266 3.567313 3.633363 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533182 9.463188 3.728838 4.841880 27 C 12.632753 11.758224 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596655 29 C 12.208324 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618444 8.778773 2.843842 4.842468 31 C 14.456242 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590720 14.022349 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856579 14.463834 36 H 6.325782 4.810590 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152623 10.589541 9.435375 4.086546 5.639626 39 H 13.423684 12.658943 11.586531 5.835937 3.498547 40 H 12.710125 11.288969 10.584214 4.868846 3.501103 41 H 10.255143 8.880130 8.145729 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533765 10.009447 8.122236 7.327448 8.305867 27 C 12.802698 11.334579 9.360041 8.589733 9.505039 28 C 13.076455 11.782456 9.622239 8.875555 9.660744 29 C 12.118898 10.980978 8.700752 7.966988 8.645798 30 C 10.774226 9.609996 7.357411 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542054 5.707944 6.866736 38 H 11.501818 9.841147 8.166772 7.374752 8.443096 39 H 13.664618 12.114051 10.239162 9.476276 10.435218 40 H 12.512515 11.523812 9.152562 8.458809 9.015591 41 H 10.079246 9.076870 6.726583 5.981322 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326478 23 C 6.509805 7.708970 8.311266 7.857955 6.714186 24 C 6.612394 7.703784 8.076876 7.457405 6.354253 25 C 7.921756 8.924983 9.178717 8.497312 7.470779 26 C 9.045328 10.084774 10.431853 9.819776 8.784978 27 C 10.274655 11.251992 11.508849 10.852173 9.873012 28 C 10.517023 11.393829 11.480823 10.730036 9.831526 29 C 9.573854 10.386801 10.359670 9.538038 8.681081 30 C 8.245322 9.114863 9.155391 8.352701 7.427914 31 C 11.879741 12.709082 12.735148 11.964338 11.117822 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086719 10.193697 10.677935 10.154958 9.078636 39 H 11.153691 12.155196 12.472522 11.858490 10.868302 40 H 9.988840 10.704929 10.538365 9.652475 8.885885 41 H 7.582848 8.384250 8.311552 7.435889 6.550051 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775649 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288496 6.624136 7.230811 8.677651 34 H 3.900275 4.641930 6.315936 6.646479 8.020022 35 H 6.056507 7.139843 9.260531 8.993827 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855834 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192572 5.362195 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546152 13.799264 14.025713 13.025314 11.694492 33 H 9.529416 10.882549 11.446187 10.754738 9.384778 34 H 9.029281 10.313597 10.695871 9.865574 8.517197 35 H 11.285597 12.318054 12.237832 11.100072 9.949176 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316923 9.468603 9.579065 8.554565 7.265387 43 H 7.692847 8.944028 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085421 5.297138 3.913834 0.000000 35 H 13.449734 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071228 10.193275 38 H 4.586665 12.542911 9.258117 8.942264 11.559274 39 H 2.679547 14.679781 11.596386 11.124713 13.283123 40 H 2.681472 13.369754 11.384298 10.380587 11.221601 41 H 4.602936 10.954584 8.963107 7.968242 9.091476 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690880 7.080207 8.492028 10.401412 8.889866 43 H 3.311283 6.023462 7.659296 9.766480 9.016683 41 42 43 41 H 0.000000 42 H 6.527393 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860159008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1936 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2541 1389. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000125 -0.000000276 2 9 -0.000000644 0.000001310 0.000000283 3 9 0.000000380 0.000000002 0.000000154 4 8 -0.000000653 0.000000031 -0.000000255 5 1 -0.000000693 0.000000353 -0.000000157 6 7 -0.000001011 -0.000000226 -0.000000461 7 7 -0.000000339 -0.000000211 -0.000000294 8 7 -0.000000512 -0.000000311 -0.000000320 9 7 0.000000250 -0.000000179 0.000000029 10 7 0.000001434 -0.000000445 0.000000443 11 6 -0.000000670 -0.000000147 -0.000000369 12 6 -0.000000859 -0.000000326 -0.000000534 13 6 -0.000000242 -0.000000347 -0.000000258 14 6 -0.000000275 0.000000031 -0.000000053 15 6 -0.000000187 0.000000431 0.000000060 16 6 -0.000000485 0.000000710 0.000000082 17 6 -0.000000424 0.000000878 0.000000234 18 6 -0.000000041 0.000000948 0.000000386 19 6 0.000000322 0.000000780 0.000000474 20 6 0.000000237 0.000000355 0.000000283 21 6 0.000000009 -0.000000050 -0.000000024 22 6 -0.000000044 -0.000000004 -0.000000061 23 6 -0.000000280 -0.000000147 -0.000000164 24 6 0.000000117 -0.000000189 -0.000000010 25 6 0.000000407 -0.000000254 0.000000069 26 6 0.000000293 -0.000000303 -0.000000017 27 6 0.000000563 -0.000000354 0.000000080 28 6 0.000000937 -0.000000325 0.000000259 29 6 0.000001047 -0.000000300 0.000000341 30 6 0.000000777 -0.000000224 0.000000268 31 6 0.000001228 -0.000000423 0.000000316 32 1 -0.000000652 -0.000000140 -0.000000347 33 1 -0.000001055 -0.000000299 -0.000000594 34 1 -0.000000752 0.000000692 -0.000000029 35 1 0.000000024 0.000001270 0.000000539 36 1 0.000000314 -0.000000064 0.000000104 37 1 -0.000000435 -0.000000203 -0.000000274 38 1 0.000000002 -0.000000331 -0.000000143 39 1 0.000000470 -0.000000425 0.000000023 40 1 0.000001349 -0.000000274 0.000000470 41 1 0.000000871 -0.000000170 0.000000300 42 1 0.000000044 -0.000000422 -0.000000166 43 1 -0.000000323 -0.000000575 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 0.000000018 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= -9.55D-12 DEPred=-2.04D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.99667835D-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= 6.93031837D-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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 -0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13696 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00006 0.00006 -3.09443 D80 0.04732 0.00000 0.00000 0.00006 0.00006 0.04737 D81 0.05647 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08492 0.00000 0.00000 0.00006 0.00006 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-5.064866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331333 7.730132 2 9 0 -0.352819 7.444806 1.377602 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678581 5.922073 5.014922 5 1 0 1.729867 5.728166 4.974033 6 7 0 5.251784 6.053653 1.657574 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759207 7.181678 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995534 11 6 0 5.252198 7.403792 1.456858 12 6 0 4.934362 5.954314 2.939273 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426773 8.133843 2.247570 18 6 0 0.414309 9.532616 2.229121 19 6 0 1.242985 10.213570 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757063 5.490076 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080278 6.424620 12.164969 27 6 0 0.738733 6.893831 13.426706 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770113 9.173887 12.576461 30 6 0 1.111102 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478918 7.860726 0.503275 33 1 0 4.821111 5.044696 3.509836 34 1 0 1.144092 6.332388 3.136361 35 1 0 -0.281960 10.036607 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614392 4.611565 9.978872 38 1 0 1.200940 5.356515 12.025071 39 1 0 0.594967 6.199628 14.246751 40 1 0 0.648783 10.238580 12.741184 41 1 0 1.257376 9.383458 10.496434 42 1 0 4.635618 8.596723 4.966891 43 1 0 4.951808 6.938769 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689147 4.038281 4.715015 8 N 5.306314 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720975 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562143 5.710925 5.041782 3.065601 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633683 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998011 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697687 10.929860 8.457949 7.343725 7.253728 27 C 6.079814 12.110985 9.474138 8.687084 8.590041 28 C 6.791822 12.325320 9.328919 9.182231 9.104396 29 C 6.343071 11.387060 8.119340 8.449462 8.401847 30 C 5.033084 10.126398 6.915317 7.063251 7.031742 31 C 8.218716 13.638176 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522703 5.652895 6.212155 33 H 4.987843 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129185 38 H 4.404767 10.961009 8.844521 7.186478 7.080609 39 H 6.762142 12.963941 10.500011 9.468112 9.353800 40 H 7.178476 11.744759 8.248869 9.080057 9.046613 41 H 4.991981 9.460665 5.975851 6.636865 6.639376 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911296 3.607674 5.631028 12.997695 17 C 5.287345 4.542553 4.603621 6.676116 13.794630 18 C 5.985901 4.766269 5.095837 6.925850 13.779611 19 C 5.956205 4.300385 4.657749 6.205517 12.996924 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482185 8.004702 6.821095 2.312073 7.791439 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320426 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533165 9.463168 3.728837 4.841880 27 C 12.632736 11.758209 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208331 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856589 14.463856 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195338 8.898963 7.664337 3.347441 7.724820 38 H 11.152594 10.589512 9.435343 4.086543 5.639627 39 H 13.423660 12.658921 11.586505 5.835936 3.498547 40 H 12.710140 11.288988 10.584232 4.868848 3.501103 41 H 10.255162 8.880154 8.145752 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655277 23 C 8.856052 7.184080 5.630650 4.760317 5.902263 24 C 9.063240 7.617458 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533748 10.009427 8.122214 7.327446 8.305879 27 C 12.802684 11.334561 9.360022 8.589731 9.505051 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700761 7.966992 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312684 31 C 14.452294 13.192345 10.997143 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501790 9.841115 8.166736 7.374746 8.443112 39 H 13.664596 12.114025 10.239135 9.476272 10.435234 40 H 12.512533 11.523827 9.152581 8.458814 9.015588 41 H 10.079267 9.076890 6.726610 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857963 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921766 8.924996 9.178730 8.497323 7.470785 26 C 9.045352 10.084806 10.431885 9.819798 8.784990 27 C 10.274678 11.252024 11.508882 10.852196 9.873025 28 C 10.517033 11.393844 11.480840 10.730050 9.831535 29 C 9.573851 10.386797 10.359668 9.538040 8.681084 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879752 12.709098 12.735166 11.964352 11.117831 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086753 10.193744 10.677980 10.154988 9.078651 39 H 11.153723 12.155239 12.472565 11.858520 10.868318 40 H 9.988828 10.704912 10.538350 9.652468 8.885885 41 H 7.582827 8.384223 8.311526 7.435874 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230803 8.677643 34 H 3.900276 4.641934 6.315943 6.646487 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362184 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025711 13.025324 11.694502 33 H 9.529394 10.882528 11.446179 10.754742 9.384784 34 H 9.029305 10.313619 10.695880 9.865569 8.517189 35 H 11.285636 12.318093 12.237852 11.100070 9.949169 36 H 6.272663 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468582 9.579061 8.554578 7.265402 43 H 7.692813 8.943998 9.302253 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449755 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071235 10.193287 38 H 4.586665 12.542885 9.258083 8.942300 11.559328 39 H 2.679547 14.679761 11.596357 11.124744 13.283176 40 H 2.681472 13.369772 11.384311 10.380572 11.221582 41 H 4.602936 10.954604 8.963125 7.968220 9.091445 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491989 10.401381 8.889892 43 H 3.311284 6.023452 7.659242 9.766438 9.016708 41 42 43 41 H 0.000000 42 H 6.527428 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858618489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000052 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000495 -0.000000113 -0.000000265 2 9 -0.000000657 0.000001299 0.000000279 3 9 0.000000427 0.000000044 0.000000199 4 8 -0.000000636 0.000000083 -0.000000252 5 1 -0.000000731 0.000000321 -0.000000172 6 7 -0.000000996 -0.000000201 -0.000000544 7 7 -0.000000368 -0.000000235 -0.000000244 8 7 -0.000000483 -0.000000269 -0.000000324 9 7 0.000000239 -0.000000097 0.000000040 10 7 0.000001449 -0.000000458 0.000000412 11 6 -0.000000662 -0.000000231 -0.000000352 12 6 -0.000000883 -0.000000255 -0.000000521 13 6 -0.000000254 -0.000000338 -0.000000283 14 6 -0.000000266 0.000000060 -0.000000136 15 6 -0.000000212 0.000000330 0.000000056 16 6 -0.000000442 0.000000695 0.000000129 17 6 -0.000000370 0.000001043 0.000000264 18 6 -0.000000014 0.000000983 0.000000446 19 6 0.000000190 0.000000643 0.000000326 20 6 0.000000220 0.000000357 0.000000276 21 6 0.000000028 -0.000000025 -0.000000037 22 6 -0.000000060 -0.000000110 -0.000000009 23 6 -0.000000273 -0.000000183 -0.000000199 24 6 0.000000136 -0.000000194 -0.000000015 25 6 0.000000397 -0.000000233 0.000000064 26 6 0.000000287 -0.000000312 -0.000000006 27 6 0.000000549 -0.000000402 0.000000069 28 6 0.000000944 -0.000000357 0.000000263 29 6 0.000001073 -0.000000264 0.000000318 30 6 0.000000796 -0.000000226 0.000000229 31 6 0.000001194 -0.000000385 0.000000407 32 1 -0.000000655 -0.000000142 -0.000000338 33 1 -0.000001050 -0.000000324 -0.000000586 34 1 -0.000000757 0.000000696 -0.000000034 35 1 0.000000059 0.000001245 0.000000573 36 1 0.000000307 -0.000000043 0.000000124 37 1 -0.000000435 -0.000000211 -0.000000277 38 1 -0.000000019 -0.000000333 -0.000000143 39 1 0.000000461 -0.000000424 0.000000022 40 1 0.000001359 -0.000000254 0.000000478 41 1 0.000000882 -0.000000170 0.000000310 42 1 0.000000047 -0.000000426 -0.000000163 43 1 -0.000000325 -0.000000582 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000486 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 0.000000016 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= -1.55D-11 DEPred=-5.06D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.72534484D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003717 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 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0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04737 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05647 D82 -3.08486 -0.00000 0.00000 -0.00006 -0.00006 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.172242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331332 7.730136 2 9 0 -0.352829 7.444779 1.377619 3 9 0 2.907611 10.175719 4.807864 4 8 0 2.678601 5.922071 5.014926 5 1 0 1.729888 5.728158 4.974038 6 7 0 5.251787 6.053669 1.657565 7 7 0 4.960965 8.133043 2.522912 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403808 1.456849 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547954 4.830520 14 6 0 2.867215 7.325247 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413915 3.174358 17 6 0 0.426763 8.133822 2.247582 18 6 0 0.414288 9.532595 2.229132 19 6 0 1.242962 10.213556 3.107061 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757079 5.490074 9.365803 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080213 6.424617 12.164954 27 6 0 0.738663 6.893829 13.426690 28 6 0 0.581020 8.273691 13.639507 29 6 0 0.770173 9.173894 12.576471 30 6 0 1.111165 8.694468 11.319406 31 6 0 0.228217 8.761949 14.939579 32 1 0 5.478901 7.860743 0.503264 33 1 0 4.821130 5.044710 3.509831 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281989 10.036580 1.560106 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200821 5.356507 12.025046 39 1 0 0.594845 6.199624 14.246723 40 1 0 0.648891 10.238590 12.741204 41 1 0 1.257490 9.383465 10.496457 42 1 0 4.635617 8.596737 4.966884 43 1 0 4.951822 6.938785 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479217 3.689146 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706550 4.766963 4.229280 4.274542 10 N 9.379019 14.720956 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886051 2.998011 23 C 1.696432 8.490210 6.637305 4.468329 4.398298 24 C 2.575641 8.621210 6.095162 4.931406 4.900137 25 C 4.010475 9.852684 7.098530 6.394726 6.340076 26 C 4.697689 10.929819 8.457951 7.343726 7.253717 27 C 6.079815 12.110945 9.474139 8.687085 8.590031 28 C 6.791824 12.325302 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449463 8.401853 30 C 5.033084 10.126408 6.915310 7.063251 7.031750 31 C 8.218718 13.638156 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705295 5.243160 5.129183 38 H 4.404770 10.960949 8.844527 7.186479 7.080589 39 H 6.762144 12.963886 10.500014 9.468113 9.353785 40 H 7.178477 11.744781 8.248858 9.080057 9.046625 41 H 4.991981 9.460699 5.975840 6.636866 6.639393 42 H 4.933329 6.252554 2.346162 3.314522 4.083144 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997683 17 C 5.287344 4.542554 4.603622 6.676107 13.794613 18 C 5.985901 4.766270 5.095838 6.925842 13.779592 19 C 5.956204 4.300385 4.657750 6.205510 12.996908 20 C 5.277266 3.567313 3.633363 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463188 3.728838 4.841880 27 C 12.632753 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596655 29 C 12.208324 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843841 4.842468 31 C 14.456242 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374658 4.264646 3.729322 5.830934 13.220849 35 H 6.818779 5.660302 6.103007 7.856579 14.463833 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152624 10.589542 9.435376 4.086546 5.639626 39 H 13.423684 12.658944 11.586531 5.835937 3.498547 40 H 12.710124 11.288968 10.584214 4.868845 3.501103 41 H 10.255143 8.880130 8.145729 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778883 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816680 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093471 26 C 11.533765 10.009447 8.122236 7.327449 8.305866 27 C 12.802699 11.334579 9.360042 8.589733 9.505039 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118898 10.980978 8.700752 7.966988 8.645797 30 C 10.774226 9.609996 7.357411 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898179 6.542055 5.707944 6.866736 38 H 11.501818 9.841148 8.166773 7.374752 8.443096 39 H 13.664619 12.114051 10.239163 9.476276 10.435217 40 H 12.512515 11.523811 9.152561 8.458809 9.015591 41 H 10.079246 9.076870 6.726583 5.981322 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714187 24 C 6.612394 7.703783 8.076876 7.457405 6.354253 25 C 7.921756 8.924982 9.178716 8.497312 7.470779 26 C 9.045328 10.084773 10.431852 9.819775 8.784978 27 C 10.274655 11.251991 11.508849 10.852172 9.873012 28 C 10.517022 11.393828 11.480823 10.730036 9.831526 29 C 9.573854 10.386801 10.359669 9.538038 8.681081 30 C 8.245321 9.114863 9.155390 8.352701 7.427914 31 C 11.879741 12.709082 12.735147 11.964337 11.117822 32 H 5.087662 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372274 8.578446 9.258261 8.873678 7.743905 38 H 9.086718 10.193696 10.677934 10.154958 9.078636 39 H 11.153691 12.155195 12.472521 11.858490 10.868302 40 H 9.988840 10.704928 10.538364 9.652475 8.885885 41 H 7.582848 8.384250 8.311551 7.435889 6.550051 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775649 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410333 33 H 4.675926 5.288496 6.624136 7.230810 8.677650 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139843 9.260531 8.993827 10.036145 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106376 5.912725 7.107881 43 H 2.760519 3.459564 5.192572 5.362195 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546152 13.799265 14.025714 13.025314 11.694492 33 H 9.529416 10.882548 11.446187 10.754738 9.384777 34 H 9.029280 10.313596 10.695870 9.865574 8.517196 35 H 11.285597 12.318053 12.237831 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468604 9.579066 8.554565 7.265387 43 H 7.692848 8.944028 9.302263 8.487180 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085421 5.297138 3.913834 0.000000 35 H 13.449733 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233200 7.071227 10.193275 38 H 4.586665 12.542911 9.258118 8.942263 11.559273 39 H 2.679547 14.679781 11.596386 11.124712 13.283122 40 H 2.681472 13.369754 11.384297 10.380586 11.221600 41 H 4.602936 10.954583 8.963106 7.968242 9.091476 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342408 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492030 10.401413 8.889866 43 H 3.311283 6.023462 7.659297 9.766481 9.016683 41 42 43 41 H 0.000000 42 H 6.527393 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860138108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000052 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000502 -0.000000099 -0.000000257 2 9 -0.000000660 0.000001293 0.000000274 3 9 0.000000483 0.000000071 0.000000242 4 8 -0.000000662 0.000000079 -0.000000241 5 1 -0.000000695 0.000000338 -0.000000154 6 7 -0.000000997 -0.000000213 -0.000000511 7 7 -0.000000340 -0.000000255 -0.000000257 8 7 -0.000000516 -0.000000291 -0.000000330 9 7 0.000000256 -0.000000143 0.000000023 10 7 0.000001430 -0.000000444 0.000000451 11 6 -0.000000666 -0.000000161 -0.000000392 12 6 -0.000000866 -0.000000283 -0.000000496 13 6 -0.000000241 -0.000000367 -0.000000251 14 6 -0.000000265 0.000000031 -0.000000096 15 6 -0.000000176 0.000000357 0.000000085 16 6 -0.000000483 0.000000699 0.000000071 17 6 -0.000000389 0.000000972 0.000000251 18 6 -0.000000012 0.000000981 0.000000409 19 6 0.000000267 0.000000693 0.000000410 20 6 0.000000115 0.000000344 0.000000207 21 6 0.000000008 -0.000000073 -0.000000014 22 6 -0.000000044 -0.000000036 -0.000000064 23 6 -0.000000273 -0.000000174 -0.000000189 24 6 0.000000106 -0.000000187 -0.000000029 25 6 0.000000405 -0.000000244 0.000000085 26 6 0.000000287 -0.000000319 0.000000002 27 6 0.000000556 -0.000000311 0.000000102 28 6 0.000000931 -0.000000348 0.000000275 29 6 0.000001038 -0.000000305 0.000000375 30 6 0.000000784 -0.000000212 0.000000256 31 6 0.000001248 -0.000000440 0.000000259 32 1 -0.000000652 -0.000000140 -0.000000349 33 1 -0.000001055 -0.000000304 -0.000000588 34 1 -0.000000755 0.000000703 -0.000000021 35 1 0.000000032 0.000001248 0.000000555 36 1 0.000000315 -0.000000057 0.000000105 37 1 -0.000000434 -0.000000206 -0.000000270 38 1 0.000000004 -0.000000332 -0.000000151 39 1 0.000000470 -0.000000420 0.000000009 40 1 0.000001353 -0.000000277 0.000000465 41 1 0.000000873 -0.000000171 0.000000301 42 1 0.000000046 -0.000000431 -0.000000164 43 1 -0.000000325 -0.000000569 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000485 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 0.000000013 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= 4.55D-13 DEPred=-5.17D-12 R=-8.79D-02 Trust test=-8.79D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.35823412D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 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D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 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0.00000 0.00000 -3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00005 0.00005 -3.09444 D80 0.04732 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05647 0.00000 0.00000 0.00005 0.00005 0.05651 D82 -3.08492 0.00000 0.00000 0.00005 0.00005 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.190024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377606 3 9 0 2.907621 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858168 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456856 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413926 3.174351 17 6 0 0.426771 8.133838 2.247573 18 6 0 0.414304 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506327 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080264 6.424620 12.164966 27 6 0 0.738718 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770126 9.173889 12.576463 30 6 0 1.111115 8.694465 11.319397 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503272 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281966 10.036601 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200914 5.356513 12.025066 39 1 0 0.594941 6.199628 14.246745 40 1 0 0.648806 10.238582 12.741188 41 1 0 1.257401 9.383459 10.496439 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848582 7 N 6.535210 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202479 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929851 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652896 6.212155 33 H 4.987845 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960996 8.844522 7.186478 7.080605 39 H 6.762143 12.963929 10.500011 9.468112 9.353797 40 H 7.178476 11.744764 8.248867 9.080057 9.046615 41 H 4.991981 9.460672 5.975848 6.636865 6.639380 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095837 6.925848 13.779606 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152601 10.589518 9.435350 4.086544 5.639627 39 H 13.423666 12.658926 11.586511 5.835936 3.498547 40 H 12.710136 11.288984 10.584228 4.868848 3.501103 41 H 10.255158 8.880148 8.145747 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360027 8.589731 9.505048 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239141 9.476273 10.435230 40 H 12.512529 11.523823 9.152577 8.458813 9.015588 41 H 10.079262 9.076886 6.726604 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457411 6.354257 25 C 7.921763 8.924993 9.178727 8.497320 7.470784 26 C 9.045347 10.084799 10.431878 9.819793 8.784988 27 C 10.274673 11.252017 11.508874 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086746 10.193734 10.677970 10.154981 9.078648 39 H 11.153716 12.155229 12.472556 11.858513 10.868315 40 H 9.988830 10.704915 10.538353 9.652470 8.885885 41 H 7.582832 8.384229 8.311531 7.435877 6.550046 42 H 4.075448 5.032230 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260540 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025321 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313614 10.695878 9.865570 8.517191 35 H 11.285628 12.318084 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692821 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913834 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193284 38 H 4.586665 12.542891 9.258091 8.942292 11.559316 39 H 2.679547 14.679765 11.596364 11.124737 13.283164 40 H 2.681472 13.369768 11.384308 10.380575 11.221586 41 H 4.602936 10.954600 8.963121 7.968224 9.091452 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401388 8.889886 43 H 3.311284 6.023455 7.659254 9.766447 9.016703 41 42 43 41 H 0.000000 42 H 6.527420 0.000000 43 H 6.649695 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858918490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000041 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3415. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2324 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3415. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000497 -0.000000088 -0.000000265 2 9 -0.000000668 0.000001284 0.000000260 3 9 0.000000394 0.000000014 0.000000173 4 8 -0.000000649 0.000000073 -0.000000254 5 1 -0.000000708 0.000000334 -0.000000169 6 7 -0.000000998 -0.000000218 -0.000000524 7 7 -0.000000364 -0.000000212 -0.000000251 8 7 -0.000000478 -0.000000297 -0.000000354 9 7 0.000000236 -0.000000118 0.000000051 10 7 0.000001439 -0.000000445 0.000000442 11 6 -0.000000664 -0.000000208 -0.000000355 12 6 -0.000000888 -0.000000275 -0.000000500 13 6 -0.000000248 -0.000000327 -0.000000259 14 6 -0.000000283 0.000000012 -0.000000097 15 6 -0.000000189 0.000000398 0.000000072 16 6 -0.000000459 0.000000674 0.000000106 17 6 -0.000000386 0.000000971 0.000000264 18 6 -0.000000032 0.000000984 0.000000414 19 6 0.000000271 0.000000700 0.000000419 20 6 0.000000238 0.000000380 0.000000273 21 6 0.000000020 -0.000000017 -0.000000011 22 6 -0.000000046 -0.000000108 -0.000000059 23 6 -0.000000270 -0.000000175 -0.000000199 24 6 0.000000139 -0.000000186 -0.000000012 25 6 0.000000398 -0.000000240 0.000000054 26 6 0.000000284 -0.000000319 0.000000008 27 6 0.000000546 -0.000000348 0.000000078 28 6 0.000000939 -0.000000336 0.000000275 29 6 0.000001062 -0.000000298 0.000000361 30 6 0.000000786 -0.000000212 0.000000254 31 6 0.000001224 -0.000000426 0.000000302 32 1 -0.000000654 -0.000000141 -0.000000342 33 1 -0.000001050 -0.000000310 -0.000000594 34 1 -0.000000758 0.000000691 -0.000000034 35 1 0.000000034 0.000001259 0.000000548 36 1 0.000000310 -0.000000063 0.000000118 37 1 -0.000000436 -0.000000207 -0.000000279 38 1 -0.000000014 -0.000000330 -0.000000145 39 1 0.000000465 -0.000000427 0.000000014 40 1 0.000001359 -0.000000269 0.000000468 41 1 0.000000881 -0.000000170 0.000000304 42 1 0.000000043 -0.000000427 -0.000000166 43 1 -0.000000328 -0.000000578 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 0.000000009 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= 3.55D-11 DEPred=-3.19D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.33633886D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00003 -0.00003 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00003 -0.00003 0.04733 D81 0.05651 -0.00000 0.00000 -0.00004 -0.00004 0.05648 D82 -3.08487 -0.00000 0.00000 -0.00003 -0.00003 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? 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=-1.814262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522914 8 7 0 4.759210 7.181689 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158449 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414292 9.532599 2.229130 19 6 0 1.242967 10.213559 3.107059 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080226 6.424617 12.164957 27 6 0 0.738677 6.893830 13.426693 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770161 9.173893 12.576469 30 6 0 1.111152 8.694467 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478905 7.860740 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144098 6.332377 3.136369 35 1 0 -0.281983 10.036586 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200844 5.356508 12.025051 39 1 0 0.594869 6.199625 14.246728 40 1 0 0.648870 10.238588 12.741200 41 1 0 1.257468 9.383464 10.496452 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157294 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720960 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634525 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401533 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490213 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929827 8.457951 7.343725 7.253719 27 C 6.079815 12.110953 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987847 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404769 10.960961 8.844526 7.186479 7.080593 39 H 6.762144 12.963896 10.500013 9.468112 9.353788 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460693 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123808 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657749 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533179 9.463185 3.728838 4.841880 27 C 12.632749 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778774 2.843842 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103006 7.856581 14.463837 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639626 39 H 13.423680 12.658939 11.586526 5.835936 3.498547 40 H 12.710127 11.288972 10.584218 4.868846 3.501103 41 H 10.255146 8.880135 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999216 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533762 10.009443 8.122232 7.327448 8.305869 27 C 12.802696 11.334575 9.360038 8.589733 9.505041 28 C 13.076455 11.782455 9.622238 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542053 5.707944 6.866737 38 H 11.501813 9.841141 8.166766 7.374751 8.443099 39 H 13.664614 12.114046 10.239157 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458810 9.015590 41 H 10.079250 9.076874 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141976 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612396 7.703785 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045332 10.084780 10.431859 9.819780 8.784981 27 C 10.274659 11.251998 11.508855 10.852177 9.873014 28 C 10.517024 11.393831 11.480826 10.730039 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709085 12.735151 11.964340 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086725 10.193706 10.677943 10.154964 9.078639 39 H 11.153697 12.155203 12.472530 11.858496 10.868305 40 H 9.988837 10.704925 10.538362 9.652473 8.885885 41 H 7.582844 8.384245 8.311547 7.435886 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993830 10.036149 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662574 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912723 7.107880 43 H 2.760519 3.459562 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529411 10.882545 11.446185 10.754738 9.384779 34 H 9.029285 10.313600 10.695872 9.865573 8.517195 35 H 11.285604 12.318061 12.237835 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468599 9.579065 8.554568 7.265390 43 H 7.692841 8.944022 9.302261 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449737 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193278 38 H 4.586665 12.542906 9.258111 8.942270 11.559284 39 H 2.679547 14.679777 11.596380 11.124718 13.283133 40 H 2.681472 13.369758 11.384300 10.380584 11.221597 41 H 4.602936 10.954587 8.963110 7.968237 9.091470 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492022 10.401407 8.889871 43 H 3.311283 6.023460 7.659286 9.766473 9.016688 41 42 43 41 H 0.000000 42 H 6.527400 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859999817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000031 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2855 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1961 1834. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000113 -0.000000264 2 9 -0.000000658 0.000001297 0.000000277 3 9 0.000000443 0.000000040 0.000000209 4 8 -0.000000657 0.000000075 -0.000000245 5 1 -0.000000700 0.000000340 -0.000000156 6 7 -0.000000996 -0.000000227 -0.000000517 7 7 -0.000000343 -0.000000247 -0.000000265 8 7 -0.000000508 -0.000000296 -0.000000330 9 7 0.000000247 -0.000000151 0.000000053 10 7 0.000001437 -0.000000451 0.000000432 11 6 -0.000000667 -0.000000156 -0.000000380 12 6 -0.000000871 -0.000000278 -0.000000498 13 6 -0.000000237 -0.000000358 -0.000000249 14 6 -0.000000263 0.000000010 -0.000000104 15 6 -0.000000179 0.000000392 0.000000082 16 6 -0.000000484 0.000000687 0.000000073 17 6 -0.000000393 0.000000968 0.000000244 18 6 -0.000000012 0.000000999 0.000000420 19 6 0.000000277 0.000000652 0.000000421 20 6 0.000000151 0.000000392 0.000000224 21 6 0.000000011 -0.000000055 -0.000000007 22 6 -0.000000047 -0.000000047 -0.000000050 23 6 -0.000000280 -0.000000160 -0.000000180 24 6 0.000000111 -0.000000173 -0.000000032 25 6 0.000000407 -0.000000247 0.000000074 26 6 0.000000297 -0.000000312 -0.000000028 27 6 0.000000566 -0.000000387 0.000000082 28 6 0.000000940 -0.000000348 0.000000250 29 6 0.000001050 -0.000000267 0.000000314 30 6 0.000000787 -0.000000234 0.000000241 31 6 0.000001212 -0.000000395 0.000000381 32 1 -0.000000652 -0.000000142 -0.000000348 33 1 -0.000001054 -0.000000305 -0.000000590 34 1 -0.000000754 0.000000696 -0.000000023 35 1 0.000000033 0.000001249 0.000000552 36 1 0.000000313 -0.000000052 0.000000105 37 1 -0.000000432 -0.000000205 -0.000000275 38 1 0.000000001 -0.000000327 -0.000000145 39 1 0.000000468 -0.000000424 0.000000025 40 1 0.000001349 -0.000000266 0.000000473 41 1 0.000000871 -0.000000173 0.000000307 42 1 0.000000044 -0.000000427 -0.000000165 43 1 -0.000000327 -0.000000571 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000485 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 0.000000010 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= -1.91D-11 DEPred=-1.81D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.47031151D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00005 0.05653 D82 -3.08491 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.153355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730132 2 9 0 -0.352819 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426774 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242987 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080284 6.424621 12.164971 27 6 0 0.738739 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770107 9.173887 12.576460 30 6 0 1.111096 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503275 33 1 0 4.821109 5.044695 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614390 4.611565 9.978872 38 1 0 1.200951 5.356516 12.025074 39 1 0 0.594979 6.199629 14.246754 40 1 0 0.648773 10.238579 12.741182 41 1 0 1.257365 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929863 8.457949 7.343725 7.253730 27 C 6.079814 12.110989 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961014 8.844520 7.186478 7.080611 39 H 6.762142 12.963946 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046612 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205517 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463167 3.728837 4.841880 27 C 12.632735 11.758208 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435340 4.086543 5.639627 39 H 13.423658 12.658919 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868849 3.501103 41 H 10.255164 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357423 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542048 5.707943 6.866741 38 H 11.501788 9.841112 8.166733 7.374745 8.443114 39 H 13.664594 12.114023 10.239132 9.476272 10.435235 40 H 12.512534 11.523828 9.152583 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531510 4.326480 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045354 10.084809 10.431888 9.819800 8.784991 27 C 10.274680 11.252027 11.508884 10.852198 9.873026 28 C 10.517034 11.393845 11.480841 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193748 10.677984 10.154990 9.078652 39 H 11.153725 12.155243 12.472569 11.858523 10.868320 40 H 9.988826 10.704910 10.538348 9.652468 8.885885 41 H 7.582825 8.384220 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315943 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882527 11.446178 10.754743 9.384785 34 H 9.029307 10.313621 10.695880 9.865569 8.517188 35 H 11.285640 12.318096 12.237853 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265404 43 H 7.692810 8.943995 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542883 9.258080 8.942303 11.559333 39 H 2.679547 14.679759 11.596355 11.124747 13.283180 40 H 2.681472 13.369774 11.384312 10.380571 11.221580 41 H 4.602936 10.954606 8.963126 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491985 10.401379 8.889895 43 H 3.311284 6.023452 7.659237 9.766434 9.016711 41 42 43 41 H 0.000000 42 H 6.527431 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858494372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000047 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3240 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2502 1747. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000499 -0.000000088 -0.000000252 2 9 -0.000000672 0.000001280 0.000000256 3 9 0.000000416 0.000000033 0.000000194 4 8 -0.000000644 0.000000085 -0.000000251 5 1 -0.000000717 0.000000327 -0.000000171 6 7 -0.000000997 -0.000000205 -0.000000535 7 7 -0.000000366 -0.000000220 -0.000000249 8 7 -0.000000474 -0.000000286 -0.000000355 9 7 0.000000237 -0.000000123 0.000000050 10 7 0.000001442 -0.000000450 0.000000431 11 6 -0.000000664 -0.000000219 -0.000000349 12 6 -0.000000889 -0.000000270 -0.000000498 13 6 -0.000000254 -0.000000330 -0.000000265 14 6 -0.000000285 0.000000030 -0.000000120 15 6 -0.000000188 0.000000352 0.000000077 16 6 -0.000000443 0.000000676 0.000000125 17 6 -0.000000381 0.000001006 0.000000268 18 6 -0.000000034 0.000000979 0.000000417 19 6 0.000000236 0.000000722 0.000000379 20 6 0.000000231 0.000000350 0.000000272 21 6 0.000000019 -0.000000020 -0.000000008 22 6 -0.000000050 -0.000000111 -0.000000049 23 6 -0.000000268 -0.000000182 -0.000000208 24 6 0.000000143 -0.000000176 -0.000000025 25 6 0.000000396 -0.000000237 0.000000060 26 6 0.000000284 -0.000000310 0.000000002 27 6 0.000000543 -0.000000353 0.000000081 28 6 0.000000941 -0.000000346 0.000000273 29 6 0.000001066 -0.000000294 0.000000358 30 6 0.000000791 -0.000000223 0.000000248 31 6 0.000001220 -0.000000420 0.000000317 32 1 -0.000000655 -0.000000141 -0.000000339 33 1 -0.000001049 -0.000000318 -0.000000591 34 1 -0.000000759 0.000000695 -0.000000035 35 1 0.000000043 0.000001253 0.000000557 36 1 0.000000310 -0.000000061 0.000000120 37 1 -0.000000435 -0.000000206 -0.000000281 38 1 -0.000000018 -0.000000332 -0.000000143 39 1 0.000000463 -0.000000424 0.000000015 40 1 0.000001360 -0.000000265 0.000000472 41 1 0.000000882 -0.000000169 0.000000309 42 1 0.000000045 -0.000000427 -0.000000166 43 1 -0.000000325 -0.000000581 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 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 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= -4.09D-12 DEPred=-4.15D-12 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.83996809D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003505 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00005 -0.00005 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.586797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444783 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657567 7 7 0 4.960967 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413918 3.174357 17 6 0 0.426765 8.133825 2.247580 18 6 0 0.414291 9.532598 2.229131 19 6 0 1.242966 10.213558 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080223 6.424617 12.164956 27 6 0 0.738674 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770164 9.173893 12.576470 30 6 0 1.111155 8.694468 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200838 5.356508 12.025050 39 1 0 0.594863 6.199625 14.246727 40 1 0 0.648875 10.238589 12.741201 41 1 0 1.257473 9.383464 10.496453 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929825 8.457951 7.343725 7.253719 27 C 6.079815 12.110951 9.474138 8.687085 8.590033 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960958 8.844526 7.186479 7.080592 39 H 6.762144 12.963894 10.500013 9.468112 9.353787 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460694 5.975842 6.636866 6.639391 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632750 11.758223 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152619 10.589537 9.435371 4.086546 5.639626 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710126 11.288971 10.584217 4.868846 3.501103 41 H 10.255145 8.880134 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902259 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009444 8.122233 7.327448 8.305868 27 C 12.802696 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501814 9.841143 8.166768 7.374751 8.443098 39 H 13.664615 12.114047 10.239159 9.476275 10.435220 40 H 12.512518 11.523813 9.152564 8.458809 9.015590 41 H 10.079249 9.076873 6.726587 5.981323 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470780 26 C 9.045331 10.084778 10.431857 9.819779 8.784980 27 C 10.274658 11.251996 11.508853 10.852176 9.873014 28 C 10.517023 11.393830 11.480825 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155390 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873679 7.743906 38 H 9.086723 10.193703 10.677941 10.154962 9.078638 39 H 11.153695 12.155201 12.472528 11.858494 10.868305 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384246 8.311548 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546150 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384778 34 H 9.029284 10.313599 10.695871 9.865573 8.517195 35 H 11.285603 12.318059 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468600 9.579065 8.554567 7.265390 43 H 7.692842 8.944024 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071228 10.193277 38 H 4.586665 12.542907 9.258112 8.942269 11.559281 39 H 2.679547 14.679778 11.596381 11.124717 13.283130 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091471 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492024 10.401409 8.889870 43 H 3.311283 6.023461 7.659289 9.766475 9.016687 41 42 43 41 H 0.000000 42 H 6.527399 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860145356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000049 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2359 1873. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000108 -0.000000263 2 9 -0.000000653 0.000001303 0.000000283 3 9 0.000000454 0.000000046 0.000000216 4 8 -0.000000661 0.000000072 -0.000000245 5 1 -0.000000694 0.000000344 -0.000000153 6 7 -0.000000998 -0.000000225 -0.000000505 7 7 -0.000000339 -0.000000245 -0.000000265 8 7 -0.000000517 -0.000000302 -0.000000320 9 7 0.000000249 -0.000000138 0.000000047 10 7 0.000001435 -0.000000450 0.000000436 11 6 -0.000000667 -0.000000156 -0.000000392 12 6 -0.000000865 -0.000000282 -0.000000507 13 6 -0.000000236 -0.000000363 -0.000000245 14 6 -0.000000259 0.000000006 -0.000000095 15 6 -0.000000181 0.000000395 0.000000080 16 6 -0.000000500 0.000000697 0.000000052 17 6 -0.000000389 0.000000956 0.000000248 18 6 -0.000000007 0.000000994 0.000000419 19 6 0.000000287 0.000000637 0.000000433 20 6 0.000000131 0.000000400 0.000000212 21 6 0.000000010 -0.000000060 -0.000000011 22 6 -0.000000041 -0.000000045 -0.000000069 23 6 -0.000000279 -0.000000164 -0.000000179 24 6 0.000000104 -0.000000192 -0.000000024 25 6 0.000000409 -0.000000251 0.000000078 26 6 0.000000295 -0.000000318 -0.000000014 27 6 0.000000567 -0.000000369 0.000000086 28 6 0.000000939 -0.000000349 0.000000247 29 6 0.000001043 -0.000000274 0.000000330 30 6 0.000000782 -0.000000221 0.000000250 31 6 0.000001220 -0.000000403 0.000000359 32 1 -0.000000652 -0.000000140 -0.000000350 33 1 -0.000001055 -0.000000300 -0.000000590 34 1 -0.000000753 0.000000699 -0.000000020 35 1 0.000000029 0.000001250 0.000000550 36 1 0.000000314 -0.000000051 0.000000103 37 1 -0.000000432 -0.000000205 -0.000000272 38 1 0.000000006 -0.000000328 -0.000000147 39 1 0.000000470 -0.000000422 0.000000021 40 1 0.000001349 -0.000000272 0.000000471 41 1 0.000000870 -0.000000170 0.000000301 42 1 0.000000045 -0.000000427 -0.000000164 43 1 -0.000000328 -0.000000569 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000013 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= 2.36D-11 DEPred=-4.59D-12 R=-5.16D+00 Trust test=-5.16D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.40797482D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004482 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 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D82 -3.08491 0.00000 0.00000 0.00007 0.00007 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.475023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178090 5.331333 7.730130 2 9 0 -0.352816 7.444816 1.377597 3 9 0 2.907629 10.175719 4.807867 4 8 0 2.678575 5.922073 5.014921 5 1 0 1.729860 5.728169 4.974032 6 7 0 5.251783 6.053648 1.657576 7 7 0 4.960977 8.133023 2.522923 8 7 0 4.759206 7.181674 3.479127 9 7 0 1.858163 7.717756 8.755143 10 7 0 -0.058481 9.158441 15.995537 11 6 0 5.252201 7.403786 1.456860 12 6 0 4.934358 5.954309 2.939275 13 6 0 4.383977 7.547938 4.830527 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980877 8.110986 4.082101 16 6 0 1.171941 7.413935 3.174346 17 6 0 0.426777 8.133850 2.247566 18 6 0 0.414317 9.532624 2.229118 19 6 0 1.242992 10.213575 3.107053 20 6 0 2.014239 9.506332 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593914 23 6 0 1.757057 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080301 6.424622 12.164975 27 6 0 0.738757 6.893832 13.426712 28 6 0 0.581029 8.273687 13.639512 29 6 0 0.770092 9.173885 12.576457 30 6 0 1.111079 8.694462 11.319390 31 6 0 0.228231 8.761941 14.939587 32 1 0 5.478923 7.860720 0.503278 33 1 0 4.821104 5.044691 3.509838 34 1 0 1.144090 6.332394 3.136358 35 1 0 -0.281950 10.036617 1.560086 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614383 4.611566 9.978871 38 1 0 1.200982 5.356518 12.025080 39 1 0 0.595011 6.199630 14.246762 40 1 0 0.648744 10.238576 12.741176 41 1 0 1.257336 9.383455 10.496425 42 1 0 4.635619 8.596719 4.966893 43 1 0 4.951804 6.938763 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535207 5.479215 3.689148 4.038281 4.715016 8 N 5.306312 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706563 4.766964 4.229280 4.274543 10 N 9.379017 14.720982 11.618804 11.770279 11.680690 11 C 7.286915 5.605727 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802654 13 C 4.264619 5.862641 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109280 2.356723 3.648076 2.807724 2.528231 17 C 6.401540 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633683 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718899 4.202479 2.886050 2.998012 23 C 1.696432 8.490227 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852705 7.098532 6.394725 6.340079 26 C 4.697687 10.929874 8.457948 7.343725 7.253733 27 C 6.079813 12.110999 9.474138 8.687084 8.590045 28 C 6.791822 12.325326 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401844 30 C 5.033084 10.126394 6.915319 7.063250 7.031739 31 C 8.218716 13.638182 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987840 6.089048 5.627941 2.761432 3.488093 34 H 4.813941 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267097 7.705294 5.243160 5.129186 38 H 4.404767 10.961030 8.844518 7.186478 7.080616 39 H 6.762142 12.963960 10.500010 9.468112 9.353806 40 H 7.178476 11.744750 8.248873 9.080057 9.046608 41 H 4.991981 9.460652 5.975855 6.636865 6.639370 42 H 4.933322 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340881 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997699 17 C 5.287345 4.542553 4.603621 6.676118 13.794635 18 C 5.985901 4.766269 5.095837 6.925853 13.779617 19 C 5.956205 4.300385 4.657749 6.205519 12.996929 20 C 5.277268 3.567314 3.633363 5.090814 12.186712 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769889 5.874358 4.859110 1.345923 8.930314 23 C 8.482183 8.004700 6.821093 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378145 2.445864 5.401555 26 C 11.311247 10.533159 9.463161 3.728836 4.841880 27 C 12.632730 11.758204 10.733188 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208333 10.941685 10.131306 4.231625 3.518079 30 C 10.838356 9.618459 8.778786 2.843845 4.842468 31 C 14.456235 13.302931 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374658 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856592 14.463864 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664335 3.347441 7.724819 38 H 11.152583 10.589501 9.435331 4.086542 5.639627 39 H 13.423652 12.658913 11.586496 5.835935 3.498547 40 H 12.710145 11.288995 10.584239 4.868849 3.501102 41 H 10.255169 8.880162 8.145761 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300146 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534048 3.563714 2.581085 3.655278 23 C 8.856050 7.184078 5.630648 4.760317 5.902265 24 C 9.063239 7.617456 5.678451 4.816679 5.815368 25 C 10.428730 9.044101 6.999566 6.188548 7.093479 26 C 11.533743 10.009420 8.122207 7.327445 8.305884 27 C 12.802679 11.334554 9.360016 8.589730 9.505056 28 C 13.076451 11.782448 9.622232 8.875556 9.660753 29 C 12.118910 10.980986 8.700765 7.966993 8.645798 30 C 10.774239 9.610007 7.357426 6.590911 7.312683 31 C 14.452293 13.192343 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677544 7.898171 6.542047 5.707943 6.866742 38 H 11.501780 9.841103 8.166724 7.374744 8.443118 39 H 13.664589 12.114016 10.239125 9.476271 10.435240 40 H 12.512539 11.523832 9.152589 8.458816 9.015586 41 H 10.079274 9.076897 6.726620 5.981330 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541887 5.716475 6.141982 5.531512 4.326481 23 C 6.509815 7.708984 8.311280 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354260 25 C 7.921769 8.925000 9.178735 8.497327 7.470787 26 C 9.045361 10.084818 10.431897 9.819806 8.784995 27 C 10.274686 11.252035 11.508893 10.852204 9.873029 28 C 10.517037 11.393849 11.480846 10.730054 9.831538 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427916 31 C 11.879756 12.709103 12.735172 11.964357 11.117834 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372285 8.578460 9.258274 8.873687 7.743911 38 H 9.086766 10.193761 10.677996 10.154998 9.078656 39 H 11.153734 12.155254 12.472580 11.858531 10.868324 40 H 9.988823 10.704905 10.538345 9.652466 8.885885 41 H 7.582820 8.384212 8.311517 7.435868 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900329 10.063744 11.410328 33 H 4.675925 5.288491 6.624125 7.230801 8.677640 34 H 3.900276 4.641935 6.315945 6.646489 8.020033 35 H 6.056509 7.139851 9.260547 8.993845 10.036168 36 H 1.084034 2.088688 4.473856 3.880322 4.940240 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106367 5.912716 7.107873 43 H 2.760518 3.459556 5.192557 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546132 13.799246 14.025711 13.025327 11.694506 33 H 9.529386 10.882521 11.446176 10.754744 9.384786 34 H 9.029313 10.313627 10.695883 9.865567 8.517187 35 H 11.285650 12.318107 12.237859 11.100068 9.949166 36 H 6.272662 7.347522 7.338258 6.241008 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316890 9.468574 9.579059 8.554583 7.265408 43 H 7.692801 8.943987 9.302249 8.487195 7.160058 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866685 4.171588 0.000000 34 H 12.085434 5.297138 3.913835 0.000000 35 H 13.449763 6.248122 7.400137 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524222 5.861569 37 H 6.614812 10.736784 7.233190 7.071238 10.193291 38 H 4.586666 12.542876 9.258070 8.942313 11.559347 39 H 2.679547 14.679753 11.596347 11.124755 13.283194 40 H 2.681472 13.369779 11.384315 10.380567 11.221575 41 H 4.602936 10.954612 8.963131 7.968211 9.091434 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678926 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080199 8.491975 10.401370 8.889901 43 H 3.311284 6.023449 7.659223 9.766423 9.016717 41 42 43 41 H 0.000000 42 H 6.527440 0.000000 43 H 6.649716 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858123214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000063 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2737 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000495 -0.000000090 -0.000000267 2 9 -0.000000669 0.000001283 0.000000259 3 9 0.000000396 0.000000017 0.000000178 4 8 -0.000000641 0.000000083 -0.000000254 5 1 -0.000000719 0.000000328 -0.000000173 6 7 -0.000000996 -0.000000215 -0.000000539 7 7 -0.000000371 -0.000000212 -0.000000245 8 7 -0.000000465 -0.000000291 -0.000000367 9 7 0.000000233 -0.000000116 0.000000059 10 7 0.000001450 -0.000000458 0.000000409 11 6 -0.000000665 -0.000000215 -0.000000343 12 6 -0.000000897 -0.000000266 -0.000000488 13 6 -0.000000251 -0.000000325 -0.000000269 14 6 -0.000000282 0.000000014 -0.000000119 15 6 -0.000000192 0.000000373 0.000000071 16 6 -0.000000450 0.000000669 0.000000118 17 6 -0.000000380 0.000001008 0.000000271 18 6 -0.000000027 0.000000992 0.000000426 19 6 0.000000240 0.000000672 0.000000386 20 6 0.000000246 0.000000390 0.000000277 21 6 0.000000021 -0.000000008 -0.000000007 22 6 -0.000000052 -0.000000125 -0.000000046 23 6 -0.000000270 -0.000000178 -0.000000200 24 6 0.000000147 -0.000000170 -0.000000017 25 6 0.000000395 -0.000000237 0.000000057 26 6 0.000000289 -0.000000307 -0.000000013 27 6 0.000000551 -0.000000409 0.000000065 28 6 0.000000951 -0.000000355 0.000000237 29 6 0.000001075 -0.000000264 0.000000314 30 6 0.000000792 -0.000000235 0.000000238 31 6 0.000001188 -0.000000379 0.000000428 32 1 -0.000000654 -0.000000141 -0.000000341 33 1 -0.000001048 -0.000000319 -0.000000593 34 1 -0.000000759 0.000000691 -0.000000035 35 1 0.000000043 0.000001255 0.000000556 36 1 0.000000309 -0.000000058 0.000000122 37 1 -0.000000436 -0.000000211 -0.000000280 38 1 -0.000000020 -0.000000330 -0.000000140 39 1 0.000000462 -0.000000426 0.000000027 40 1 0.000001357 -0.000000257 0.000000479 41 1 0.000000881 -0.000000170 0.000000313 42 1 0.000000044 -0.000000426 -0.000000166 43 1 -0.000000328 -0.000000582 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 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= -9.55D-12 DEPred=-7.48D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.58862435D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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-3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26739 D50 -0.87319 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09440 -0.00000 0.00000 -0.00005 -0.00005 -3.09445 D80 0.04739 -0.00000 0.00000 -0.00005 -0.00005 0.04735 D81 0.05655 -0.00000 0.00000 -0.00005 -0.00005 0.05650 D82 -3.08484 -0.00000 0.00000 -0.00005 -0.00005 -3.08489 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.654049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352824 7.444793 1.377611 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678591 5.922072 5.014924 5 1 0 1.729878 5.728162 4.974035 6 7 0 5.251785 6.053660 1.657570 7 7 0 4.960970 8.133035 2.522916 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058492 9.158447 15.995531 11 6 0 5.252194 7.403799 1.456853 12 6 0 4.934366 5.954321 2.939270 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413923 3.174353 17 6 0 0.426768 8.133833 2.247576 18 6 0 0.414299 9.532606 2.229127 19 6 0 1.242974 10.213564 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080247 6.424618 12.164962 27 6 0 0.738699 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770142 9.173890 12.576466 30 6 0 1.111132 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860733 0.503269 33 1 0 4.821120 5.044703 3.509834 34 1 0 1.144096 6.332382 3.136366 35 1 0 -0.281974 10.036594 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614403 4.611564 9.978874 38 1 0 1.200882 5.356511 12.025059 39 1 0 0.594908 6.199626 14.246738 40 1 0 0.648835 10.238585 12.741193 41 1 0 1.257431 9.383461 10.496445 42 1 0 4.635618 8.596730 4.966887 43 1 0 4.951815 6.938777 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232076 4.848580 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706555 4.766963 4.229280 4.274543 10 N 9.379018 14.720965 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562144 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621217 6.095162 4.931405 4.900138 25 C 4.010474 9.852692 7.098531 6.394726 6.340077 26 C 4.697688 10.929839 8.457950 7.343725 7.253723 27 C 6.079814 12.110965 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915314 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960979 8.844524 7.186479 7.080600 39 H 6.762143 12.963913 10.500013 9.468112 9.353793 40 H 7.178476 11.744769 8.248864 9.080057 9.046619 41 H 4.991981 9.460681 5.975846 6.636865 6.639384 42 H 4.933326 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794621 18 C 5.985901 4.766270 5.095838 6.925846 13.779601 19 C 5.956205 4.300385 4.657749 6.205514 12.996916 20 C 5.277267 3.567314 3.633363 5.090811 12.186704 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821098 2.312073 7.791440 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320429 9.368627 8.378149 2.445863 5.401555 26 C 11.311261 10.533174 9.463178 3.728837 4.841880 27 C 12.632744 11.758217 10.733203 4.873960 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941677 10.131299 4.231624 3.518079 30 C 10.838350 9.618450 8.778778 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220854 35 H 6.818779 5.660302 6.103006 7.856584 14.463844 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152608 10.589526 9.435359 4.086545 5.639627 39 H 13.423672 12.658932 11.586518 5.835936 3.498547 40 H 12.710132 11.288979 10.584224 4.868847 3.501103 41 H 10.255152 8.880143 8.145741 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044105 6.999571 6.188548 7.093474 26 C 11.533756 10.009436 8.122225 7.327447 8.305873 27 C 12.802691 11.334569 9.360032 8.589732 9.505045 28 C 13.076454 11.782452 9.622237 8.875556 9.660747 29 C 12.118903 10.980981 8.700757 7.966990 8.645798 30 C 10.774231 9.610000 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542052 5.707943 6.866738 38 H 11.501804 9.841130 8.166755 7.374749 8.443104 39 H 13.664607 12.114037 10.239149 9.476274 10.435226 40 H 12.512524 11.523819 9.152572 8.458811 9.015589 41 H 10.079257 9.076880 6.726597 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703789 8.076882 7.457409 6.354256 25 C 7.921760 8.924989 9.178723 8.497318 7.470782 26 C 9.045340 10.084790 10.431869 9.819787 8.784984 27 C 10.274666 11.252007 11.508865 10.852184 9.873018 28 C 10.517027 11.393835 11.480831 10.730043 9.831531 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964345 11.117826 32 H 5.087662 5.351758 5.605714 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964092 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578451 9.258266 8.873681 7.743907 38 H 9.086736 10.193721 10.677957 10.154973 9.078644 39 H 11.153707 12.155217 12.472543 11.858505 10.868310 40 H 9.988833 10.704919 10.538356 9.652471 8.885885 41 H 7.582837 8.384235 8.311538 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237748 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288493 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315939 6.646483 8.020025 35 H 6.056508 7.139846 9.260537 8.993834 10.036154 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107878 43 H 2.760519 3.459561 5.192567 5.362190 6.677260 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546144 13.799258 14.025713 13.025320 11.694498 33 H 9.529404 10.882538 11.446182 10.754740 9.384780 34 H 9.029293 10.313607 10.695875 9.865571 8.517192 35 H 11.285617 12.318073 12.237841 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938403 37 H 2.889892 4.226475 5.280084 5.317432 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316912 9.468593 9.579064 8.554572 7.265396 43 H 7.692830 8.944013 9.302258 8.487186 7.160046 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913835 0.000000 35 H 13.449744 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542898 9.258099 8.942282 11.559301 39 H 2.679547 14.679771 11.596371 11.124728 13.283149 40 H 2.681472 13.369764 11.384304 10.380578 11.221590 41 H 4.602936 10.954595 8.963115 7.968230 9.091459 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628507 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492009 10.401398 8.889880 43 H 3.311284 6.023457 7.659269 9.766459 9.016696 41 42 43 41 H 0.000000 42 H 6.527412 0.000000 43 H 6.649686 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859562126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2335 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000502 -0.000000106 -0.000000251 2 9 -0.000000660 0.000001295 0.000000275 3 9 0.000000483 0.000000072 0.000000243 4 8 -0.000000656 0.000000085 -0.000000241 5 1 -0.000000703 0.000000335 -0.000000155 6 7 -0.000000996 -0.000000206 -0.000000523 7 7 -0.000000342 -0.000000257 -0.000000260 8 7 -0.000000514 -0.000000284 -0.000000318 9 7 0.000000249 -0.000000137 0.000000046 10 7 0.000001438 -0.000000454 0.000000426 11 6 -0.000000666 -0.000000175 -0.000000390 12 6 -0.000000866 -0.000000275 -0.000000506 13 6 -0.000000245 -0.000000366 -0.000000251 14 6 -0.000000262 0.000000032 -0.000000120 15 6 -0.000000182 0.000000349 0.000000084 16 6 -0.000000475 0.000000701 0.000000081 17 6 -0.000000383 0.000000992 0.000000252 18 6 -0.000000008 0.000000999 0.000000424 19 6 0.000000254 0.000000651 0.000000394 20 6 0.000000110 0.000000358 0.000000199 21 6 0.000000012 -0.000000064 -0.000000015 22 6 -0.000000046 -0.000000055 -0.000000054 23 6 -0.000000278 -0.000000170 -0.000000186 24 6 0.000000106 -0.000000188 -0.000000034 25 6 0.000000407 -0.000000245 0.000000084 26 6 0.000000294 -0.000000312 -0.000000022 27 6 0.000000562 -0.000000367 0.000000091 28 6 0.000000940 -0.000000360 0.000000247 29 6 0.000001046 -0.000000272 0.000000332 30 6 0.000000790 -0.000000233 0.000000240 31 6 0.000001218 -0.000000399 0.000000368 32 1 -0.000000653 -0.000000141 -0.000000345 33 1 -0.000001055 -0.000000308 -0.000000586 34 1 -0.000000755 0.000000703 -0.000000022 35 1 0.000000038 0.000001243 0.000000559 36 1 0.000000314 -0.000000048 0.000000106 37 1 -0.000000431 -0.000000202 -0.000000275 38 1 0.000000002 -0.000000330 -0.000000147 39 1 0.000000468 -0.000000420 0.000000021 40 1 0.000001350 -0.000000267 0.000000474 41 1 0.000000872 -0.000000171 0.000000306 42 1 0.000000046 -0.000000428 -0.000000163 43 1 -0.000000324 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 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 0.000000009 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= -1.27D-11 DEPred=-3.65D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.85732051D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09445 0.00000 0.00000 0.00004 0.00004 -3.09441 D80 0.04735 0.00000 0.00000 0.00004 0.00004 0.04739 D81 0.05650 0.00000 0.00000 0.00004 0.00004 0.05654 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? 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=-2.885725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178092 5.331333 7.730131 2 9 0 -0.352817 7.444813 1.377599 3 9 0 2.907628 10.175719 4.807867 4 8 0 2.678577 5.922073 5.014922 5 1 0 1.729862 5.728168 4.974032 6 7 0 5.251783 6.053649 1.657575 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181675 3.479126 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252200 7.403787 1.456860 12 6 0 4.934359 5.954311 2.939274 13 6 0 4.383978 7.547939 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110985 4.082102 16 6 0 1.171941 7.413934 3.174347 17 6 0 0.426776 8.133849 2.247567 18 6 0 0.414315 9.532622 2.229119 19 6 0 1.242990 10.213574 3.107053 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757059 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080295 6.424621 12.164973 27 6 0 0.738751 6.893831 13.426711 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770097 9.173886 12.576458 30 6 0 1.111085 8.694463 11.319391 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478921 7.860721 0.503277 33 1 0 4.821106 5.044692 3.509838 34 1 0 1.144091 6.332392 3.136359 35 1 0 -0.281953 10.036614 1.560088 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614386 4.611565 9.978871 38 1 0 1.200971 5.356517 12.025078 39 1 0 0.594999 6.199630 14.246759 40 1 0 0.648754 10.238577 12.741178 41 1 0 1.257346 9.383456 10.496427 42 1 0 4.635619 8.596720 4.966892 43 1 0 4.951805 6.938765 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720980 11.618804 11.770279 11.680690 11 C 7.286915 5.605727 4.940635 4.634525 5.252148 12 C 5.562141 5.710925 5.041782 3.065600 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490225 6.637304 4.468328 4.398301 24 C 2.575641 8.621226 6.095162 4.931405 4.900140 25 C 4.010474 9.852703 7.098532 6.394725 6.340078 26 C 4.697687 10.929870 8.457948 7.343725 7.253732 27 C 6.079813 12.110995 9.474138 8.687085 8.590044 28 C 6.791822 12.325324 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401845 30 C 5.033084 10.126394 6.915318 7.063250 7.031740 31 C 8.218716 13.638180 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267096 7.705294 5.243160 5.129186 38 H 4.404767 10.961024 8.844519 7.186478 7.080615 39 H 6.762142 12.963955 10.500010 9.468113 9.353804 40 H 7.178476 11.744752 8.248872 9.080057 9.046610 41 H 4.991981 9.460655 5.975854 6.636865 6.639371 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132026 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676117 13.794634 18 C 5.985901 4.766269 5.095837 6.925852 13.779615 19 C 5.956205 4.300385 4.657749 6.205518 12.996927 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896543 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445863 5.401555 26 C 11.311248 10.533161 9.463163 3.728837 4.841880 27 C 12.632732 11.758206 10.733190 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208332 10.941684 10.131305 4.231625 3.518079 30 C 10.838356 9.618458 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374658 4.264645 3.729321 5.830940 13.220861 35 H 6.818779 5.660301 6.103005 7.856591 14.463862 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898962 7.664336 3.347441 7.724819 38 H 11.152586 10.589504 9.435334 4.086542 5.639627 39 H 13.423654 12.658915 11.586499 5.835935 3.498547 40 H 12.710144 11.288994 10.584237 4.868849 3.501103 41 H 10.255167 8.880160 8.145759 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531234 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533744 10.009422 8.122209 7.327445 8.305882 27 C 12.802680 11.334556 9.360018 8.589730 9.505054 28 C 13.076452 11.782448 9.622233 8.875556 9.660752 29 C 12.118909 10.980986 8.700764 7.966992 8.645798 30 C 10.774238 9.610006 7.357425 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501783 9.841106 8.166727 7.374744 8.443117 39 H 13.664591 12.114018 10.239128 9.476272 10.435238 40 H 12.512537 11.523831 9.152587 8.458815 9.015587 41 H 10.079272 9.076895 6.726618 5.981329 6.579229 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311278 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457415 6.354259 25 C 7.921768 8.924999 9.178734 8.497325 7.470787 26 C 9.045358 10.084815 10.431893 9.819804 8.784993 27 C 10.274684 11.252032 11.508890 10.852202 9.873028 28 C 10.517036 11.393847 11.480844 10.730053 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681084 30 C 8.245314 9.114853 9.155383 8.352699 7.427915 31 C 11.879755 12.709102 12.735170 11.964356 11.117833 32 H 5.087662 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578458 9.258273 8.873686 7.743910 38 H 9.086762 10.193756 10.677991 10.154995 9.078655 39 H 11.153731 12.155250 12.472576 11.858528 10.868322 40 H 9.988824 10.704907 10.538346 9.652466 8.885885 41 H 7.582821 8.384215 8.311519 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675926 5.288492 6.624126 7.230802 8.677641 34 H 3.900276 4.641934 6.315945 6.646488 8.020032 35 H 6.056509 7.139850 9.260546 8.993843 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107873 43 H 2.760518 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799248 14.025711 13.025326 11.694505 33 H 9.529388 10.882523 11.446177 10.754744 9.384785 34 H 9.029311 10.313625 10.695882 9.865568 8.517187 35 H 11.285646 12.318103 12.237857 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316893 9.468576 9.579060 8.554582 7.265406 43 H 7.692805 8.943990 9.302251 8.487194 7.160056 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297137 3.913835 0.000000 35 H 13.449760 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233190 7.071237 10.193290 38 H 4.586666 12.542878 9.258073 8.942309 11.559342 39 H 2.679547 14.679755 11.596350 11.124753 13.283189 40 H 2.681472 13.369777 11.384314 10.380568 11.221577 41 H 4.602936 10.954610 8.963129 7.968213 9.091437 42 H 10.904449 4.601817 3.843737 4.546295 6.153221 43 H 10.678928 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666473 2.452327 0.000000 40 H 6.562823 6.342401 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491979 10.401374 8.889899 43 H 3.311284 6.023450 7.659228 9.766427 9.016715 41 42 43 41 H 0.000000 42 H 6.527437 0.000000 43 H 6.649713 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858240966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000039 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2610 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000083 -0.000000257 2 9 -0.000000668 0.000001282 0.000000262 3 9 0.000000445 0.000000054 0.000000218 4 8 -0.000000643 0.000000087 -0.000000251 5 1 -0.000000718 0.000000327 -0.000000171 6 7 -0.000000996 -0.000000204 -0.000000541 7 7 -0.000000368 -0.000000231 -0.000000234 8 7 -0.000000476 -0.000000280 -0.000000365 9 7 0.000000238 -0.000000115 0.000000043 10 7 0.000001445 -0.000000455 0.000000419 11 6 -0.000000664 -0.000000215 -0.000000356 12 6 -0.000000891 -0.000000265 -0.000000483 13 6 -0.000000252 -0.000000335 -0.000000274 14 6 -0.000000280 0.000000033 -0.000000121 15 6 -0.000000184 0.000000327 0.000000082 16 6 -0.000000454 0.000000680 0.000000110 17 6 -0.000000373 0.000001023 0.000000274 18 6 -0.000000027 0.000000978 0.000000422 19 6 0.000000220 0.000000699 0.000000363 20 6 0.000000199 0.000000352 0.000000248 21 6 0.000000019 -0.000000025 -0.000000013 22 6 -0.000000052 -0.000000117 -0.000000041 23 6 -0.000000265 -0.000000186 -0.000000207 24 6 0.000000142 -0.000000179 -0.000000024 25 6 0.000000394 -0.000000235 0.000000066 26 6 0.000000282 -0.000000315 0.000000001 27 6 0.000000545 -0.000000373 0.000000077 28 6 0.000000944 -0.000000357 0.000000261 29 6 0.000001071 -0.000000278 0.000000342 30 6 0.000000795 -0.000000223 0.000000240 31 6 0.000001208 -0.000000401 0.000000366 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001049 -0.000000319 -0.000000591 34 1 -0.000000759 0.000000698 -0.000000032 35 1 0.000000046 0.000001250 0.000000564 36 1 0.000000310 -0.000000056 0.000000120 37 1 -0.000000437 -0.000000207 -0.000000278 38 1 -0.000000018 -0.000000331 -0.000000145 39 1 0.000000461 -0.000000424 0.000000017 40 1 0.000001361 -0.000000262 0.000000475 41 1 0.000000883 -0.000000170 0.000000310 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000012 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= -7.73D-12 DEPred=-2.89D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.89863708D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004212 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11588 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00007 -0.00007 -3.09448 D80 0.04739 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05654 -0.00000 0.00000 -0.00007 -0.00007 0.05648 D82 -3.08484 -0.00000 0.00000 -0.00007 -0.00007 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.593535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178117 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729886 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960966 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252190 7.403805 1.456849 12 6 0 4.934370 5.954327 2.939267 13 6 0 4.383985 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171941 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414290 9.532598 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080221 6.424617 12.164956 27 6 0 0.738672 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770165 9.173893 12.576470 30 6 0 1.111156 8.694468 11.319404 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478903 7.860740 0.503265 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200836 5.356508 12.025049 39 1 0 0.594861 6.199625 14.246727 40 1 0 0.648877 10.238589 12.741201 41 1 0 1.257475 9.383464 10.496454 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232076 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715013 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872274 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929824 8.457951 7.343725 7.253718 27 C 6.079815 12.110950 9.474138 8.687085 8.590032 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119333 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638158 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212152 33 H 4.987848 6.089048 5.627940 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705295 5.243160 5.129183 38 H 4.404769 10.960956 8.844527 7.186479 7.080592 39 H 6.762144 12.963892 10.500013 9.468113 9.353787 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460694 5.975841 6.636865 6.639391 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631023 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794614 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657750 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368628 8.378152 2.445863 5.401555 26 C 11.311269 10.533181 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941673 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152620 10.589538 9.435372 4.086546 5.639626 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710126 11.288971 10.584217 4.868846 3.501103 41 H 10.255145 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533763 10.009444 8.122234 7.327448 8.305868 27 C 12.802697 11.334576 9.360040 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645797 30 C 10.774227 9.609997 7.357413 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501815 9.841143 8.166769 7.374752 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435219 40 H 12.512517 11.523813 9.152564 8.458809 9.015590 41 H 10.079248 9.076872 6.726587 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703784 8.076877 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497313 7.470779 26 C 9.045330 10.084777 10.431856 9.819778 8.784980 27 C 10.274657 11.251995 11.508852 10.852175 9.873013 28 C 10.517023 11.393829 11.480825 10.730037 9.831527 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709083 12.735149 11.964339 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086722 10.193702 10.677940 10.154961 9.078638 39 H 11.153694 12.155200 12.472527 11.858494 10.868304 40 H 9.988838 10.704926 10.538362 9.652473 8.885885 41 H 7.582845 8.384246 8.311548 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546150 13.799263 14.025713 13.025316 11.694494 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029283 10.313599 10.695871 9.865573 8.517195 35 H 11.285601 12.318058 12.237833 11.100071 9.949174 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468601 9.579066 8.554567 7.265390 43 H 7.692843 8.944025 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085422 5.297137 3.913834 0.000000 35 H 13.449735 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193276 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679779 11.596382 11.124716 13.283129 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954586 8.963108 7.968238 9.091471 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492025 10.401409 8.889870 43 H 3.311283 6.023461 7.659290 9.766476 9.016686 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860115379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000059 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2214. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000502 -0.000000102 -0.000000254 2 9 -0.000000660 0.000001294 0.000000275 3 9 0.000000487 0.000000072 0.000000244 4 8 -0.000000661 0.000000080 -0.000000242 5 1 -0.000000697 0.000000339 -0.000000153 6 7 -0.000000996 -0.000000209 -0.000000516 7 7 -0.000000338 -0.000000260 -0.000000259 8 7 -0.000000522 -0.000000285 -0.000000316 9 7 0.000000252 -0.000000139 0.000000038 10 7 0.000001430 -0.000000444 0.000000448 11 6 -0.000000666 -0.000000168 -0.000000397 12 6 -0.000000861 -0.000000281 -0.000000508 13 6 -0.000000242 -0.000000365 -0.000000246 14 6 -0.000000262 0.000000028 -0.000000101 15 6 -0.000000174 0.000000365 0.000000089 16 6 -0.000000483 0.000000701 0.000000071 17 6 -0.000000389 0.000000970 0.000000247 18 6 -0.000000010 0.000000998 0.000000415 19 6 0.000000275 0.000000664 0.000000418 20 6 0.000000095 0.000000353 0.000000189 21 6 0.000000010 -0.000000072 -0.000000018 22 6 -0.000000043 -0.000000043 -0.000000061 23 6 -0.000000275 -0.000000170 -0.000000184 24 6 0.000000101 -0.000000195 -0.000000031 25 6 0.000000408 -0.000000245 0.000000083 26 6 0.000000288 -0.000000321 -0.000000007 27 6 0.000000557 -0.000000326 0.000000099 28 6 0.000000932 -0.000000348 0.000000274 29 6 0.000001041 -0.000000295 0.000000362 30 6 0.000000787 -0.000000218 0.000000251 31 6 0.000001243 -0.000000431 0.000000282 32 1 -0.000000653 -0.000000142 -0.000000347 33 1 -0.000001055 -0.000000303 -0.000000587 34 1 -0.000000754 0.000000702 -0.000000020 35 1 0.000000032 0.000001246 0.000000555 36 1 0.000000315 -0.000000052 0.000000102 37 1 -0.000000432 -0.000000201 -0.000000273 38 1 0.000000005 -0.000000330 -0.000000151 39 1 0.000000469 -0.000000421 0.000000012 40 1 0.000001353 -0.000000274 0.000000468 41 1 0.000000874 -0.000000171 0.000000302 42 1 0.000000045 -0.000000430 -0.000000164 43 1 -0.000000323 -0.000000569 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000485 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 0.000000011 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= 4.55D-13 DEPred=-6.59D-12 R=-6.90D-02 Trust test=-6.90D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.85000308D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00004 0.00004 -3.09444 D80 0.04732 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05648 0.00000 0.00000 0.00004 0.00004 0.05652 D82 -3.08491 0.00000 0.00000 0.00004 0.00004 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.376256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444801 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133031 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403795 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426772 8.133839 2.247572 18 6 0 0.414305 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080265 6.424620 12.164966 27 6 0 0.738719 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770125 9.173889 12.576463 30 6 0 1.111114 8.694465 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503273 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281966 10.036602 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200917 5.356513 12.025066 39 1 0 0.594943 6.199628 14.246746 40 1 0 0.648804 10.238582 12.741188 41 1 0 1.257398 9.383459 10.496438 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286917 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929851 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080605 39 H 6.762143 12.963930 10.500011 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460671 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095837 6.925848 13.779607 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463172 3.728837 4.841880 27 C 12.632740 11.758212 10.733198 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152600 10.589518 9.435349 4.086544 5.639627 39 H 13.423665 12.658925 11.586511 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009431 8.122219 7.327446 8.305877 27 C 12.802687 11.334565 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239140 9.476273 10.435230 40 H 12.512529 11.523824 9.152578 8.458813 9.015588 41 H 10.079262 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457411 6.354257 25 C 7.921764 8.924993 9.178727 8.497321 7.470784 26 C 9.045347 10.084800 10.431879 9.819793 8.784988 27 C 10.274673 11.252017 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086746 10.193735 10.677970 10.154982 9.078648 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988830 10.704915 10.538353 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075447 5.032230 5.117688 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260541 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313615 10.695878 9.865570 8.517191 35 H 11.285628 12.318085 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692820 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913834 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193285 38 H 4.586665 12.542890 9.258090 8.942293 11.559317 39 H 2.679547 14.679765 11.596364 11.124738 13.283165 40 H 2.681472 13.369769 11.384308 10.380575 11.221585 41 H 4.602936 10.954600 8.963121 7.968224 9.091451 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401388 8.889887 43 H 3.311284 6.023455 7.659253 9.766446 9.016704 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858926243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1747. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000497 -0.000000090 -0.000000267 2 9 -0.000000669 0.000001283 0.000000260 3 9 0.000000404 0.000000019 0.000000181 4 8 -0.000000649 0.000000076 -0.000000254 5 1 -0.000000710 0.000000334 -0.000000168 6 7 -0.000000998 -0.000000216 -0.000000523 7 7 -0.000000362 -0.000000214 -0.000000253 8 7 -0.000000479 -0.000000296 -0.000000360 9 7 0.000000235 -0.000000126 0.000000054 10 7 0.000001441 -0.000000449 0.000000433 11 6 -0.000000666 -0.000000201 -0.000000354 12 6 -0.000000887 -0.000000280 -0.000000495 13 6 -0.000000248 -0.000000328 -0.000000257 14 6 -0.000000282 0.000000008 -0.000000100 15 6 -0.000000184 0.000000396 0.000000076 16 6 -0.000000461 0.000000670 0.000000105 17 6 -0.000000387 0.000000977 0.000000262 18 6 -0.000000028 0.000000993 0.000000415 19 6 0.000000268 0.000000687 0.000000418 20 6 0.000000222 0.000000383 0.000000261 21 6 0.000000019 -0.000000021 -0.000000009 22 6 -0.000000047 -0.000000101 -0.000000056 23 6 -0.000000269 -0.000000173 -0.000000196 24 6 0.000000140 -0.000000177 -0.000000016 25 6 0.000000397 -0.000000239 0.000000058 26 6 0.000000285 -0.000000315 -0.000000004 27 6 0.000000550 -0.000000374 0.000000074 28 6 0.000000942 -0.000000342 0.000000263 29 6 0.000001066 -0.000000282 0.000000339 30 6 0.000000789 -0.000000223 0.000000248 31 6 0.000001213 -0.000000409 0.000000347 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000311 -0.000000594 34 1 -0.000000758 0.000000691 -0.000000033 35 1 0.000000034 0.000001257 0.000000551 36 1 0.000000311 -0.000000061 0.000000116 37 1 -0.000000437 -0.000000207 -0.000000279 38 1 -0.000000015 -0.000000329 -0.000000143 39 1 0.000000463 -0.000000426 0.000000020 40 1 0.000001358 -0.000000265 0.000000472 41 1 0.000000880 -0.000000171 0.000000308 42 1 0.000000043 -0.000000427 -0.000000167 43 1 -0.000000327 -0.000000579 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000008 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= 2.73D-11 DEPred=-2.38D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.34737853D-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= 6.93031836D-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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 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2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00004 -0.00004 0.04733 D81 0.05652 -0.00000 0.00000 -0.00004 -0.00004 0.05648 D82 -3.08487 -0.00000 0.00000 -0.00004 -0.00004 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? 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=-2.089945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352827 7.444783 1.377617 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830521 14 6 0 2.867214 7.325246 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414291 9.532599 2.229130 19 6 0 1.242966 10.213559 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080224 6.424617 12.164957 27 6 0 0.738675 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770163 9.173893 12.576469 30 6 0 1.111154 8.694468 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044707 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281984 10.036585 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200841 5.356508 12.025050 39 1 0 0.594866 6.199625 14.246728 40 1 0 0.648873 10.238589 12.741201 41 1 0 1.257470 9.383464 10.496453 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693051 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634525 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929825 8.457951 7.343725 7.253719 27 C 6.079815 12.110952 9.474138 8.687085 8.590033 28 C 6.791824 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129183 38 H 4.404769 10.960959 8.844526 7.186479 7.080593 39 H 6.762144 12.963895 10.500013 9.468112 9.353787 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460693 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633362 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874359 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632750 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103006 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152619 10.589537 9.435370 4.086546 5.639626 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710127 11.288972 10.584217 4.868846 3.501103 41 H 10.255146 8.880134 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630656 4.760318 5.902260 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009444 8.122233 7.327448 8.305869 27 C 12.802696 11.334576 9.360039 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118899 10.980979 8.700754 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501814 9.841142 8.166767 7.374751 8.443098 39 H 13.664615 12.114047 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458809 9.015590 41 H 10.079249 9.076873 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178719 8.497314 7.470780 26 C 9.045332 10.084779 10.431858 9.819779 8.784980 27 C 10.274658 11.251997 11.508854 10.852176 9.873014 28 C 10.517024 11.393830 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964340 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578447 9.258262 8.873679 7.743906 38 H 9.086724 10.193704 10.677942 10.154963 9.078639 39 H 11.153696 12.155202 12.472528 11.858495 10.868305 40 H 9.988837 10.704925 10.538362 9.652473 8.885885 41 H 7.582844 8.384245 8.311547 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546150 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446186 10.754738 9.384779 34 H 9.029284 10.313600 10.695872 9.865573 8.517195 35 H 11.285603 12.318060 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468600 9.579065 8.554567 7.265390 43 H 7.692842 8.944023 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233199 7.071229 10.193277 38 H 4.586665 12.542907 9.258112 8.942269 11.559282 39 H 2.679547 14.679778 11.596381 11.124717 13.283131 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091470 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492023 10.401408 8.889871 43 H 3.311283 6.023461 7.659288 9.766474 9.016687 41 42 43 41 H 0.000000 42 H 6.527399 0.000000 43 H 6.649673 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860038241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000033 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1885 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000108 -0.000000259 2 9 -0.000000659 0.000001296 0.000000275 3 9 0.000000443 0.000000040 0.000000209 4 8 -0.000000658 0.000000077 -0.000000245 5 1 -0.000000698 0.000000340 -0.000000156 6 7 -0.000000997 -0.000000219 -0.000000513 7 7 -0.000000342 -0.000000241 -0.000000268 8 7 -0.000000512 -0.000000298 -0.000000318 9 7 0.000000247 -0.000000141 0.000000052 10 7 0.000001435 -0.000000448 0.000000440 11 6 -0.000000666 -0.000000170 -0.000000383 12 6 -0.000000867 -0.000000280 -0.000000512 13 6 -0.000000241 -0.000000356 -0.000000241 14 6 -0.000000265 0.000000010 -0.000000101 15 6 -0.000000182 0.000000399 0.000000079 16 6 -0.000000481 0.000000691 0.000000076 17 6 -0.000000392 0.000000959 0.000000247 18 6 -0.000000014 0.000001001 0.000000418 19 6 0.000000286 0.000000654 0.000000431 20 6 0.000000146 0.000000384 0.000000220 21 6 0.000000012 -0.000000056 -0.000000009 22 6 -0.000000043 -0.000000050 -0.000000066 23 6 -0.000000279 -0.000000165 -0.000000183 24 6 0.000000108 -0.000000186 -0.000000027 25 6 0.000000408 -0.000000247 0.000000074 26 6 0.000000294 -0.000000314 -0.000000015 27 6 0.000000563 -0.000000358 0.000000088 28 6 0.000000938 -0.000000346 0.000000255 29 6 0.000001044 -0.000000283 0.000000340 30 6 0.000000784 -0.000000226 0.000000250 31 6 0.000001225 -0.000000413 0.000000334 32 1 -0.000000653 -0.000000142 -0.000000346 33 1 -0.000001054 -0.000000304 -0.000000589 34 1 -0.000000755 0.000000697 -0.000000024 35 1 0.000000030 0.000001250 0.000000549 36 1 0.000000313 -0.000000054 0.000000104 37 1 -0.000000432 -0.000000204 -0.000000275 38 1 0.000000002 -0.000000328 -0.000000146 39 1 0.000000470 -0.000000422 0.000000019 40 1 0.000001350 -0.000000271 0.000000470 41 1 0.000000871 -0.000000171 0.000000304 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 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= 2.73D-12 DEPred=-2.09D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.59087235D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003448 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05648 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08491 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.419652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730132 2 9 0 -0.352819 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678580 5.922073 5.014922 5 1 0 1.729866 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426774 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242987 10.213571 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080285 6.424621 12.164971 27 6 0 0.738739 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770107 9.173887 12.576460 30 6 0 1.111095 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503275 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200952 5.356516 12.025074 39 1 0 0.594979 6.199629 14.246754 40 1 0 0.648772 10.238579 12.741182 41 1 0 1.257365 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998011 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929863 8.457949 7.343725 7.253730 27 C 6.079814 12.110989 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961015 8.844520 7.186478 7.080611 39 H 6.762142 12.963946 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046612 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287344 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205517 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463167 3.728837 4.841880 27 C 12.632735 11.758208 10.733193 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838354 9.618456 8.778783 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435340 4.086543 5.639627 39 H 13.423658 12.658919 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868849 3.501103 41 H 10.255164 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815366 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305880 27 C 12.802683 11.334559 9.360021 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357423 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542048 5.707943 6.866741 38 H 11.501788 9.841112 8.166733 7.374745 8.443114 39 H 13.664594 12.114023 10.239132 9.476272 10.435235 40 H 12.512534 11.523828 9.152583 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326480 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045354 10.084809 10.431888 9.819800 8.784991 27 C 10.274680 11.252027 11.508884 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114855 9.155384 8.352700 7.427915 31 C 11.879753 12.709099 12.735167 11.964353 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193748 10.677984 10.154990 9.078652 39 H 11.153726 12.155243 12.472569 11.858523 10.868320 40 H 9.988826 10.704910 10.538348 9.652467 8.885885 41 H 7.582825 8.384220 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546136 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882527 11.446178 10.754743 9.384785 34 H 9.029307 10.313621 10.695880 9.865569 8.517188 35 H 11.285640 12.318097 12.237853 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265404 43 H 7.692810 8.943995 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542883 9.258080 8.942303 11.559333 39 H 2.679547 14.679759 11.596355 11.124747 13.283181 40 H 2.681472 13.369774 11.384312 10.380571 11.221580 41 H 4.602936 10.954606 8.963127 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491985 10.401378 8.889895 43 H 3.311284 6.023452 7.659237 9.766434 9.016711 41 42 43 41 H 0.000000 42 H 6.527431 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858503542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000048 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000083 -0.000000252 2 9 -0.000000668 0.000001283 0.000000262 3 9 0.000000440 0.000000052 0.000000215 4 8 -0.000000642 0.000000091 -0.000000250 5 1 -0.000000721 0.000000323 -0.000000172 6 7 -0.000000996 -0.000000202 -0.000000543 7 7 -0.000000369 -0.000000229 -0.000000238 8 7 -0.000000473 -0.000000280 -0.000000361 9 7 0.000000239 -0.000000110 0.000000037 10 7 0.000001444 -0.000000453 0.000000424 11 6 -0.000000664 -0.000000220 -0.000000352 12 6 -0.000000892 -0.000000262 -0.000000487 13 6 -0.000000254 -0.000000335 -0.000000273 14 6 -0.000000282 0.000000040 -0.000000124 15 6 -0.000000189 0.000000318 0.000000077 16 6 -0.000000444 0.000000682 0.000000123 17 6 -0.000000372 0.000001030 0.000000275 18 6 -0.000000030 0.000000972 0.000000423 19 6 0.000000209 0.000000712 0.000000349 20 6 0.000000212 0.000000340 0.000000259 21 6 0.000000020 -0.000000024 -0.000000011 22 6 -0.000000052 -0.000000120 -0.000000041 23 6 -0.000000266 -0.000000192 -0.000000215 24 6 0.000000144 -0.000000178 -0.000000023 25 6 0.000000395 -0.000000233 0.000000062 26 6 0.000000281 -0.000000317 0.000000010 27 6 0.000000542 -0.000000356 0.000000080 28 6 0.000000941 -0.000000352 0.000000276 29 6 0.000001068 -0.000000290 0.000000355 30 6 0.000000793 -0.000000215 0.000000241 31 6 0.000001215 -0.000000412 0.000000335 32 1 -0.000000654 -0.000000140 -0.000000340 33 1 -0.000001049 -0.000000322 -0.000000590 34 1 -0.000000759 0.000000698 -0.000000034 35 1 0.000000050 0.000001249 0.000000565 36 1 0.000000309 -0.000000058 0.000000121 37 1 -0.000000436 -0.000000209 -0.000000277 38 1 -0.000000019 -0.000000333 -0.000000145 39 1 0.000000462 -0.000000424 0.000000014 40 1 0.000001361 -0.000000262 0.000000472 41 1 0.000000883 -0.000000170 0.000000309 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000325 -0.000000581 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000013 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= 9.09D-13 DEPred=-4.42D-12 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.86440828D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004069 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05653 -0.00000 0.00000 -0.00007 -0.00007 0.05647 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.170467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331332 7.730136 2 9 0 -0.352829 7.444779 1.377619 3 9 0 2.907611 10.175719 4.807864 4 8 0 2.678601 5.922071 5.014926 5 1 0 1.729888 5.728158 4.974038 6 7 0 5.251786 6.053669 1.657565 7 7 0 4.960965 8.133043 2.522912 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403808 1.456848 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547954 4.830520 14 6 0 2.867215 7.325247 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413915 3.174358 17 6 0 0.426763 8.133822 2.247582 18 6 0 0.414288 9.532595 2.229132 19 6 0 1.242962 10.213556 3.107061 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757079 5.490074 9.365803 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080213 6.424617 12.164954 27 6 0 0.738663 6.893829 13.426690 28 6 0 0.581020 8.273691 13.639507 29 6 0 0.770173 9.173894 12.576471 30 6 0 1.111164 8.694468 11.319406 31 6 0 0.228217 8.761949 14.939579 32 1 0 5.478901 7.860743 0.503264 33 1 0 4.821130 5.044710 3.509831 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281989 10.036580 1.560106 36 1 0 2.512612 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200821 5.356507 12.025046 39 1 0 0.594845 6.199624 14.246723 40 1 0 0.648891 10.238590 12.741204 41 1 0 1.257489 9.383465 10.496457 42 1 0 4.635618 8.596737 4.966884 43 1 0 4.951822 6.938785 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479216 3.689146 4.038281 4.715013 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706550 4.766963 4.229280 4.274542 10 N 9.379018 14.720955 11.618797 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490210 6.637305 4.468329 4.398298 24 C 2.575641 8.621210 6.095162 4.931405 4.900137 25 C 4.010475 9.852684 7.098530 6.394726 6.340076 26 C 4.697689 10.929819 8.457951 7.343726 7.253717 27 C 6.079815 12.110945 9.474138 8.687085 8.590031 28 C 6.791824 12.325302 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119332 8.449462 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638156 10.574949 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212152 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705294 5.243160 5.129183 38 H 4.404770 10.960949 8.844527 7.186479 7.080590 39 H 6.762144 12.963885 10.500014 9.468112 9.353785 40 H 7.178477 11.744781 8.248858 9.080057 9.046625 41 H 4.991981 9.460699 5.975840 6.636866 6.639393 42 H 4.933329 6.252554 2.346162 3.314522 4.083143 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132016 16 C 4.560271 3.911296 3.607674 5.631022 12.997683 17 C 5.287344 4.542554 4.603622 6.676107 13.794612 18 C 5.985901 4.766270 5.095838 6.925842 13.779591 19 C 5.956204 4.300385 4.657750 6.205510 12.996908 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463189 3.728838 4.841880 27 C 12.632753 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208324 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374658 4.264646 3.729322 5.830933 13.220849 35 H 6.818779 5.660302 6.103007 7.856579 14.463832 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152624 10.589542 9.435376 4.086546 5.639626 39 H 13.423684 12.658944 11.586531 5.835937 3.498547 40 H 12.710124 11.288968 10.584214 4.868845 3.501103 41 H 10.255143 8.880130 8.145729 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093471 26 C 11.533765 10.009447 8.122237 7.327449 8.305866 27 C 12.802699 11.334579 9.360042 8.589733 9.505038 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118898 10.980978 8.700752 7.966988 8.645797 30 C 10.774226 9.609996 7.357411 6.590907 7.312684 31 C 14.452296 13.192351 10.997148 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898179 6.542055 5.707944 6.866736 38 H 11.501818 9.841148 8.166773 7.374752 8.443096 39 H 13.664619 12.114051 10.239163 9.476276 10.435217 40 H 12.512515 11.523811 9.152561 8.458808 9.015591 41 H 10.079246 9.076870 6.726583 5.981322 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714186 24 C 6.612394 7.703783 8.076876 7.457405 6.354253 25 C 7.921756 8.924982 9.178716 8.497312 7.470778 26 C 9.045328 10.084773 10.431852 9.819775 8.784978 27 C 10.274654 11.251991 11.508848 10.852172 9.873012 28 C 10.517022 11.393828 11.480823 10.730036 9.831526 29 C 9.573854 10.386800 10.359669 9.538038 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879740 12.709081 12.735147 11.964337 11.117821 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372274 8.578446 9.258261 8.873677 7.743905 38 H 9.086718 10.193696 10.677934 10.154958 9.078636 39 H 11.153690 12.155194 12.472521 11.858490 10.868302 40 H 9.988839 10.704928 10.538364 9.652474 8.885885 41 H 7.582848 8.384250 8.311551 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410333 33 H 4.675926 5.288495 6.624136 7.230810 8.677650 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139843 9.260531 8.993827 10.036145 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106376 5.912725 7.107881 43 H 2.760519 3.459564 5.192572 5.362195 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546152 13.799265 14.025714 13.025314 11.694492 33 H 9.529416 10.882549 11.446187 10.754738 9.384777 34 H 9.029280 10.313596 10.695870 9.865574 8.517196 35 H 11.285597 12.318053 12.237831 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468604 9.579066 8.554565 7.265388 43 H 7.692848 8.944028 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085420 5.297138 3.913834 0.000000 35 H 13.449732 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071227 10.193275 38 H 4.586665 12.542911 9.258118 8.942263 11.559273 39 H 2.679547 14.679781 11.596386 11.124712 13.283122 40 H 2.681472 13.369754 11.384297 10.380586 11.221600 41 H 4.602936 10.954583 8.963106 7.968242 9.091475 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342408 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080208 8.492030 10.401413 8.889866 43 H 3.311283 6.023462 7.659297 9.766481 9.016683 41 42 43 41 H 0.000000 42 H 6.527393 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860369687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000057 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000499 -0.000000112 -0.000000271 2 9 -0.000000661 0.000001296 0.000000274 3 9 0.000000423 0.000000019 0.000000188 4 8 -0.000000667 0.000000062 -0.000000247 5 1 -0.000000685 0.000000350 -0.000000151 6 7 -0.000001000 -0.000000230 -0.000000492 7 7 -0.000000333 -0.000000232 -0.000000280 8 7 -0.000000519 -0.000000311 -0.000000318 9 7 0.000000248 -0.000000152 0.000000063 10 7 0.000001430 -0.000000443 0.000000452 11 6 -0.000000668 -0.000000147 -0.000000391 12 6 -0.000000862 -0.000000299 -0.000000515 13 6 -0.000000235 -0.000000356 -0.000000231 14 6 -0.000000263 -0.000000013 -0.000000083 15 6 -0.000000174 0.000000456 0.000000081 16 6 -0.000000500 0.000000683 0.000000054 17 6 -0.000000405 0.000000917 0.000000235 18 6 -0.000000007 0.000001018 0.000000409 19 6 0.000000334 0.000000628 0.000000487 20 6 0.000000143 0.000000422 0.000000219 21 6 0.000000008 -0.000000055 -0.000000009 22 6 -0.000000038 -0.000000034 -0.000000082 23 6 -0.000000282 -0.000000148 -0.000000165 24 6 0.000000099 -0.000000189 -0.000000021 25 6 0.000000410 -0.000000254 0.000000076 26 6 0.000000298 -0.000000312 -0.000000028 27 6 0.000000569 -0.000000363 0.000000087 28 6 0.000000937 -0.000000337 0.000000249 29 6 0.000001040 -0.000000280 0.000000333 30 6 0.000000780 -0.000000231 0.000000257 31 6 0.000001230 -0.000000416 0.000000328 32 1 -0.000000652 -0.000000141 -0.000000350 33 1 -0.000001055 -0.000000293 -0.000000593 34 1 -0.000000754 0.000000693 -0.000000021 35 1 0.000000016 0.000001255 0.000000538 36 1 0.000000315 -0.000000056 0.000000100 37 1 -0.000000432 -0.000000203 -0.000000274 38 1 0.000000008 -0.000000326 -0.000000146 39 1 0.000000472 -0.000000423 0.000000023 40 1 0.000001348 -0.000000276 0.000000469 41 1 0.000000868 -0.000000171 0.000000302 42 1 0.000000043 -0.000000427 -0.000000166 43 1 -0.000000328 -0.000000568 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000485 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 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= -2.05D-11 DEPred=-6.17D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.13199487D-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: 0.42576 0.57424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002337 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 3.38204 0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 0.00000 2.25889 A8 1.96413 0.00000 -0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 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D95 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.526302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178106 5.331332 7.730134 2 9 0 -0.352823 7.444796 1.377609 3 9 0 2.907620 10.175719 4.807865 4 8 0 2.678589 5.922072 5.014924 5 1 0 1.729875 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657570 7 7 0 4.960971 8.133034 2.522917 8 7 0 4.759209 7.181683 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995532 11 6 0 5.252195 7.403798 1.456854 12 6 0 4.934365 5.954320 2.939270 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867209 7.325246 5.116054 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413924 3.174352 17 6 0 0.426770 8.133835 2.247575 18 6 0 0.414301 9.532608 2.229125 19 6 0 1.242976 10.213565 3.107057 20 6 0 2.014230 9.506327 3.991425 21 6 0 2.512153 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757069 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080254 6.424619 12.164964 27 6 0 0.738707 6.893830 13.426700 28 6 0 0.581024 8.273689 13.639509 29 6 0 0.770135 9.173890 12.576464 30 6 0 1.111125 8.694465 11.319398 31 6 0 0.228223 8.761945 14.939583 32 1 0 5.478911 7.860732 0.503271 33 1 0 4.821118 5.044701 3.509834 34 1 0 1.144095 6.332383 3.136365 35 1 0 -0.281971 10.036597 1.560097 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614400 4.611564 9.978873 38 1 0 1.200896 5.356512 12.025062 39 1 0 0.594922 6.199627 14.246741 40 1 0 0.648823 10.238584 12.741191 41 1 0 1.257418 9.383460 10.496442 42 1 0 4.635618 8.596728 4.966888 43 1 0 4.951813 6.938775 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379018 14.720968 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490218 6.637305 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929844 8.457950 7.343725 7.253724 27 C 6.079814 12.110970 9.474138 8.687085 8.590037 28 C 6.791823 12.325313 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126401 6.915314 7.063251 7.031745 31 C 8.218716 13.638168 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705294 5.243160 5.129185 38 H 4.404768 10.960987 8.844523 7.186479 7.080602 39 H 6.762143 12.963920 10.500012 9.468112 9.353794 40 H 7.178476 11.744767 8.248865 9.080057 9.046617 41 H 4.991981 9.460677 5.975847 6.636865 6.639382 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911296 3.607674 5.631026 12.997690 17 C 5.287344 4.542554 4.603622 6.676112 13.794623 18 C 5.985901 4.766270 5.095838 6.925847 13.779603 19 C 5.956205 4.300385 4.657749 6.205514 12.996918 20 C 5.277267 3.567314 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368626 8.378149 2.445863 5.401555 26 C 11.311260 10.533172 9.463176 3.728837 4.841880 27 C 12.632742 11.758215 10.733201 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941677 10.131300 4.231624 3.518079 30 C 10.838351 9.618451 8.778779 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660302 6.103006 7.856585 14.463847 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664339 3.347441 7.724822 38 H 11.152605 10.589523 9.435355 4.086544 5.639627 39 H 13.423669 12.658929 11.586515 5.835936 3.498547 40 H 12.710134 11.288981 10.584226 4.868847 3.501103 41 H 10.255155 8.880145 8.145744 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184082 5.630653 4.760318 5.902262 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533755 10.009434 8.122223 7.327447 8.305874 27 C 12.802689 11.334567 9.360030 8.589732 9.505046 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700758 7.966990 8.645798 30 C 10.774232 9.610001 7.357418 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707943 6.866739 38 H 11.501801 9.841127 8.166750 7.374748 8.443106 39 H 13.664605 12.114035 10.239145 9.476274 10.435228 40 H 12.512526 11.523821 9.152574 8.458812 9.015589 41 H 10.079259 9.076882 6.726600 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716472 6.141978 5.531509 4.326479 23 C 6.509809 7.708976 8.311272 7.857960 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924991 9.178725 8.497319 7.470783 26 C 9.045343 10.084794 10.431873 9.819790 8.784986 27 C 10.274669 11.252012 11.508869 10.852187 9.873020 28 C 10.517029 11.393837 11.480833 10.730044 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879748 12.709091 12.735159 11.964346 11.117827 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578452 9.258267 8.873682 7.743908 38 H 9.086740 10.193726 10.677963 10.154977 9.078645 39 H 11.153711 12.155222 12.472549 11.858509 10.868312 40 H 9.988832 10.704917 10.538355 9.652470 8.885885 41 H 7.582835 8.384232 8.311535 7.435879 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677646 34 H 3.900275 4.641932 6.315940 6.646484 8.020027 35 H 6.056508 7.139846 9.260539 8.993835 10.036156 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866241 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107877 43 H 2.760519 3.459560 5.192565 5.362189 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546143 13.799256 14.025712 13.025320 11.694498 33 H 9.529402 10.882536 11.446182 10.754741 9.384781 34 H 9.029296 10.313610 10.695876 9.865571 8.517192 35 H 11.285621 12.318078 12.237844 11.100070 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316908 9.468590 9.579063 8.554573 7.265397 43 H 7.692826 8.944009 9.302257 8.487187 7.160047 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085427 5.297138 3.913834 0.000000 35 H 13.449746 6.248122 7.400136 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071232 10.193283 38 H 4.586665 12.542895 9.258096 8.942286 11.559308 39 H 2.679547 14.679768 11.596368 11.124732 13.283156 40 H 2.681472 13.369766 11.384306 10.380577 11.221588 41 H 4.602936 10.954597 8.963118 7.968227 9.091456 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678934 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562817 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492004 10.401393 8.889883 43 H 3.311284 6.023456 7.659263 9.766454 9.016699 41 42 43 41 H 0.000000 42 H 6.527415 0.000000 43 H 6.649690 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859334219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000033 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3396. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2502 1747. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000094 -0.000000250 2 9 -0.000000662 0.000001289 0.000000270 3 9 0.000000481 0.000000078 0.000000246 4 8 -0.000000646 0.000000091 -0.000000245 5 1 -0.000000716 0.000000326 -0.000000164 6 7 -0.000000994 -0.000000201 -0.000000541 7 7 -0.000000357 -0.000000254 -0.000000241 8 7 -0.000000496 -0.000000274 -0.000000338 9 7 0.000000244 -0.000000122 0.000000037 10 7 0.000001443 -0.000000456 0.000000416 11 6 -0.000000664 -0.000000202 -0.000000374 12 6 -0.000000878 -0.000000262 -0.000000494 13 6 -0.000000250 -0.000000353 -0.000000268 14 6 -0.000000269 0.000000048 -0.000000127 15 6 -0.000000186 0.000000308 0.000000083 16 6 -0.000000458 0.000000697 0.000000103 17 6 -0.000000372 0.000001026 0.000000267 18 6 -0.000000018 0.000000980 0.000000427 19 6 0.000000215 0.000000686 0.000000352 20 6 0.000000144 0.000000332 0.000000217 21 6 0.000000017 -0.000000049 -0.000000019 22 6 -0.000000052 -0.000000088 -0.000000036 23 6 -0.000000270 -0.000000184 -0.000000202 24 6 0.000000125 -0.000000184 -0.000000031 25 6 0.000000400 -0.000000237 0.000000074 26 6 0.000000285 -0.000000319 -0.000000006 27 6 0.000000551 -0.000000373 0.000000082 28 6 0.000000941 -0.000000362 0.000000262 29 6 0.000001062 -0.000000273 0.000000333 30 6 0.000000796 -0.000000224 0.000000232 31 6 0.000001209 -0.000000394 0.000000380 32 1 -0.000000654 -0.000000141 -0.000000342 33 1 -0.000001052 -0.000000318 -0.000000586 34 1 -0.000000757 0.000000703 -0.000000027 35 1 0.000000049 0.000001243 0.000000568 36 1 0.000000311 -0.000000050 0.000000114 37 1 -0.000000434 -0.000000204 -0.000000276 38 1 -0.000000011 -0.000000330 -0.000000147 39 1 0.000000462 -0.000000423 0.000000018 40 1 0.000001358 -0.000000260 0.000000475 41 1 0.000000880 -0.000000171 0.000000309 42 1 0.000000046 -0.000000429 -0.000000163 43 1 -0.000000323 -0.000000577 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 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 0.000000010 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= 1.73D-11 DEPred=-7.53D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.31430406D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09445 -0.00000 0.00000 -0.00003 -0.00003 -3.09448 D80 0.04735 -0.00000 0.00000 -0.00003 -0.00003 0.04732 D81 0.05651 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.735325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178118 5.331331 7.730136 2 9 0 -0.352828 7.444780 1.377618 3 9 0 2.907612 10.175719 4.807864 4 8 0 2.678599 5.922071 5.014925 5 1 0 1.729887 5.728158 4.974038 6 7 0 5.251787 6.053669 1.657565 7 7 0 4.960966 8.133042 2.522913 8 7 0 4.759210 7.181691 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995528 11 6 0 5.252190 7.403808 1.456849 12 6 0 4.934370 5.954328 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171941 7.413916 3.174357 17 6 0 0.426764 8.133823 2.247581 18 6 0 0.414289 9.532596 2.229132 19 6 0 1.242963 10.213557 3.107060 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175593 7.115835 7.593917 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080216 6.424617 12.164955 27 6 0 0.738667 6.893829 13.426690 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770170 9.173894 12.576471 30 6 0 1.111161 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478902 7.860743 0.503265 33 1 0 4.821129 5.044709 3.509831 34 1 0 1.144100 6.332375 3.136371 35 1 0 -0.281988 10.036582 1.560105 36 1 0 2.512611 8.915722 6.589207 37 1 0 1.614414 4.611563 9.978876 38 1 0 1.200827 5.356507 12.025047 39 1 0 0.594852 6.199624 14.246724 40 1 0 0.648886 10.238590 12.741203 41 1 0 1.257484 9.383465 10.496456 42 1 0 4.635618 8.596736 4.966885 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844365 5.781459 5.693051 4.232077 4.848580 7 N 6.535213 5.479216 3.689145 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634525 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095162 4.931406 4.900137 25 C 4.010475 9.852685 7.098530 6.394726 6.340076 26 C 4.697689 10.929821 8.457951 7.343726 7.253717 27 C 6.079815 12.110948 9.474138 8.687085 8.590031 28 C 6.791824 12.325303 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449463 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638157 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705294 5.243160 5.129183 38 H 4.404769 10.960952 8.844527 7.186479 7.080590 39 H 6.762144 12.963889 10.500013 9.468113 9.353785 40 H 7.178477 11.744780 8.248858 9.080057 9.046624 41 H 4.991981 9.460698 5.975840 6.636866 6.639392 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794613 18 C 5.985901 4.766270 5.095838 6.925842 13.779592 19 C 5.956204 4.300385 4.657749 6.205511 12.996909 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368628 8.378152 2.445863 5.401555 26 C 11.311270 10.533182 9.463188 3.728838 4.841880 27 C 12.632752 11.758224 10.733211 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941671 10.131295 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590720 14.022348 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856579 14.463834 36 H 6.325782 4.810590 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152623 10.589540 9.435374 4.086546 5.639626 39 H 13.423683 12.658942 11.586530 5.835937 3.498547 40 H 12.710125 11.288969 10.584215 4.868846 3.501103 41 H 10.255144 8.880131 8.145730 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533764 10.009446 8.122235 7.327448 8.305867 27 C 12.802698 11.334578 9.360041 8.589733 9.505039 28 C 13.076455 11.782456 9.622239 8.875555 9.660744 29 C 12.118898 10.980978 8.700752 7.966989 8.645797 30 C 10.774226 9.609997 7.357412 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542054 5.707944 6.866737 38 H 11.501817 9.841146 8.166771 7.374752 8.443096 39 H 13.664618 12.114050 10.239161 9.476276 10.435218 40 H 12.512516 11.523812 9.152562 8.458809 9.015591 41 H 10.079246 9.076871 6.726584 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326478 23 C 6.509805 7.708971 8.311266 7.857956 6.714187 24 C 6.612394 7.703784 8.076876 7.457405 6.354253 25 C 7.921756 8.924983 9.178717 8.497313 7.470779 26 C 9.045329 10.084775 10.431854 9.819776 8.784979 27 C 10.274656 11.251993 11.508850 10.852173 9.873012 28 C 10.517023 11.393829 11.480824 10.730036 9.831527 29 C 9.573854 10.386801 10.359669 9.538038 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879741 12.709082 12.735148 11.964338 11.117822 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086720 10.193699 10.677936 10.154959 9.078637 39 H 11.153692 12.155197 12.472523 11.858491 10.868303 40 H 9.988839 10.704927 10.538363 9.652474 8.885885 41 H 7.582847 8.384249 8.311550 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288496 6.624136 7.230811 8.677650 34 H 3.900275 4.641930 6.315936 6.646479 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930414 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192572 5.362195 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546151 13.799264 14.025713 13.025315 11.694493 33 H 9.529415 10.882548 11.446187 10.754738 9.384778 34 H 9.029282 10.313597 10.695871 9.865574 8.517196 35 H 11.285599 12.318055 12.237832 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579065 8.554566 7.265388 43 H 7.692846 8.944027 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085421 5.297138 3.913834 0.000000 35 H 13.449734 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071228 10.193276 38 H 4.586665 12.542910 9.258116 8.942265 11.559276 39 H 2.679547 14.679780 11.596385 11.124714 13.283125 40 H 2.681472 13.369755 11.384298 10.380586 11.221599 41 H 4.602936 10.954584 8.963107 7.968241 9.091474 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492027 10.401411 8.889867 43 H 3.311284 6.023462 7.659294 9.766479 9.016684 41 42 43 41 H 0.000000 42 H 6.527395 0.000000 43 H 6.649669 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860163508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2610 1225. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000105 -0.000000278 2 9 -0.000000664 0.000001291 0.000000268 3 9 0.000000401 0.000000004 0.000000171 4 8 -0.000000664 0.000000061 -0.000000251 5 1 -0.000000689 0.000000349 -0.000000155 6 7 -0.000001001 -0.000000231 -0.000000492 7 7 -0.000000341 -0.000000217 -0.000000276 8 7 -0.000000506 -0.000000315 -0.000000338 9 7 0.000000242 -0.000000147 0.000000065 10 7 0.000001432 -0.000000443 0.000000450 11 6 -0.000000668 -0.000000157 -0.000000378 12 6 -0.000000869 -0.000000301 -0.000000508 13 6 -0.000000237 -0.000000343 -0.000000235 14 6 -0.000000270 -0.000000024 -0.000000079 15 6 -0.000000174 0.000000470 0.000000079 16 6 -0.000000495 0.000000671 0.000000062 17 6 -0.000000406 0.000000916 0.000000240 18 6 -0.000000011 0.000001023 0.000000407 19 6 0.000000336 0.000000628 0.000000493 20 6 0.000000176 0.000000434 0.000000237 21 6 0.000000011 -0.000000041 -0.000000007 22 6 -0.000000038 -0.000000051 -0.000000083 23 6 -0.000000278 -0.000000151 -0.000000167 24 6 0.000000113 -0.000000186 -0.000000014 25 6 0.000000405 -0.000000251 0.000000070 26 6 0.000000295 -0.000000308 -0.000000023 27 6 0.000000564 -0.000000365 0.000000083 28 6 0.000000940 -0.000000336 0.000000243 29 6 0.000001047 -0.000000282 0.000000337 30 6 0.000000780 -0.000000232 0.000000261 31 6 0.000001227 -0.000000417 0.000000327 32 1 -0.000000652 -0.000000140 -0.000000349 33 1 -0.000001054 -0.000000294 -0.000000595 34 1 -0.000000755 0.000000689 -0.000000024 35 1 0.000000015 0.000001258 0.000000536 36 1 0.000000314 -0.000000058 0.000000104 37 1 -0.000000434 -0.000000205 -0.000000276 38 1 0.000000003 -0.000000326 -0.000000144 39 1 0.000000470 -0.000000424 0.000000023 40 1 0.000001349 -0.000000276 0.000000470 41 1 0.000000870 -0.000000170 0.000000303 42 1 0.000000042 -0.000000426 -0.000000167 43 1 -0.000000328 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000485 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 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= -2.14D-11 DEPred=-1.74D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.14612086D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00006 0.00006 -3.09442 D80 0.04732 0.00000 0.00000 0.00006 0.00006 0.04738 D81 0.05647 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.785718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730131 2 9 0 -0.352819 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807866 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080285 6.424621 12.164971 27 6 0 0.738740 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770106 9.173887 12.576460 30 6 0 1.111095 8.694463 11.319393 31 6 0 0.228228 8.761942 14.939585 32 1 0 5.478919 7.860724 0.503276 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200953 5.356516 12.025074 39 1 0 0.594981 6.199629 14.246755 40 1 0 0.648771 10.238579 12.741181 41 1 0 1.257364 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706560 4.766964 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252149 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110989 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915318 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911565 5.522703 5.652895 6.212156 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961015 8.844520 7.186478 7.080611 39 H 6.762142 12.963947 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248871 9.080057 9.046611 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911296 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277267 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374659 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103005 7.856589 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435339 4.086543 5.639627 39 H 13.423658 12.658918 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584235 4.868849 3.501102 41 H 10.255164 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334559 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166733 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512535 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819800 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114855 9.155385 8.352700 7.427915 31 C 11.879753 12.709099 12.735168 11.964354 11.117832 32 H 5.087663 5.351759 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193749 10.677984 10.154991 9.078653 39 H 11.153726 12.155243 12.472570 11.858523 10.868320 40 H 9.988826 10.704910 10.538348 9.652468 8.885885 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313621 10.695880 9.865568 8.517188 35 H 11.285640 12.318097 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938407 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554579 7.265404 43 H 7.692810 8.943995 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193289 38 H 4.586665 12.542882 9.258079 8.942304 11.559334 39 H 2.679547 14.679758 11.596355 11.124748 13.283181 40 H 2.681472 13.369774 11.384312 10.380570 11.221580 41 H 4.602936 10.954607 8.963127 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491985 10.401378 8.889895 43 H 3.311284 6.023451 7.659237 9.766433 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858494901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000055 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2610 1225. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000499 -0.000000094 -0.000000250 2 9 -0.000000665 0.000001287 0.000000264 3 9 0.000000406 0.000000025 0.000000187 4 8 -0.000000641 0.000000088 -0.000000251 5 1 -0.000000720 0.000000327 -0.000000172 6 7 -0.000000996 -0.000000214 -0.000000541 7 7 -0.000000368 -0.000000219 -0.000000250 8 7 -0.000000472 -0.000000290 -0.000000352 9 7 0.000000233 -0.000000123 0.000000064 10 7 0.000001450 -0.000000459 0.000000407 11 6 -0.000000664 -0.000000216 -0.000000347 12 6 -0.000000892 -0.000000261 -0.000000498 13 6 -0.000000250 -0.000000330 -0.000000263 14 6 -0.000000281 0.000000016 -0.000000126 15 6 -0.000000192 0.000000354 0.000000076 16 6 -0.000000451 0.000000674 0.000000116 17 6 -0.000000378 0.000001011 0.000000269 18 6 -0.000000034 0.000000977 0.000000427 19 6 0.000000231 0.000000701 0.000000371 20 6 0.000000240 0.000000375 0.000000274 21 6 0.000000020 -0.000000016 0.000000000 22 6 -0.000000051 -0.000000117 -0.000000044 23 6 -0.000000273 -0.000000177 -0.000000209 24 6 0.000000143 -0.000000170 -0.000000029 25 6 0.000000398 -0.000000239 0.000000057 26 6 0.000000291 -0.000000307 -0.000000017 27 6 0.000000554 -0.000000415 0.000000067 28 6 0.000000951 -0.000000357 0.000000240 29 6 0.000001072 -0.000000257 0.000000308 30 6 0.000000792 -0.000000236 0.000000234 31 6 0.000001186 -0.000000375 0.000000436 32 1 -0.000000654 -0.000000142 -0.000000340 33 1 -0.000001049 -0.000000319 -0.000000591 34 1 -0.000000758 0.000000693 -0.000000034 35 1 0.000000046 0.000001253 0.000000557 36 1 0.000000308 -0.000000056 0.000000119 37 1 -0.000000433 -0.000000206 -0.000000283 38 1 -0.000000018 -0.000000328 -0.000000139 39 1 0.000000462 -0.000000425 0.000000027 40 1 0.000001356 -0.000000256 0.000000479 41 1 0.000000879 -0.000000170 0.000000313 42 1 0.000000045 -0.000000426 -0.000000166 43 1 -0.000000328 -0.000000581 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000486 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 0.000000011 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= -8.19D-12 DEPred=-5.79D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.72788309D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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-3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00004 -0.00004 -3.09446 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04734 D81 0.05653 -0.00000 0.00000 -0.00004 -0.00004 0.05650 D82 -3.08485 -0.00000 0.00000 -0.00004 -0.00004 -3.08489 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.143360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352825 7.444792 1.377612 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678592 5.922072 5.014924 5 1 0 1.729879 5.728162 4.974036 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960969 8.133036 2.522915 8 7 0 4.759209 7.181686 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403800 1.456853 12 6 0 4.934366 5.954322 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413922 3.174354 17 6 0 0.426768 8.133832 2.247577 18 6 0 0.414298 9.532605 2.229127 19 6 0 1.242973 10.213563 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080244 6.424618 12.164961 27 6 0 0.738696 6.893830 13.426697 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770145 9.173891 12.576466 30 6 0 1.111135 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860734 0.503269 33 1 0 4.821121 5.044703 3.509834 34 1 0 1.144096 6.332381 3.136367 35 1 0 -0.281976 10.036593 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614404 4.611564 9.978874 38 1 0 1.200877 5.356511 12.025058 39 1 0 0.594902 6.199626 14.246736 40 1 0 0.648840 10.238585 12.741194 41 1 0 1.257436 9.383461 10.496446 42 1 0 4.635618 8.596731 4.966887 43 1 0 4.951816 6.938778 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157296 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274543 10 N 9.379018 14.720964 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098531 6.394726 6.340077 26 C 4.697688 10.929838 8.457950 7.343725 7.253722 27 C 6.079814 12.110964 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960977 8.844524 7.186479 7.080599 39 H 6.762143 12.963911 10.500013 9.468112 9.353792 40 H 7.178476 11.744770 8.248863 9.080057 9.046619 41 H 4.991981 9.460683 5.975845 6.636865 6.639385 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997689 17 C 5.287344 4.542554 4.603622 6.676111 13.794620 18 C 5.985901 4.766270 5.095838 6.925846 13.779600 19 C 5.956205 4.300385 4.657749 6.205513 12.996915 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311262 10.533175 9.463179 3.728837 4.841880 27 C 12.632745 11.758218 10.733204 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941676 10.131298 4.231624 3.518079 30 C 10.838349 9.618450 8.778777 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856583 14.463843 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152609 10.589528 9.435361 4.086545 5.639627 39 H 13.423673 12.658933 11.586519 5.835936 3.498547 40 H 12.710131 11.288978 10.584223 4.868847 3.501103 41 H 10.255152 8.880141 8.145740 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533757 10.009437 8.122226 7.327447 8.305872 27 C 12.802692 11.334570 9.360033 8.589732 9.505044 28 C 13.076454 11.782453 9.622237 8.875556 9.660747 29 C 12.118902 10.980980 8.700756 7.966990 8.645798 30 C 10.774230 9.609999 7.357416 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501805 9.841132 8.166756 7.374749 8.443103 39 H 13.664608 12.114039 10.239150 9.476274 10.435225 40 H 12.512523 11.523818 9.152571 8.458811 9.015589 41 H 10.079256 9.076879 6.726596 5.981325 6.579236 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178723 8.497317 7.470782 26 C 9.045339 10.084788 10.431868 9.819786 8.784984 27 C 10.274665 11.252006 11.508864 10.852183 9.873018 28 C 10.517027 11.393835 11.480831 10.730042 9.831530 29 C 9.573852 10.386799 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155388 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087662 5.351759 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086734 10.193718 10.677955 10.154972 9.078643 39 H 11.153705 12.155215 12.472542 11.858504 10.868310 40 H 9.988834 10.704920 10.538357 9.652471 8.885885 41 H 7.582838 8.384237 8.311539 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494866 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624131 7.230807 8.677646 34 H 3.900275 4.641931 6.315939 6.646482 8.020025 35 H 6.056508 7.139846 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799258 14.025713 13.025319 11.694497 33 H 9.529405 10.882539 11.446183 10.754739 9.384780 34 H 9.029292 10.313607 10.695874 9.865571 8.517193 35 H 11.285615 12.318072 12.237840 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316913 9.468594 9.579064 8.554572 7.265395 43 H 7.692832 8.944014 9.302259 8.487186 7.160045 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449743 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233196 7.071231 10.193281 38 H 4.586665 12.542899 9.258101 8.942280 11.559299 39 H 2.679547 14.679772 11.596372 11.124727 13.283147 40 H 2.681472 13.369763 11.384303 10.380579 11.221591 41 H 4.602936 10.954593 8.963114 7.968231 9.091461 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492011 10.401399 8.889879 43 H 3.311284 6.023458 7.659272 9.766461 9.016695 41 42 43 41 H 0.000000 42 H 6.527410 0.000000 43 H 6.649684 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859563423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000033 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2695 596. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000502 -0.000000105 -0.000000253 2 9 -0.000000659 0.000001296 0.000000276 3 9 0.000000475 0.000000067 0.000000237 4 8 -0.000000654 0.000000084 -0.000000243 5 1 -0.000000705 0.000000335 -0.000000157 6 7 -0.000000997 -0.000000208 -0.000000520 7 7 -0.000000345 -0.000000250 -0.000000258 8 7 -0.000000510 -0.000000287 -0.000000323 9 7 0.000000249 -0.000000136 0.000000047 10 7 0.000001439 -0.000000454 0.000000425 11 6 -0.000000666 -0.000000178 -0.000000385 12 6 -0.000000869 -0.000000276 -0.000000503 13 6 -0.000000245 -0.000000363 -0.000000255 14 6 -0.000000262 0.000000030 -0.000000118 15 6 -0.000000181 0.000000348 0.000000082 16 6 -0.000000478 0.000000701 0.000000079 17 6 -0.000000383 0.000000992 0.000000256 18 6 -0.000000009 0.000000989 0.000000420 19 6 0.000000251 0.000000659 0.000000393 20 6 0.000000125 0.000000360 0.000000210 21 6 0.000000012 -0.000000059 -0.000000014 22 6 -0.000000047 -0.000000059 -0.000000056 23 6 -0.000000275 -0.000000169 -0.000000187 24 6 0.000000111 -0.000000188 -0.000000033 25 6 0.000000405 -0.000000246 0.000000083 26 6 0.000000293 -0.000000310 -0.000000018 27 6 0.000000562 -0.000000368 0.000000087 28 6 0.000000941 -0.000000359 0.000000246 29 6 0.000001049 -0.000000274 0.000000333 30 6 0.000000788 -0.000000230 0.000000242 31 6 0.000001216 -0.000000399 0.000000368 32 1 -0.000000653 -0.000000140 -0.000000346 33 1 -0.000001054 -0.000000310 -0.000000587 34 1 -0.000000755 0.000000702 -0.000000022 35 1 0.000000038 0.000001245 0.000000559 36 1 0.000000313 -0.000000049 0.000000108 37 1 -0.000000432 -0.000000203 -0.000000275 38 1 0.000000000 -0.000000330 -0.000000146 39 1 0.000000468 -0.000000420 0.000000021 40 1 0.000001351 -0.000000267 0.000000474 41 1 0.000000873 -0.000000170 0.000000306 42 1 0.000000046 -0.000000427 -0.000000164 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 0.000000008 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=-2.14D-12 R=-6.15D+00 Trust test=-6.15D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.31835843D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00004 0.00004 0.05653 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.111847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730131 2 9 0 -0.352819 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053651 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383979 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080285 6.424621 12.164971 27 6 0 0.738740 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770106 9.173887 12.576459 30 6 0 1.111095 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503275 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978871 38 1 0 1.200953 5.356516 12.025074 39 1 0 0.594981 6.199629 14.246755 40 1 0 0.648771 10.238579 12.741181 41 1 0 1.257363 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966891 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940635 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872276 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490223 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110989 9.474138 8.687085 8.590042 28 C 6.791822 12.325321 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063250 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961015 8.844520 7.186478 7.080611 39 H 6.762142 12.963946 10.500011 9.468112 9.353802 40 H 7.178476 11.744755 8.248870 9.080057 9.046611 41 H 4.991981 9.460660 5.975852 6.636865 6.639374 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205517 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368625 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838354 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302932 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435339 4.086543 5.639627 39 H 13.423658 12.658918 11.586503 5.835936 3.498547 40 H 12.710141 11.288991 10.584235 4.868849 3.501103 41 H 10.255164 8.880157 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305880 27 C 12.802682 11.334559 9.360020 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452294 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166733 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435235 40 H 12.512535 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819800 8.784992 27 C 10.274680 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879753 12.709099 12.735167 11.964354 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193749 10.677984 10.154991 9.078652 39 H 11.153726 12.155243 12.472570 11.858523 10.868320 40 H 9.988826 10.704909 10.538348 9.652467 8.885885 41 H 7.582824 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993841 10.036163 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313621 10.695880 9.865568 8.517188 35 H 11.285640 12.318097 12.237853 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316897 9.468580 9.579060 8.554579 7.265404 43 H 7.692810 8.943995 9.302252 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297137 3.913835 0.000000 35 H 13.449757 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586666 12.542882 9.258079 8.942304 11.559334 39 H 2.679547 14.679759 11.596354 11.124748 13.283181 40 H 2.681472 13.369775 11.384312 10.380570 11.221580 41 H 4.602936 10.954607 8.963127 7.968217 9.091441 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491985 10.401378 8.889895 43 H 3.311284 6.023452 7.659237 9.766433 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858477106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000033 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2354 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2318 1864. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000086 -0.000000257 2 9 -0.000000668 0.000001283 0.000000262 3 9 0.000000440 0.000000050 0.000000213 4 8 -0.000000645 0.000000085 -0.000000251 5 1 -0.000000716 0.000000328 -0.000000169 6 7 -0.000000996 -0.000000206 -0.000000539 7 7 -0.000000365 -0.000000232 -0.000000239 8 7 -0.000000478 -0.000000282 -0.000000359 9 7 0.000000239 -0.000000118 0.000000044 10 7 0.000001444 -0.000000454 0.000000420 11 6 -0.000000664 -0.000000211 -0.000000358 12 6 -0.000000889 -0.000000266 -0.000000487 13 6 -0.000000251 -0.000000337 -0.000000271 14 6 -0.000000279 0.000000030 -0.000000119 15 6 -0.000000186 0.000000336 0.000000082 16 6 -0.000000454 0.000000680 0.000000109 17 6 -0.000000376 0.000001016 0.000000270 18 6 -0.000000027 0.000000981 0.000000422 19 6 0.000000228 0.000000696 0.000000371 20 6 0.000000199 0.000000355 0.000000249 21 6 0.000000019 -0.000000027 -0.000000012 22 6 -0.000000050 -0.000000111 -0.000000044 23 6 -0.000000267 -0.000000183 -0.000000204 24 6 0.000000138 -0.000000180 -0.000000024 25 6 0.000000396 -0.000000236 0.000000066 26 6 0.000000284 -0.000000314 -0.000000003 27 6 0.000000547 -0.000000374 0.000000078 28 6 0.000000943 -0.000000355 0.000000260 29 6 0.000001068 -0.000000277 0.000000339 30 6 0.000000794 -0.000000225 0.000000240 31 6 0.000001209 -0.000000401 0.000000366 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000317 -0.000000591 34 1 -0.000000758 0.000000697 -0.000000032 35 1 0.000000045 0.000001250 0.000000562 36 1 0.000000310 -0.000000056 0.000000119 37 1 -0.000000436 -0.000000207 -0.000000278 38 1 -0.000000016 -0.000000331 -0.000000145 39 1 0.000000462 -0.000000424 0.000000018 40 1 0.000001359 -0.000000262 0.000000475 41 1 0.000000882 -0.000000170 0.000000309 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000486 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 0.000000010 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= -2.68D-11 DEPred=-2.11D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.49079065D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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-3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05653 -0.00000 0.00000 -0.00005 -0.00005 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00005 -0.00005 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.209829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181689 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158449 15.995529 11 6 0 5.252191 7.403804 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867213 7.325247 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413918 3.174356 17 6 0 0.426765 8.133827 2.247580 18 6 0 0.414292 9.532600 2.229130 19 6 0 1.242967 10.213559 3.107060 20 6 0 2.014225 9.506324 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080226 6.424617 12.164957 27 6 0 0.738677 6.893830 13.426693 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770161 9.173893 12.576469 30 6 0 1.111152 8.694467 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478904 7.860739 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144098 6.332377 3.136369 35 1 0 -0.281983 10.036586 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614410 4.611563 9.978875 38 1 0 1.200845 5.356508 12.025051 39 1 0 0.594870 6.199625 14.246729 40 1 0 0.648869 10.238588 12.741200 41 1 0 1.257466 9.383463 10.496452 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929827 8.457951 7.343725 7.253719 27 C 6.079815 12.110953 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522701 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129184 38 H 4.404769 10.960961 8.844526 7.186479 7.080594 39 H 6.762144 12.963896 10.500013 9.468113 9.353788 40 H 7.178477 11.744776 8.248860 9.080057 9.046622 41 H 4.991981 9.460692 5.975842 6.636865 6.639390 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657750 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090809 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311267 10.533179 9.463184 3.728838 4.841880 27 C 12.632749 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778775 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103007 7.856581 14.463837 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435369 4.086546 5.639627 39 H 13.423679 12.658939 11.586526 5.835936 3.498547 40 H 12.710127 11.288973 10.584218 4.868846 3.501103 41 H 10.255147 8.880135 8.145734 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533762 10.009443 8.122232 7.327448 8.305869 27 C 12.802696 11.334575 9.360038 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645797 30 C 10.774228 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841141 8.166766 7.374751 8.443099 39 H 13.664614 12.114046 10.239157 9.476275 10.435221 40 H 12.512519 11.523814 9.152566 8.458810 9.015590 41 H 10.079250 9.076874 6.726589 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457407 6.354254 25 C 7.921757 8.924985 9.178719 8.497314 7.470780 26 C 9.045332 10.084780 10.431859 9.819780 8.784981 27 C 10.274659 11.251998 11.508855 10.852177 9.873014 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709084 12.735151 11.964340 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086725 10.193706 10.677943 10.154964 9.078639 39 H 11.153697 12.155203 12.472530 11.858496 10.868305 40 H 9.988837 10.704924 10.538361 9.652473 8.885885 41 H 7.582843 8.384244 8.311546 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529411 10.882544 11.446185 10.754739 9.384779 34 H 9.029285 10.313601 10.695872 9.865573 8.517195 35 H 11.285604 12.318061 12.237835 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468599 9.579065 8.554568 7.265391 43 H 7.692841 8.944022 9.302261 8.487183 7.160042 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297137 3.913834 0.000000 35 H 13.449737 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542906 9.258111 8.942271 11.559284 39 H 2.679547 14.679777 11.596380 11.124719 13.283133 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954588 8.963110 7.968237 9.091469 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342406 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492022 10.401407 8.889872 43 H 3.311283 6.023460 7.659286 9.766472 9.016688 41 42 43 41 H 0.000000 42 H 6.527401 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859965107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3240 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000111 -0.000000266 2 9 -0.000000660 0.000001296 0.000000275 3 9 0.000000441 0.000000035 0.000000205 4 8 -0.000000661 0.000000070 -0.000000246 5 1 -0.000000694 0.000000345 -0.000000153 6 7 -0.000000998 -0.000000222 -0.000000504 7 7 -0.000000338 -0.000000238 -0.000000271 8 7 -0.000000516 -0.000000301 -0.000000321 9 7 0.000000246 -0.000000149 0.000000062 10 7 0.000001435 -0.000000449 0.000000436 11 6 -0.000000667 -0.000000159 -0.000000388 12 6 -0.000000865 -0.000000290 -0.000000510 13 6 -0.000000238 -0.000000357 -0.000000239 14 6 -0.000000262 -0.000000002 -0.000000096 15 6 -0.000000176 0.000000423 0.000000083 16 6 -0.000000494 0.000000687 0.000000061 17 6 -0.000000397 0.000000942 0.000000243 18 6 -0.000000008 0.000001012 0.000000414 19 6 0.000000308 0.000000632 0.000000457 20 6 0.000000134 0.000000404 0.000000212 21 6 0.000000011 -0.000000056 -0.000000012 22 6 -0.000000042 -0.000000044 -0.000000069 23 6 -0.000000280 -0.000000153 -0.000000170 24 6 0.000000106 -0.000000188 -0.000000026 25 6 0.000000408 -0.000000251 0.000000078 26 6 0.000000297 -0.000000310 -0.000000030 27 6 0.000000568 -0.000000381 0.000000083 28 6 0.000000941 -0.000000349 0.000000238 29 6 0.000001046 -0.000000268 0.000000320 30 6 0.000000785 -0.000000236 0.000000248 31 6 0.000001216 -0.000000398 0.000000373 32 1 -0.000000652 -0.000000141 -0.000000348 33 1 -0.000001055 -0.000000299 -0.000000591 34 1 -0.000000754 0.000000695 -0.000000021 35 1 0.000000023 0.000001252 0.000000545 36 1 0.000000314 -0.000000052 0.000000103 37 1 -0.000000432 -0.000000202 -0.000000276 38 1 0.000000005 -0.000000326 -0.000000145 39 1 0.000000469 -0.000000423 0.000000026 40 1 0.000001349 -0.000000270 0.000000474 41 1 0.000000870 -0.000000171 0.000000305 42 1 0.000000044 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000570 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 0.000000013 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= 4.09D-11 DEPred=-4.21D-12 R=-9.72D+00 Trust test=-9.72D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.82779088D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00006 0.05654 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-6.084156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178092 5.331333 7.730131 2 9 0 -0.352817 7.444814 1.377598 3 9 0 2.907628 10.175719 4.807867 4 8 0 2.678576 5.922073 5.014921 5 1 0 1.729862 5.728168 4.974032 6 7 0 5.251783 6.053649 1.657576 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181674 3.479126 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252200 7.403787 1.456860 12 6 0 4.934359 5.954310 2.939274 13 6 0 4.383977 7.547939 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110986 4.082102 16 6 0 1.171941 7.413934 3.174346 17 6 0 0.426776 8.133849 2.247567 18 6 0 0.414315 9.532622 2.229118 19 6 0 1.242991 10.213574 3.107053 20 6 0 2.014239 9.506331 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757058 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080297 6.424621 12.164974 27 6 0 0.738753 6.893831 13.426711 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770095 9.173886 12.576458 30 6 0 1.111083 8.694462 11.319390 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478922 7.860721 0.503277 33 1 0 4.821106 5.044692 3.509838 34 1 0 1.144090 6.332393 3.136359 35 1 0 -0.281952 10.036615 1.560087 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614385 4.611566 9.978871 38 1 0 1.200975 5.356517 12.025079 39 1 0 0.595003 6.199630 14.246760 40 1 0 0.648751 10.238577 12.741178 41 1 0 1.257343 9.383456 10.496427 42 1 0 4.635619 8.596719 4.966893 43 1 0 4.951804 6.938764 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720981 11.618804 11.770279 11.680690 11 C 7.286915 5.605728 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633682 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852704 7.098532 6.394725 6.340078 26 C 4.697687 10.929871 8.457948 7.343725 7.253732 27 C 6.079813 12.110996 9.474138 8.687085 8.590044 28 C 6.791822 12.325325 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401845 30 C 5.033084 10.126394 6.915319 7.063250 7.031740 31 C 8.218716 13.638180 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267096 7.705294 5.243160 5.129186 38 H 4.404767 10.961026 8.844519 7.186478 7.080615 39 H 6.762142 12.963956 10.500010 9.468113 9.353805 40 H 7.178476 11.744751 8.248872 9.080057 9.046609 41 H 4.991981 9.460654 5.975854 6.636865 6.639371 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676118 13.794634 18 C 5.985901 4.766269 5.095837 6.925852 13.779616 19 C 5.956205 4.300385 4.657749 6.205519 12.996928 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445863 5.401555 26 C 11.311248 10.533160 9.463163 3.728837 4.841880 27 C 12.632731 11.758205 10.733189 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596655 29 C 12.208333 10.941684 10.131305 4.231625 3.518079 30 C 10.838356 9.618459 8.778785 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022339 34 H 4.374659 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856591 14.463862 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664336 3.347441 7.724819 38 H 11.152585 10.589503 9.435333 4.086542 5.639627 39 H 13.423653 12.658914 11.586498 5.835935 3.498547 40 H 12.710144 11.288994 10.584238 4.868849 3.501103 41 H 10.255167 8.880161 8.145759 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300146 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533744 10.009421 8.122208 7.327445 8.305883 27 C 12.802680 11.334555 9.360017 8.589730 9.505055 28 C 13.076452 11.782448 9.622233 8.875556 9.660753 29 C 12.118909 10.980986 8.700764 7.966993 8.645798 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501782 9.841105 8.166726 7.374744 8.443117 39 H 13.664590 12.114018 10.239127 9.476271 10.435238 40 H 12.512538 11.523831 9.152587 8.458815 9.015587 41 H 10.079273 9.076896 6.726618 5.981330 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311279 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457416 6.354259 25 C 7.921768 8.924999 9.178734 8.497326 7.470787 26 C 9.045359 10.084816 10.431895 9.819804 8.784994 27 C 10.274685 11.252033 11.508891 10.852202 9.873028 28 C 10.517036 11.393848 11.480845 10.730054 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427916 31 C 11.879756 12.709102 12.735171 11.964356 11.117834 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578459 9.258274 8.873687 7.743910 38 H 9.086763 10.193758 10.677993 10.154996 9.078655 39 H 11.153732 12.155251 12.472578 11.858529 10.868323 40 H 9.988824 10.704906 10.538345 9.652466 8.885885 41 H 7.582821 8.384214 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675926 5.288492 6.624125 7.230802 8.677641 34 H 3.900276 4.641935 6.315945 6.646489 8.020032 35 H 6.056509 7.139850 9.260546 8.993844 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912716 7.107873 43 H 2.760518 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799247 14.025711 13.025327 11.694505 33 H 9.529388 10.882523 11.446177 10.754744 9.384786 34 H 9.029311 10.313625 10.695882 9.865567 8.517187 35 H 11.285647 12.318104 12.237857 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316892 9.468576 9.579060 8.554582 7.265407 43 H 7.692804 8.943989 9.302250 8.487194 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297138 3.913835 0.000000 35 H 13.449761 6.248122 7.400137 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233190 7.071237 10.193290 38 H 4.586666 12.542877 9.258073 8.942310 11.559344 39 H 2.679547 14.679755 11.596349 11.124753 13.283191 40 H 2.681472 13.369778 11.384315 10.380568 11.221576 41 H 4.602936 10.954610 8.963130 7.968213 9.091436 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678927 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491977 10.401373 8.889900 43 H 3.311284 6.023450 7.659227 9.766426 9.016716 41 42 43 41 H 0.000000 42 H 6.527438 0.000000 43 H 6.649714 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858120351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000057 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3169 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000082 -0.000000246 2 9 -0.000000667 0.000001283 0.000000262 3 9 0.000000457 0.000000068 0.000000231 4 8 -0.000000637 0.000000099 -0.000000249 5 1 -0.000000728 0.000000318 -0.000000175 6 7 -0.000000994 -0.000000195 -0.000000556 7 7 -0.000000373 -0.000000237 -0.000000229 8 7 -0.000000471 -0.000000270 -0.000000360 9 7 0.000000238 -0.000000107 0.000000036 10 7 0.000001449 -0.000000458 0.000000409 11 6 -0.000000662 -0.000000233 -0.000000351 12 6 -0.000000894 -0.000000251 -0.000000485 13 6 -0.000000257 -0.000000335 -0.000000279 14 6 -0.000000281 0.000000052 -0.000000137 15 6 -0.000000192 0.000000285 0.000000080 16 6 -0.000000436 0.000000687 0.000000131 17 6 -0.000000364 0.000001054 0.000000282 18 6 -0.000000033 0.000000966 0.000000429 19 6 0.000000185 0.000000720 0.000000320 20 6 0.000000203 0.000000321 0.000000251 21 6 0.000000022 -0.000000026 -0.000000013 22 6 -0.000000055 -0.000000127 -0.000000030 23 6 -0.000000264 -0.000000198 -0.000000221 24 6 0.000000148 -0.000000177 -0.000000029 25 6 0.000000393 -0.000000230 0.000000064 26 6 0.000000280 -0.000000316 0.000000009 27 6 0.000000541 -0.000000370 0.000000078 28 6 0.000000945 -0.000000364 0.000000265 29 6 0.000001073 -0.000000280 0.000000345 30 6 0.000000797 -0.000000220 0.000000234 31 6 0.000001203 -0.000000397 0.000000373 32 1 -0.000000655 -0.000000141 -0.000000339 33 1 -0.000001049 -0.000000328 -0.000000588 34 1 -0.000000759 0.000000700 -0.000000035 35 1 0.000000058 0.000001246 0.000000572 36 1 0.000000309 -0.000000055 0.000000123 37 1 -0.000000436 -0.000000208 -0.000000279 38 1 -0.000000022 -0.000000333 -0.000000144 39 1 0.000000460 -0.000000423 0.000000016 40 1 0.000001362 -0.000000257 0.000000476 41 1 0.000000885 -0.000000170 0.000000311 42 1 0.000000046 -0.000000428 -0.000000164 43 1 -0.000000324 -0.000000583 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000486 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 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 DE= -3.18D-11 DEPred=-6.08D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.87809050D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005390 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00008 -0.00008 -3.09449 D80 0.04739 -0.00000 0.00000 -0.00008 -0.00008 0.04731 D81 0.05654 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-0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.082500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178123 5.331331 7.730137 2 9 0 -0.352831 7.444774 1.377622 3 9 0 2.907609 10.175719 4.807863 4 8 0 2.678604 5.922071 5.014926 5 1 0 1.729892 5.728156 4.974039 6 7 0 5.251787 6.053672 1.657564 7 7 0 4.960964 8.133045 2.522911 8 7 0 4.759211 7.181694 3.479117 9 7 0 1.858175 7.717753 8.755144 10 7 0 -0.058500 9.158452 15.995526 11 6 0 5.252188 7.403810 1.456847 12 6 0 4.934372 5.954331 2.939265 13 6 0 4.383986 7.547955 4.830519 14 6 0 2.867217 7.325247 5.116054 15 6 0 1.980875 8.110975 4.082108 16 6 0 1.171940 7.413913 3.174359 17 6 0 0.426761 8.133819 2.247584 18 6 0 0.414284 9.532592 2.229134 19 6 0 1.242959 10.213554 3.107062 20 6 0 2.014221 9.506321 3.991427 21 6 0 2.512160 7.838986 6.463634 22 6 0 2.175596 7.115835 7.593918 23 6 0 1.757081 5.490074 9.365804 24 6 0 1.630340 6.838444 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080202 6.424616 12.164952 27 6 0 0.738652 6.893829 13.426687 28 6 0 0.581019 8.273692 13.639506 29 6 0 0.770182 9.173895 12.576473 30 6 0 1.111175 8.694469 11.319408 31 6 0 0.228216 8.761949 14.939578 32 1 0 5.478899 7.860746 0.503262 33 1 0 4.821133 5.044712 3.509830 34 1 0 1.144101 6.332372 3.136373 35 1 0 -0.281994 10.036576 1.560108 36 1 0 2.512612 8.915722 6.589208 37 1 0 1.614419 4.611562 9.978876 38 1 0 1.200802 5.356505 12.025042 39 1 0 0.594826 6.199623 14.246718 40 1 0 0.648908 10.238592 12.741207 41 1 0 1.257508 9.383466 10.496460 42 1 0 4.635617 8.596739 4.966883 43 1 0 4.951824 6.938788 5.537270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157291 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496523 4.603852 0.969190 0.000000 6 N 6.844365 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479217 3.689145 4.038281 4.715013 8 N 5.306320 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706549 4.766963 4.229280 4.274542 10 N 9.379019 14.720952 11.618797 11.770279 11.680687 11 C 7.286921 5.605728 4.940632 4.634524 5.252145 12 C 5.562149 5.710925 5.041780 3.065600 3.802651 13 C 4.264627 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109272 2.356723 3.648076 2.807724 2.528227 17 C 6.401530 1.356238 4.108405 4.197714 3.862501 18 C 7.143021 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718890 4.202480 2.886050 2.998011 23 C 1.696432 8.490208 6.637305 4.468329 4.398298 24 C 2.575641 8.621208 6.095162 4.931406 4.900137 25 C 4.010475 9.852682 7.098530 6.394726 6.340076 26 C 4.697689 10.929812 8.457952 7.343726 7.253715 27 C 6.079815 12.110939 9.474139 8.687085 8.590029 28 C 6.791824 12.325299 9.328915 9.182231 9.104394 29 C 6.343072 11.387066 8.119331 8.449463 8.401854 30 C 5.033085 10.126409 6.915309 7.063251 7.031752 31 C 8.218718 13.638153 10.574949 10.609808 10.524776 32 H 8.337912 5.911565 5.522700 5.652895 6.212152 33 H 4.987850 6.089048 5.627939 2.761432 3.488091 34 H 4.813933 2.563484 4.546995 2.460083 2.021198 35 H 8.140071 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658142 37 H 2.427480 9.267078 7.705295 5.243160 5.129183 38 H 4.404770 10.960939 8.844528 7.186479 7.080586 39 H 6.762144 12.963877 10.500014 9.468113 9.353782 40 H 7.178477 11.744785 8.248856 9.080057 9.046627 41 H 4.991981 9.460704 5.975838 6.636866 6.639396 42 H 4.933330 6.252554 2.346162 3.314522 4.083143 43 H 3.884070 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044819 0.000000 10 N 15.601794 14.413808 13.556490 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811542 14.340890 13 C 3.612977 2.449549 1.449561 4.670250 12.123810 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561773 3.363409 2.991039 4.691156 12.132015 16 C 4.560271 3.911296 3.607674 5.631021 12.997681 17 C 5.287344 4.542554 4.603622 6.676106 13.794610 18 C 5.985901 4.766270 5.095838 6.925840 13.779588 19 C 5.956204 4.300385 4.657750 6.205509 12.996905 20 C 5.277266 3.567313 3.633362 5.090808 12.186697 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482192 8.004708 6.821103 2.312073 7.791441 24 C 8.896550 8.058390 7.012677 1.343980 6.877137 25 C 10.320433 9.368630 8.378153 2.445863 5.401555 26 C 11.311274 10.533186 9.463192 3.728838 4.841880 27 C 12.632755 11.758227 10.733215 4.873961 3.516092 28 C 13.050345 11.949159 11.040075 5.079093 2.596654 29 C 12.208323 10.941670 10.131293 4.231622 3.518079 30 C 10.838345 9.618443 8.778771 2.843841 4.842468 31 C 14.456242 13.302934 12.424544 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590720 14.022350 34 H 4.374658 4.264646 3.729322 5.830933 13.220847 35 H 6.818779 5.660303 6.103007 7.856577 14.463829 36 H 6.325782 4.810590 4.210312 2.560215 9.754402 37 H 9.195345 8.898968 7.664344 3.347441 7.724826 38 H 11.152629 10.589546 9.435382 4.086547 5.639626 39 H 13.423688 12.658948 11.586536 5.835937 3.498547 40 H 12.710122 11.288965 10.584211 4.868845 3.501103 41 H 10.255140 8.880126 8.145725 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778883 11.999218 43 H 3.990680 3.242329 2.081369 4.531243 11.807005 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655274 23 C 8.856058 7.184088 5.630659 4.760318 5.902258 24 C 9.063245 7.617464 5.678461 4.816680 5.815360 25 C 10.428736 9.044110 6.999575 6.188548 7.093470 26 C 11.533768 10.009450 8.122240 7.327449 8.305864 27 C 12.802701 11.334582 9.360045 8.589733 9.505036 28 C 13.076456 11.782457 9.622240 8.875555 9.660742 29 C 12.118897 10.980977 8.700750 7.966988 8.645797 30 C 10.774224 9.609995 7.357409 6.590907 7.312685 31 C 14.452297 13.192352 10.997149 10.272782 11.017270 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542056 5.707944 6.866736 38 H 11.501823 9.841153 8.166779 7.374753 8.443093 39 H 13.664622 12.114056 10.239168 9.476276 10.435215 40 H 12.512512 11.523809 9.152558 8.458808 9.015591 41 H 10.079242 9.076867 6.726579 5.981321 6.579241 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541880 5.716467 6.141973 5.531506 4.326477 23 C 6.509803 7.708968 8.311264 7.857954 6.714186 24 C 6.612392 7.703781 8.076874 7.457404 6.354252 25 C 7.921754 8.924980 9.178714 8.497310 7.470777 26 C 9.045324 10.084768 10.431847 9.819771 8.784976 27 C 10.274651 11.251986 11.508843 10.852168 9.873010 28 C 10.517020 11.393825 11.480820 10.730033 9.831525 29 C 9.573854 10.386801 10.359669 9.538037 8.681080 30 C 8.245322 9.114863 9.155391 8.352701 7.427914 31 C 11.879739 12.709079 12.735144 11.964335 11.117820 32 H 5.087662 5.351758 5.605713 5.500788 5.184515 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372273 8.578444 9.258259 8.873676 7.743904 38 H 9.086712 10.193688 10.677926 10.154953 9.078634 39 H 11.153685 12.155187 12.472514 11.858485 10.868300 40 H 9.988841 10.704931 10.538366 9.652475 8.885885 41 H 7.582851 8.384254 8.311555 7.435891 6.550051 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900336 10.063749 11.410333 33 H 4.675926 5.288496 6.624137 7.230812 8.677652 34 H 3.900275 4.641929 6.315934 6.646478 8.020020 35 H 6.056506 7.139842 9.260529 8.993825 10.036142 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229898 4.866243 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067310 4.662575 3.411030 40 H 6.974076 6.211036 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891798 6.106377 5.912726 7.107882 43 H 2.760520 3.459564 5.192574 5.362197 6.677268 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546155 13.799267 14.025714 13.025313 11.694491 33 H 9.529419 10.882552 11.446188 10.754737 9.384776 34 H 9.029276 10.313592 10.695868 9.865574 8.517198 35 H 11.285590 12.318046 12.237827 11.100071 9.949176 36 H 6.272666 7.347524 7.338254 6.240998 4.938398 37 H 2.889892 4.226477 5.280087 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316928 9.468607 9.579067 8.554563 7.265385 43 H 7.692853 8.944033 9.302265 8.487179 7.160037 31 32 33 34 35 31 C 0.000000 32 H 15.387952 0.000000 33 H 12.866697 4.171588 0.000000 34 H 12.085419 5.297137 3.913834 0.000000 35 H 13.449729 6.248123 7.400137 4.270771 0.000000 36 H 8.658568 6.852048 5.458622 4.524223 5.861568 37 H 6.614819 10.736790 7.233201 7.071226 10.193273 38 H 4.586665 12.542916 9.258123 8.942257 11.559264 39 H 2.679547 14.679785 11.596390 11.124707 13.283113 40 H 2.681472 13.369751 11.384295 10.380588 11.221602 41 H 4.602936 10.954580 8.963103 7.968245 9.091480 42 H 10.904455 4.601817 3.843737 4.546297 6.153222 43 H 10.678942 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628512 2.216487 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562810 6.342408 4.965103 4.310772 0.000000 41 H 4.130460 4.813143 4.307689 4.963913 2.478008 42 H 2.690880 7.080209 8.492036 10.401419 8.889862 43 H 3.311283 6.023464 7.659306 9.766488 9.016679 41 42 43 41 H 0.000000 42 H 6.527388 0.000000 43 H 6.649661 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860507893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000075 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2038 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000502 -0.000000103 -0.000000259 2 9 -0.000000660 0.000001294 0.000000275 3 9 0.000000489 0.000000070 0.000000243 4 8 -0.000000666 0.000000074 -0.000000241 5 1 -0.000000690 0.000000343 -0.000000150 6 7 -0.000000997 -0.000000211 -0.000000505 7 7 -0.000000333 -0.000000259 -0.000000264 8 7 -0.000000528 -0.000000291 -0.000000315 9 7 0.000000256 -0.000000143 0.000000034 10 7 0.000001426 -0.000000440 0.000000459 11 6 -0.000000666 -0.000000156 -0.000000403 12 6 -0.000000857 -0.000000290 -0.000000508 13 6 -0.000000240 -0.000000369 -0.000000242 14 6 -0.000000261 0.000000024 -0.000000091 15 6 -0.000000170 0.000000383 0.000000088 16 6 -0.000000491 0.000000702 0.000000061 17 6 -0.000000393 0.000000953 0.000000243 18 6 -0.000000005 0.000001002 0.000000408 19 6 0.000000292 0.000000657 0.000000439 20 6 0.000000083 0.000000358 0.000000184 21 6 0.000000008 -0.000000077 -0.000000019 22 6 -0.000000041 -0.000000029 -0.000000070 23 6 -0.000000275 -0.000000166 -0.000000177 24 6 0.000000094 -0.000000198 -0.000000027 25 6 0.000000409 -0.000000247 0.000000087 26 6 0.000000289 -0.000000321 -0.000000005 27 6 0.000000558 -0.000000309 0.000000103 28 6 0.000000928 -0.000000343 0.000000280 29 6 0.000001034 -0.000000304 0.000000373 30 6 0.000000784 -0.000000213 0.000000257 31 6 0.000001254 -0.000000444 0.000000247 32 1 -0.000000652 -0.000000140 -0.000000349 33 1 -0.000001056 -0.000000299 -0.000000588 34 1 -0.000000754 0.000000702 -0.000000018 35 1 0.000000026 0.000001246 0.000000552 36 1 0.000000316 -0.000000054 0.000000100 37 1 -0.000000433 -0.000000202 -0.000000270 38 1 0.000000009 -0.000000331 -0.000000153 39 1 0.000000471 -0.000000420 0.000000009 40 1 0.000001352 -0.000000279 0.000000464 41 1 0.000000872 -0.000000171 0.000000299 42 1 0.000000045 -0.000000430 -0.000000164 43 1 -0.000000323 -0.000000567 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000016 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= 4.23D-11 DEPred=-1.08D-11 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.98760856D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09449 0.00000 0.00000 0.00006 0.00006 -3.09443 D80 0.04731 0.00000 0.00000 0.00006 0.00006 0.04737 D81 0.05646 0.00000 0.00000 0.00006 0.00006 0.05652 D82 -3.08493 0.00000 0.00000 0.00006 0.00006 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000038 0.000004 NO Predicted change in Energy=-5.561189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178100 5.331332 7.730133 2 9 0 -0.352820 7.444803 1.377605 3 9 0 2.907623 10.175719 4.807866 4 8 0 2.678584 5.922072 5.014923 5 1 0 1.729870 5.728165 4.974034 6 7 0 5.251785 6.053656 1.657572 7 7 0 4.960973 8.133030 2.522919 8 7 0 4.759208 7.181680 3.479124 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058487 9.158445 15.995533 11 6 0 5.252197 7.403795 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547943 4.830524 14 6 0 2.867207 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082103 16 6 0 1.171941 7.413928 3.174350 17 6 0 0.426772 8.133840 2.247572 18 6 0 0.414306 9.532613 2.229123 19 6 0 1.242982 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512150 7.838987 6.463633 22 6 0 2.175583 7.115837 7.593915 23 6 0 1.757064 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080270 6.424620 12.164967 27 6 0 0.738724 6.893831 13.426704 28 6 0 0.581026 8.273689 13.639510 29 6 0 0.770121 9.173888 12.576462 30 6 0 1.111109 8.694464 11.319395 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478916 7.860729 0.503273 33 1 0 4.821113 5.044698 3.509835 34 1 0 1.144094 6.332387 3.136362 35 1 0 -0.281964 10.036604 1.560093 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614394 4.611565 9.978873 38 1 0 1.200925 5.356514 12.025068 39 1 0 0.594952 6.199628 14.246748 40 1 0 0.648796 10.238581 12.741186 41 1 0 1.257390 9.383459 10.496436 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951810 6.938770 5.537278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157299 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232078 4.848582 7 N 6.535209 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720973 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710924 5.041781 3.065601 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528230 17 C 6.401537 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202479 2.886050 2.998011 23 C 1.696432 8.490221 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852698 7.098531 6.394726 6.340077 26 C 4.697688 10.929854 8.457949 7.343725 7.253727 27 C 6.079814 12.110980 9.474138 8.687085 8.590040 28 C 6.791823 12.325318 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119339 8.449462 8.401847 30 C 5.033084 10.126399 6.915316 7.063251 7.031743 31 C 8.218716 13.638173 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652896 6.212155 33 H 4.987844 6.089048 5.627940 2.761433 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140079 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267091 7.705294 5.243160 5.129185 38 H 4.404768 10.961001 8.844521 7.186478 7.080607 39 H 6.762143 12.963934 10.500011 9.468113 9.353798 40 H 7.178476 11.744761 8.248868 9.080057 9.046614 41 H 4.991981 9.460669 5.975849 6.636865 6.639378 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897253 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997694 17 C 5.287344 4.542553 4.603621 6.676114 13.794627 18 C 5.985901 4.766270 5.095837 6.925849 13.779608 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058385 7.012672 1.343980 6.877137 25 C 10.320428 9.368625 8.378147 2.445863 5.401555 26 C 11.311256 10.533167 9.463171 3.728837 4.841880 27 C 12.632739 11.758211 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231625 3.518079 30 C 10.838353 9.618454 8.778781 2.843844 4.842468 31 C 14.456238 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503242 33 H 2.152755 3.245206 2.138100 6.590717 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220858 35 H 6.818779 5.660301 6.103006 7.856587 14.463853 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898963 7.664338 3.347441 7.724821 38 H 11.152598 10.589515 9.435347 4.086543 5.639627 39 H 13.423664 12.658923 11.586509 5.835936 3.498547 40 H 12.710138 11.288985 10.584230 4.868848 3.501103 41 H 10.255160 8.880151 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999213 43 H 3.990680 3.242329 2.081369 4.531236 11.806995 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902263 24 C 9.063241 7.617459 5.678454 4.816679 5.815365 25 C 10.428732 9.044104 6.999569 6.188548 7.093477 26 C 11.533751 10.009430 8.122217 7.327446 8.305878 27 C 12.802686 11.334563 9.360025 8.589731 9.505050 28 C 13.076453 11.782451 9.622235 8.875556 9.660750 29 C 12.118905 10.980984 8.700760 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312684 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501794 9.841119 8.166741 7.374747 8.443110 39 H 13.664599 12.114029 10.239138 9.476273 10.435232 40 H 12.512530 11.523825 9.152579 8.458813 9.015588 41 H 10.079264 9.076888 6.726607 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541885 5.716473 6.141979 5.531510 4.326480 23 C 6.509811 7.708979 8.311275 7.857961 6.714190 24 C 6.612401 7.703793 8.076886 7.457412 6.354257 25 C 7.921764 8.924994 9.178728 8.497321 7.470784 26 C 9.045349 10.084802 10.431881 9.819795 8.784989 27 C 10.274675 11.252020 11.508877 10.852193 9.873023 28 C 10.517032 11.393842 11.480838 10.730048 9.831534 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245316 9.114856 9.155386 8.352700 7.427915 31 C 11.879751 12.709096 12.735163 11.964350 11.117830 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710288 37 H 7.372281 8.578455 9.258270 8.873684 7.743909 38 H 9.086749 10.193738 10.677974 10.154984 9.078649 39 H 11.153719 12.155233 12.472560 11.858516 10.868316 40 H 9.988829 10.704914 10.538352 9.652469 8.885885 41 H 7.582830 8.384226 8.311529 7.435875 6.550045 42 H 4.075448 5.032230 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677644 34 H 3.900276 4.641933 6.315942 6.646486 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036160 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106370 5.912719 7.107875 43 H 2.760519 3.459559 5.192563 5.362186 6.677256 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025322 11.694501 33 H 9.529397 10.882532 11.446181 10.754742 9.384784 34 H 9.029302 10.313616 10.695879 9.865570 8.517190 35 H 11.285631 12.318088 12.237849 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316902 9.468584 9.579061 8.554576 7.265400 43 H 7.692818 8.944002 9.302254 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085429 5.297138 3.913834 0.000000 35 H 13.449752 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736786 7.233194 7.071234 10.193285 38 H 4.586665 12.542888 9.258088 8.942295 11.559321 39 H 2.679547 14.679763 11.596362 11.124740 13.283169 40 H 2.681472 13.369770 11.384310 10.380574 11.221584 41 H 4.602936 10.954601 8.963123 7.968222 9.091449 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678931 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562820 6.342403 4.965103 4.310772 0.000000 41 H 4.130472 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080202 8.491994 10.401385 8.889889 43 H 3.311284 6.023454 7.659249 9.766443 9.016705 41 42 43 41 H 0.000000 42 H 6.527423 0.000000 43 H 6.649699 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858774474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000054 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2880 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2847 1251. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000085 -0.000000267 2 9 -0.000000670 0.000001281 0.000000257 3 9 0.000000388 0.000000009 0.000000169 4 8 -0.000000647 0.000000075 -0.000000256 5 1 -0.000000712 0.000000333 -0.000000172 6 7 -0.000000997 -0.000000218 -0.000000528 7 7 -0.000000368 -0.000000209 -0.000000250 8 7 -0.000000471 -0.000000296 -0.000000366 9 7 0.000000233 -0.000000120 0.000000052 10 7 0.000001441 -0.000000447 0.000000438 11 6 -0.000000665 -0.000000210 -0.000000347 12 6 -0.000000892 -0.000000275 -0.000000493 13 6 -0.000000249 -0.000000320 -0.000000259 14 6 -0.000000286 0.000000006 -0.000000098 15 6 -0.000000186 0.000000398 0.000000075 16 6 -0.000000454 0.000000664 0.000000113 17 6 -0.000000386 0.000000979 0.000000264 18 6 -0.000000035 0.000000989 0.000000416 19 6 0.000000265 0.000000700 0.000000415 20 6 0.000000250 0.000000385 0.000000277 21 6 0.000000020 -0.000000011 -0.000000007 22 6 -0.000000047 -0.000000115 -0.000000056 23 6 -0.000000268 -0.000000177 -0.000000202 24 6 0.000000146 -0.000000176 -0.000000012 25 6 0.000000396 -0.000000236 0.000000052 26 6 0.000000283 -0.000000318 0.000000005 27 6 0.000000545 -0.000000364 0.000000074 28 6 0.000000940 -0.000000337 0.000000274 29 6 0.000001069 -0.000000291 0.000000350 30 6 0.000000789 -0.000000217 0.000000251 31 6 0.000001217 -0.000000419 0.000000322 32 1 -0.000000654 -0.000000141 -0.000000342 33 1 -0.000001049 -0.000000313 -0.000000595 34 1 -0.000000759 0.000000689 -0.000000036 35 1 0.000000036 0.000001259 0.000000550 36 1 0.000000310 -0.000000064 0.000000119 37 1 -0.000000437 -0.000000208 -0.000000280 38 1 -0.000000018 -0.000000329 -0.000000143 39 1 0.000000463 -0.000000427 0.000000017 40 1 0.000001361 -0.000000266 0.000000470 41 1 0.000000882 -0.000000170 0.000000308 42 1 0.000000043 -0.000000428 -0.000000167 43 1 -0.000000328 -0.000000580 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000012 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= -1.96D-11 DEPred=-5.56D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.93471135D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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-3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00005 -0.00005 -3.09449 D80 0.04737 -0.00000 0.00000 -0.00005 -0.00005 0.04731 D81 0.05652 -0.00000 0.00000 -0.00006 -0.00006 0.05646 D82 -3.08487 -0.00000 0.00000 -0.00005 -0.00005 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.589491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178121 5.331332 7.730137 2 9 0 -0.352830 7.444777 1.377620 3 9 0 2.907611 10.175719 4.807863 4 8 0 2.678602 5.922071 5.014926 5 1 0 1.729889 5.728157 4.974039 6 7 0 5.251787 6.053671 1.657565 7 7 0 4.960965 8.133044 2.522911 8 7 0 4.759211 7.181693 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058499 9.158451 15.995527 11 6 0 5.252189 7.403809 1.456848 12 6 0 4.934371 5.954330 2.939265 13 6 0 4.383986 7.547954 4.830519 14 6 0 2.867216 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413914 3.174358 17 6 0 0.426762 8.133821 2.247583 18 6 0 0.414286 9.532594 2.229133 19 6 0 1.242961 10.213555 3.107061 20 6 0 2.014222 9.506322 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175595 7.115835 7.593918 23 6 0 1.757080 5.490074 9.365804 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080209 6.424616 12.164953 27 6 0 0.738659 6.893829 13.426688 28 6 0 0.581020 8.273692 13.639507 29 6 0 0.770177 9.173894 12.576472 30 6 0 1.111169 8.694469 11.319407 31 6 0 0.228217 8.761949 14.939579 32 1 0 5.478900 7.860744 0.503264 33 1 0 4.821131 5.044711 3.509830 34 1 0 1.144100 6.332373 3.136372 35 1 0 -0.281991 10.036579 1.560107 36 1 0 2.512612 8.915723 6.589207 37 1 0 1.614417 4.611563 9.978876 38 1 0 1.200813 5.356506 12.025044 39 1 0 0.594837 6.199624 14.246721 40 1 0 0.648898 10.238591 12.741205 41 1 0 1.257497 9.383465 10.496458 42 1 0 4.635617 8.596738 4.966884 43 1 0 4.951823 6.938786 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844365 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479217 3.689145 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706550 4.766963 4.229280 4.274542 10 N 9.379018 14.720954 11.618797 11.770279 11.680687 11 C 7.286921 5.605729 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109272 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381706 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718890 4.202480 2.886050 2.998011 23 C 1.696432 8.490209 6.637305 4.468329 4.398298 24 C 2.575641 8.621209 6.095162 4.931406 4.900137 25 C 4.010475 9.852683 7.098530 6.394726 6.340076 26 C 4.697689 10.929816 8.457951 7.343726 7.253716 27 C 6.079815 12.110943 9.474139 8.687085 8.590030 28 C 6.791824 12.325301 9.328915 9.182231 9.104394 29 C 6.343072 11.387066 8.119332 8.449463 8.401854 30 C 5.033085 10.126408 6.915310 7.063251 7.031751 31 C 8.218717 13.638155 10.574949 10.609808 10.524776 32 H 8.337912 5.911565 5.522700 5.652895 6.212153 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267079 7.705295 5.243160 5.129183 38 H 4.404770 10.960945 8.844528 7.186479 7.080588 39 H 6.762144 12.963882 10.500014 9.468112 9.353783 40 H 7.178477 11.744783 8.248857 9.080057 9.046626 41 H 4.991981 9.460702 5.975839 6.636866 6.639394 42 H 4.933329 6.252554 2.346162 3.314522 4.083143 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123810 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132016 16 C 4.560271 3.911296 3.607674 5.631021 12.997682 17 C 5.287344 4.542554 4.603622 6.676107 13.794611 18 C 5.985901 4.766270 5.095838 6.925841 13.779590 19 C 5.956204 4.300385 4.657749 6.205510 12.996907 20 C 5.277266 3.567313 3.633362 5.090808 12.186698 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004708 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012677 1.343980 6.877137 25 C 10.320432 9.368629 8.378153 2.445863 5.401555 26 C 11.311272 10.533184 9.463190 3.728838 4.841880 27 C 12.632754 11.758226 10.733213 4.873961 3.516092 28 C 13.050345 11.949159 11.040075 5.079093 2.596654 29 C 12.208323 10.941670 10.131294 4.231623 3.518079 30 C 10.838345 9.618444 8.778772 2.843841 4.842468 31 C 14.456242 13.302934 12.424544 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590720 14.022349 34 H 4.374658 4.264646 3.729322 5.830933 13.220848 35 H 6.818779 5.660302 6.103007 7.856578 14.463831 36 H 6.325782 4.810590 4.210312 2.560215 9.754403 37 H 9.195345 8.898968 7.664343 3.347441 7.724826 38 H 11.152626 10.589544 9.435378 4.086546 5.639626 39 H 13.423686 12.658945 11.586533 5.835937 3.498547 40 H 12.710123 11.288967 10.584213 4.868845 3.501103 41 H 10.255141 8.880128 8.145727 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778883 11.999217 43 H 3.990680 3.242329 2.081369 4.531243 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630658 4.760318 5.902259 24 C 9.063245 7.617464 5.678460 4.816680 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093471 26 C 11.533766 10.009448 8.122238 7.327449 8.305866 27 C 12.802700 11.334580 9.360043 8.589733 9.505038 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118897 10.980977 8.700751 7.966988 8.645797 30 C 10.774225 9.609995 7.357410 6.590907 7.312685 31 C 14.452296 13.192351 10.997149 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542055 5.707944 6.866736 38 H 11.501820 9.841150 8.166775 7.374753 8.443094 39 H 13.664620 12.114053 10.239165 9.476276 10.435216 40 H 12.512514 11.523810 9.152560 8.458808 9.015591 41 H 10.079244 9.076868 6.726581 5.981321 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708969 8.311265 7.857955 6.714186 24 C 6.612393 7.703783 8.076875 7.457404 6.354253 25 C 7.921755 8.924981 9.178715 8.497311 7.470778 26 C 9.045326 10.084771 10.431850 9.819774 8.784977 27 C 10.274653 11.251989 11.508846 10.852171 9.873011 28 C 10.517021 11.393827 11.480822 10.730035 9.831526 29 C 9.573854 10.386801 10.359669 9.538038 8.681081 30 C 8.245322 9.114863 9.155391 8.352701 7.427914 31 C 11.879740 12.709080 12.735146 11.964336 11.117821 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372274 8.578445 9.258260 8.873677 7.743905 38 H 9.086716 10.193693 10.677931 10.154956 9.078635 39 H 11.153688 12.155192 12.472518 11.858488 10.868301 40 H 9.988840 10.704929 10.538365 9.652475 8.885885 41 H 7.582849 8.384252 8.311553 7.435890 6.550051 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063749 11.410333 33 H 4.675926 5.288496 6.624136 7.230811 8.677651 34 H 3.900275 4.641930 6.315935 6.646478 8.020021 35 H 6.056507 7.139842 9.260530 8.993826 10.036144 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411029 40 H 6.974076 6.211037 5.930415 4.636519 3.411703 41 H 4.497028 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891798 6.106377 5.912725 7.107882 43 H 2.760519 3.459564 5.192573 5.362196 6.677267 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546153 13.799265 14.025714 13.025314 11.694492 33 H 9.529417 10.882550 11.446187 10.754737 9.384777 34 H 9.029279 10.313594 10.695869 9.865574 8.517197 35 H 11.285594 12.318050 12.237829 11.100071 9.949176 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316925 9.468605 9.579066 8.554564 7.265386 43 H 7.692850 8.944030 9.302264 8.487180 7.160038 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085420 5.297138 3.913834 0.000000 35 H 13.449731 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614819 10.736789 7.233200 7.071227 10.193274 38 H 4.586665 12.542913 9.258120 8.942261 11.559269 39 H 2.679547 14.679783 11.596388 11.124710 13.283118 40 H 2.681472 13.369753 11.384296 10.380587 11.221601 41 H 4.602936 10.954582 8.963105 7.968243 9.091478 42 H 10.904454 4.601817 3.843737 4.546297 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348208 4.666474 2.452326 0.000000 40 H 6.562811 6.342408 4.965103 4.310772 0.000000 41 H 4.130461 4.813142 4.307689 4.963913 2.478008 42 H 2.690880 7.080208 8.492032 10.401415 8.889864 43 H 3.311283 6.023463 7.659301 9.766484 9.016681 41 42 43 41 H 0.000000 42 H 6.527391 0.000000 43 H 6.649665 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860425110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000049 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000115 -0.000000260 2 9 -0.000000658 0.000001299 0.000000276 3 9 0.000000436 0.000000031 0.000000201 4 8 -0.000000662 0.000000072 -0.000000244 5 1 -0.000000693 0.000000344 -0.000000153 6 7 -0.000000999 -0.000000223 -0.000000502 7 7 -0.000000335 -0.000000238 -0.000000280 8 7 -0.000000519 -0.000000305 -0.000000311 9 7 0.000000248 -0.000000150 0.000000060 10 7 0.000001433 -0.000000447 0.000000443 11 6 -0.000000667 -0.000000157 -0.000000388 12 6 -0.000000861 -0.000000289 -0.000000520 13 6 -0.000000238 -0.000000359 -0.000000233 14 6 -0.000000263 0.000000001 -0.000000096 15 6 -0.000000180 0.000000424 0.000000077 16 6 -0.000000489 0.000000691 0.000000067 17 6 -0.000000398 0.000000939 0.000000240 18 6 -0.000000010 0.000001008 0.000000414 19 6 0.000000307 0.000000644 0.000000454 20 6 0.000000140 0.000000398 0.000000219 21 6 0.000000010 -0.000000059 -0.000000008 22 6 -0.000000041 -0.000000037 -0.000000073 23 6 -0.000000282 -0.000000155 -0.000000175 24 6 0.000000101 -0.000000186 -0.000000027 25 6 0.000000411 -0.000000251 0.000000075 26 6 0.000000298 -0.000000312 -0.000000026 27 6 0.000000569 -0.000000367 0.000000087 28 6 0.000000938 -0.000000343 0.000000251 29 6 0.000001041 -0.000000278 0.000000329 30 6 0.000000782 -0.000000230 0.000000251 31 6 0.000001224 -0.000000409 0.000000344 32 1 -0.000000652 -0.000000142 -0.000000347 33 1 -0.000001055 -0.000000299 -0.000000589 34 1 -0.000000754 0.000000696 -0.000000021 35 1 0.000000025 0.000001251 0.000000544 36 1 0.000000314 -0.000000054 0.000000101 37 1 -0.000000430 -0.000000202 -0.000000275 38 1 0.000000007 -0.000000327 -0.000000145 39 1 0.000000471 -0.000000423 0.000000022 40 1 0.000001348 -0.000000271 0.000000470 41 1 0.000000868 -0.000000171 0.000000303 42 1 0.000000045 -0.000000427 -0.000000166 43 1 -0.000000327 -0.000000569 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000485 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 0.000000016 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= -2.32D-11 DEPred=-4.59D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.01831602D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005226 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00001 0.00001 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09449 0.00000 0.00000 0.00008 0.00008 -3.09441 D80 0.04731 0.00000 0.00000 0.00008 0.00008 0.04739 D81 0.05646 0.00000 0.00000 0.00008 0.00008 0.05655 D82 -3.08492 0.00000 0.00000 0.00008 0.00008 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.015324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178091 5.331333 7.730130 2 9 0 -0.352816 7.444815 1.377597 3 9 0 2.907629 10.175719 4.807867 4 8 0 2.678575 5.922073 5.014921 5 1 0 1.729861 5.728169 4.974032 6 7 0 5.251783 6.053648 1.657576 7 7 0 4.960977 8.133023 2.522923 8 7 0 4.759206 7.181674 3.479127 9 7 0 1.858163 7.717756 8.755143 10 7 0 -0.058481 9.158442 15.995537 11 6 0 5.252201 7.403787 1.456860 12 6 0 4.934358 5.954310 2.939275 13 6 0 4.383977 7.547938 4.830527 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980876 8.110986 4.082101 16 6 0 1.171941 7.413935 3.174346 17 6 0 0.426777 8.133850 2.247566 18 6 0 0.414316 9.532623 2.229118 19 6 0 1.242992 10.213575 3.107053 20 6 0 2.014239 9.506332 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593914 23 6 0 1.757057 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080300 6.424622 12.164974 27 6 0 0.738756 6.893832 13.426712 28 6 0 0.581029 8.273687 13.639512 29 6 0 0.770093 9.173885 12.576457 30 6 0 1.111080 8.694462 11.319390 31 6 0 0.228231 8.761941 14.939587 32 1 0 5.478923 7.860720 0.503278 33 1 0 4.821105 5.044691 3.509838 34 1 0 1.144090 6.332393 3.136358 35 1 0 -0.281950 10.036616 1.560086 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614384 4.611566 9.978871 38 1 0 1.200981 5.356518 12.025080 39 1 0 0.595009 6.199630 14.246761 40 1 0 0.648746 10.238576 12.741177 41 1 0 1.257337 9.383455 10.496426 42 1 0 4.635619 8.596719 4.966893 43 1 0 4.951804 6.938763 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496528 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848583 7 N 6.535208 5.479215 3.689148 4.038281 4.715016 8 N 5.306312 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720982 11.618804 11.770279 11.680690 11 C 7.286915 5.605728 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802655 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109280 2.356723 3.648076 2.807724 2.528231 17 C 6.401540 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381706 3.644191 5.091526 4.872277 19 C 6.788486 3.633683 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718899 4.202479 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852705 7.098532 6.394725 6.340078 26 C 4.697687 10.929873 8.457948 7.343725 7.253732 27 C 6.079813 12.110999 9.474138 8.687085 8.590045 28 C 6.791822 12.325326 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401844 30 C 5.033084 10.126394 6.915319 7.063250 7.031739 31 C 8.218716 13.638182 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652896 6.212156 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813941 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217385 3.386423 3.658139 37 H 2.427481 9.267097 7.705294 5.243160 5.129186 38 H 4.404767 10.961029 8.844518 7.186478 7.080616 39 H 6.762142 12.963959 10.500010 9.468112 9.353805 40 H 7.178476 11.744751 8.248873 9.080057 9.046609 41 H 4.991981 9.460653 5.975855 6.636865 6.639370 42 H 4.933322 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556483 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670244 12.123803 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997699 17 C 5.287345 4.542553 4.603621 6.676118 13.794635 18 C 5.985901 4.766269 5.095837 6.925853 13.779617 19 C 5.956205 4.300385 4.657749 6.205519 12.996929 20 C 5.277268 3.567314 3.633363 5.090814 12.186712 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859110 1.345923 8.930314 23 C 8.482183 8.004701 6.821093 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368623 8.378145 2.445864 5.401555 26 C 11.311247 10.533160 9.463162 3.728836 4.841880 27 C 12.632731 11.758204 10.733188 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208333 10.941684 10.131306 4.231625 3.518079 30 C 10.838356 9.618459 8.778786 2.843845 4.842468 31 C 14.456235 13.302931 12.424537 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374659 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856592 14.463864 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664335 3.347441 7.724819 38 H 11.152584 10.589502 9.435332 4.086542 5.639627 39 H 13.423652 12.658913 11.586497 5.835935 3.498547 40 H 12.710145 11.288995 10.584239 4.868849 3.501102 41 H 10.255168 8.880162 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300146 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856050 7.184078 5.630648 4.760317 5.902265 24 C 9.063239 7.617456 5.678451 4.816679 5.815368 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533743 10.009420 8.122207 7.327445 8.305883 27 C 12.802679 11.334555 9.360016 8.589730 9.505055 28 C 13.076451 11.782448 9.622232 8.875556 9.660753 29 C 12.118910 10.980986 8.700765 7.966993 8.645799 30 C 10.774238 9.610007 7.357426 6.590911 7.312683 31 C 14.452293 13.192343 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010683 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501781 9.841104 8.166724 7.374744 8.443118 39 H 13.664589 12.114016 10.239125 9.476271 10.435239 40 H 12.512539 11.523832 9.152588 8.458816 9.015586 41 H 10.079274 9.076897 6.726620 5.981330 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541887 5.716475 6.141981 5.531511 4.326481 23 C 6.509815 7.708984 8.311279 7.857965 6.714192 24 C 6.612405 7.703798 8.076891 7.457416 6.354260 25 C 7.921769 8.925000 9.178735 8.497326 7.470787 26 C 9.045360 10.084818 10.431896 9.819806 8.784994 27 C 10.274686 11.252035 11.508892 10.852203 9.873029 28 C 10.517037 11.393849 11.480846 10.730054 9.831538 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427916 31 C 11.879756 12.709103 12.735172 11.964357 11.117834 32 H 5.087663 5.351759 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710288 37 H 7.372285 8.578460 9.258274 8.873687 7.743911 38 H 9.086765 10.193760 10.677995 10.154998 9.078656 39 H 11.153733 12.155254 12.472580 11.858530 10.868323 40 H 9.988823 10.704906 10.538345 9.652466 8.885885 41 H 7.582820 8.384213 8.311517 7.435868 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900329 10.063744 11.410328 33 H 4.675926 5.288492 6.624125 7.230801 8.677640 34 H 3.900276 4.641935 6.315945 6.646489 8.020033 35 H 6.056509 7.139851 9.260547 8.993845 10.036167 36 H 1.084034 2.088688 4.473856 3.880322 4.940240 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899130 5.067308 4.662574 3.411029 40 H 6.974085 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706201 3.891793 6.106367 5.912716 7.107873 43 H 2.760518 3.459557 5.192557 5.362181 6.677251 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025711 13.025327 11.694505 33 H 9.529387 10.882522 11.446177 10.754744 9.384786 34 H 9.029313 10.313627 10.695883 9.865567 8.517187 35 H 11.285649 12.318106 12.237859 11.100069 9.949167 36 H 6.272662 7.347522 7.338258 6.241008 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316891 9.468574 9.579059 8.554582 7.265407 43 H 7.692802 8.943988 9.302250 8.487195 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866685 4.171588 0.000000 34 H 12.085434 5.297138 3.913835 0.000000 35 H 13.449762 6.248122 7.400136 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524222 5.861568 37 H 6.614812 10.736784 7.233190 7.071238 10.193291 38 H 4.586666 12.542876 9.258071 8.942312 11.559347 39 H 2.679547 14.679754 11.596348 11.124755 13.283194 40 H 2.681472 13.369779 11.384315 10.380567 11.221576 41 H 4.602936 10.954611 8.963131 7.968212 9.091435 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678926 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080199 8.491975 10.401371 8.889901 43 H 3.311284 6.023449 7.659224 9.766423 9.016717 41 42 43 41 H 0.000000 42 H 6.527440 0.000000 43 H 6.649715 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858100689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000073 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3240 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000496 -0.000000090 -0.000000264 2 9 -0.000000668 0.000001284 0.000000260 3 9 0.000000385 0.000000011 0.000000170 4 8 -0.000000639 0.000000082 -0.000000255 5 1 -0.000000720 0.000000328 -0.000000175 6 7 -0.000000998 -0.000000217 -0.000000536 7 7 -0.000000373 -0.000000205 -0.000000247 8 7 -0.000000462 -0.000000296 -0.000000370 9 7 0.000000230 -0.000000118 0.000000063 10 7 0.000001452 -0.000000459 0.000000407 11 6 -0.000000665 -0.000000217 -0.000000338 12 6 -0.000000899 -0.000000266 -0.000000488 13 6 -0.000000251 -0.000000323 -0.000000269 14 6 -0.000000284 0.000000010 -0.000000121 15 6 -0.000000194 0.000000371 0.000000070 16 6 -0.000000451 0.000000667 0.000000118 17 6 -0.000000379 0.000001009 0.000000273 18 6 -0.000000032 0.000000982 0.000000426 19 6 0.000000235 0.000000689 0.000000381 20 6 0.000000268 0.000000392 0.000000291 21 6 0.000000021 -0.000000003 -0.000000001 22 6 -0.000000051 -0.000000129 -0.000000046 23 6 -0.000000270 -0.000000178 -0.000000204 24 6 0.000000153 -0.000000167 -0.000000019 25 6 0.000000394 -0.000000238 0.000000054 26 6 0.000000290 -0.000000305 -0.000000013 27 6 0.000000552 -0.000000418 0.000000062 28 6 0.000000953 -0.000000354 0.000000236 29 6 0.000001077 -0.000000260 0.000000309 30 6 0.000000791 -0.000000235 0.000000238 31 6 0.000001183 -0.000000375 0.000000439 32 1 -0.000000654 -0.000000140 -0.000000341 33 1 -0.000001048 -0.000000320 -0.000000593 34 1 -0.000000759 0.000000690 -0.000000037 35 1 0.000000044 0.000001256 0.000000556 36 1 0.000000308 -0.000000058 0.000000123 37 1 -0.000000436 -0.000000210 -0.000000282 38 1 -0.000000022 -0.000000329 -0.000000138 39 1 0.000000462 -0.000000426 0.000000028 40 1 0.000001357 -0.000000256 0.000000480 41 1 0.000000880 -0.000000170 0.000000313 42 1 0.000000044 -0.000000425 -0.000000166 43 1 -0.000000329 -0.000000583 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000014 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= -3.64D-12 DEPred=-1.02D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.93561295D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26739 D50 -0.87319 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00005 -0.00005 -3.09446 D80 0.04739 -0.00000 0.00000 -0.00005 -0.00005 0.04734 D81 0.05655 -0.00000 0.00000 -0.00005 -0.00005 0.05650 D82 -3.08484 -0.00000 0.00000 -0.00005 -0.00005 -3.08489 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-3.851617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178109 5.331332 7.730134 2 9 0 -0.352825 7.444792 1.377612 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678592 5.922072 5.014924 5 1 0 1.729879 5.728162 4.974036 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960969 8.133035 2.522915 8 7 0 4.759209 7.181685 3.479121 9 7 0 1.858170 7.717755 8.755144 10 7 0 -0.058493 9.158447 15.995530 11 6 0 5.252193 7.403799 1.456853 12 6 0 4.934366 5.954322 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413922 3.174354 17 6 0 0.426768 8.133832 2.247577 18 6 0 0.414298 9.532605 2.229127 19 6 0 1.242973 10.213563 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757071 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080244 6.424618 12.164961 27 6 0 0.738696 6.893830 13.426698 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770144 9.173891 12.576466 30 6 0 1.111134 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860734 0.503269 33 1 0 4.821121 5.044703 3.509834 34 1 0 1.144096 6.332381 3.136367 35 1 0 -0.281975 10.036593 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614404 4.611564 9.978874 38 1 0 1.200878 5.356511 12.025058 39 1 0 0.594904 6.199626 14.246737 40 1 0 0.648838 10.238585 12.741194 41 1 0 1.257435 9.383461 10.496446 42 1 0 4.635618 8.596731 4.966887 43 1 0 4.951816 6.938778 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232076 4.848579 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274543 10 N 9.379018 14.720964 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633683 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699341 22 C 1.789697 6.718893 4.202480 2.886050 2.998012 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098531 6.394726 6.340077 26 C 4.697688 10.929838 8.457950 7.343725 7.253723 27 C 6.079814 12.110964 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761431 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960977 8.844524 7.186479 7.080599 39 H 6.762143 12.963911 10.500013 9.468112 9.353792 40 H 7.178476 11.744770 8.248864 9.080057 9.046619 41 H 4.991981 9.460682 5.975845 6.636865 6.639385 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997688 17 C 5.287344 4.542554 4.603622 6.676111 13.794620 18 C 5.985901 4.766270 5.095838 6.925846 13.779600 19 C 5.956205 4.300385 4.657749 6.205514 12.996915 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311262 10.533175 9.463179 3.728837 4.841880 27 C 12.632744 11.758218 10.733204 4.873960 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941676 10.131298 4.231624 3.518079 30 C 10.838349 9.618450 8.778777 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856583 14.463843 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152609 10.589528 9.435360 4.086545 5.639627 39 H 13.423672 12.658933 11.586519 5.835936 3.498547 40 H 12.710132 11.288978 10.584223 4.868847 3.501103 41 H 10.255152 8.880142 8.145740 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815364 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533757 10.009437 8.122226 7.327447 8.305872 27 C 12.802692 11.334570 9.360033 8.589732 9.505044 28 C 13.076454 11.782453 9.622237 8.875556 9.660747 29 C 12.118902 10.980980 8.700757 7.966990 8.645798 30 C 10.774230 9.609999 7.357417 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501805 9.841132 8.166756 7.374749 8.443104 39 H 13.664608 12.114038 10.239150 9.476274 10.435225 40 H 12.512524 11.523818 9.152571 8.458811 9.015589 41 H 10.079256 9.076879 6.726596 5.981325 6.579235 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714189 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178723 8.497317 7.470782 26 C 9.045339 10.084789 10.431868 9.819786 8.784984 27 C 10.274665 11.252006 11.508864 10.852183 9.873018 28 C 10.517027 11.393835 11.480831 10.730042 9.831530 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155387 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087662 5.351759 5.605714 5.500789 5.184517 33 H 4.363744 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086735 10.193719 10.677956 10.154972 9.078643 39 H 11.153706 12.155215 12.472542 11.858504 10.868310 40 H 9.988833 10.704920 10.538357 9.652471 8.885885 41 H 7.582837 8.384236 8.311539 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494866 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641502 5.713340 4.237749 32 H 6.657932 7.857740 9.900333 10.063747 11.410331 33 H 4.675925 5.288493 6.624131 7.230806 8.677646 34 H 3.900275 4.641931 6.315939 6.646482 8.020025 35 H 6.056508 7.139846 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974080 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799258 14.025713 13.025319 11.694497 33 H 9.529405 10.882538 11.446183 10.754739 9.384780 34 H 9.029292 10.313607 10.695874 9.865571 8.517193 35 H 11.285615 12.318072 12.237840 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316912 9.468594 9.579064 8.554572 7.265395 43 H 7.692831 8.944014 9.302259 8.487186 7.160045 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085425 5.297137 3.913835 0.000000 35 H 13.449743 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233195 7.071231 10.193281 38 H 4.586665 12.542899 9.258100 8.942281 11.559299 39 H 2.679547 14.679772 11.596372 11.124727 13.283147 40 H 2.681472 13.369763 11.384303 10.380579 11.221591 41 H 4.602936 10.954594 8.963115 7.968231 9.091461 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492011 10.401399 8.889879 43 H 3.311283 6.023458 7.659271 9.766461 9.016695 41 42 43 41 H 0.000000 42 H 6.527410 0.000000 43 H 6.649684 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859605797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000045 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2513 1756. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000503 -0.000000106 -0.000000248 2 9 -0.000000658 0.000001297 0.000000278 3 9 0.000000486 0.000000074 0.000000245 4 8 -0.000000656 0.000000086 -0.000000241 5 1 -0.000000704 0.000000334 -0.000000155 6 7 -0.000000996 -0.000000208 -0.000000524 7 7 -0.000000342 -0.000000259 -0.000000257 8 7 -0.000000515 -0.000000284 -0.000000315 9 7 0.000000252 -0.000000135 0.000000044 10 7 0.000001438 -0.000000453 0.000000427 11 6 -0.000000665 -0.000000175 -0.000000391 12 6 -0.000000866 -0.000000271 -0.000000506 13 6 -0.000000244 -0.000000368 -0.000000254 14 6 -0.000000260 0.000000034 -0.000000120 15 6 -0.000000181 0.000000340 0.000000085 16 6 -0.000000478 0.000000703 0.000000077 17 6 -0.000000383 0.000000996 0.000000253 18 6 -0.000000008 0.000000991 0.000000424 19 6 0.000000248 0.000000657 0.000000386 20 6 0.000000111 0.000000357 0.000000202 21 6 0.000000011 -0.000000065 -0.000000013 22 6 -0.000000047 -0.000000055 -0.000000055 23 6 -0.000000277 -0.000000171 -0.000000189 24 6 0.000000104 -0.000000190 -0.000000036 25 6 0.000000408 -0.000000246 0.000000085 26 6 0.000000294 -0.000000312 -0.000000018 27 6 0.000000562 -0.000000359 0.000000092 28 6 0.000000940 -0.000000360 0.000000250 29 6 0.000001045 -0.000000276 0.000000338 30 6 0.000000789 -0.000000229 0.000000242 31 6 0.000001221 -0.000000403 0.000000357 32 1 -0.000000653 -0.000000141 -0.000000346 33 1 -0.000001054 -0.000000309 -0.000000586 34 1 -0.000000755 0.000000704 -0.000000021 35 1 0.000000040 0.000001243 0.000000560 36 1 0.000000314 -0.000000048 0.000000105 37 1 -0.000000431 -0.000000203 -0.000000274 38 1 0.000000003 -0.000000331 -0.000000147 39 1 0.000000469 -0.000000420 0.000000019 40 1 0.000001350 -0.000000268 0.000000473 41 1 0.000000872 -0.000000170 0.000000305 42 1 0.000000047 -0.000000428 -0.000000163 43 1 -0.000000324 -0.000000571 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000010 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= 1.50D-11 DEPred=-3.85D-12 R=-3.90D+00 Trust test=-3.90D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.15001955D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09446 0.00000 0.00000 0.00005 0.00005 -3.09441 D80 0.04734 0.00000 0.00000 0.00005 0.00005 0.04739 D81 0.05650 0.00000 0.00000 0.00005 0.00005 0.05654 D82 -3.08489 0.00000 0.00000 0.00005 0.00005 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.363403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178092 5.331333 7.730131 2 9 0 -0.352817 7.444814 1.377598 3 9 0 2.907628 10.175719 4.807867 4 8 0 2.678576 5.922073 5.014921 5 1 0 1.729862 5.728168 4.974032 6 7 0 5.251783 6.053648 1.657576 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181675 3.479126 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058482 9.158442 15.995536 11 6 0 5.252200 7.403787 1.456860 12 6 0 4.934359 5.954310 2.939274 13 6 0 4.383977 7.547939 4.830526 14 6 0 2.867204 7.325246 5.116053 15 6 0 1.980876 8.110986 4.082102 16 6 0 1.171941 7.413934 3.174346 17 6 0 0.426776 8.133849 2.247567 18 6 0 0.414315 9.532622 2.229119 19 6 0 1.242991 10.213574 3.107053 20 6 0 2.014238 9.506331 3.991423 21 6 0 2.512147 7.838987 6.463632 22 6 0 2.175578 7.115837 7.593915 23 6 0 1.757058 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080297 6.424621 12.164974 27 6 0 0.738752 6.893831 13.426711 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770096 9.173886 12.576458 30 6 0 1.111083 8.694462 11.319390 31 6 0 0.228230 8.761942 14.939586 32 1 0 5.478922 7.860721 0.503277 33 1 0 4.821106 5.044692 3.509838 34 1 0 1.144091 6.332393 3.136359 35 1 0 -0.281952 10.036615 1.560088 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614385 4.611565 9.978871 38 1 0 1.200974 5.356517 12.025079 39 1 0 0.595002 6.199630 14.246760 40 1 0 0.648751 10.238577 12.741178 41 1 0 1.257343 9.383456 10.496427 42 1 0 4.635619 8.596720 4.966893 43 1 0 4.951805 6.938765 5.537280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720980 11.618804 11.770279 11.680690 11 C 7.286915 5.605727 4.940635 4.634525 5.252148 12 C 5.562141 5.710925 5.041782 3.065600 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633682 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621226 6.095162 4.931405 4.900140 25 C 4.010474 9.852704 7.098532 6.394725 6.340078 26 C 4.697687 10.929871 8.457948 7.343725 7.253732 27 C 6.079813 12.110996 9.474138 8.687085 8.590044 28 C 6.791822 12.325324 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401845 30 C 5.033084 10.126394 6.915319 7.063250 7.031740 31 C 8.218716 13.638180 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140081 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267096 7.705294 5.243160 5.129186 38 H 4.404767 10.961026 8.844519 7.186478 7.080615 39 H 6.762142 12.963956 10.500010 9.468113 9.353805 40 H 7.178476 11.744751 8.248872 9.080057 9.046609 41 H 4.991981 9.460654 5.975854 6.636865 6.639371 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997698 17 C 5.287345 4.542553 4.603621 6.676118 13.794634 18 C 5.985901 4.766269 5.095837 6.925852 13.779616 19 C 5.956205 4.300385 4.657749 6.205519 12.996928 20 C 5.277268 3.567314 3.633363 5.090814 12.186711 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445863 5.401555 26 C 11.311248 10.533161 9.463163 3.728837 4.841880 27 C 12.632732 11.758205 10.733189 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596654 29 C 12.208333 10.941684 10.131305 4.231625 3.518079 30 C 10.838356 9.618459 8.778785 2.843844 4.842468 31 C 14.456235 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374658 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856591 14.463862 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664336 3.347441 7.724819 38 H 11.152585 10.589504 9.435333 4.086542 5.639627 39 H 13.423653 12.658914 11.586498 5.835935 3.498547 40 H 12.710144 11.288994 10.584238 4.868849 3.501103 41 H 10.255167 8.880161 8.145759 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806992 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638766 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815367 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533744 10.009421 8.122208 7.327445 8.305883 27 C 12.802680 11.334555 9.360017 8.589730 9.505055 28 C 13.076452 11.782448 9.622233 8.875556 9.660753 29 C 12.118909 10.980986 8.700764 7.966992 8.645798 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017281 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501782 9.841105 8.166727 7.374744 8.443117 39 H 13.664590 12.114018 10.239127 9.476271 10.435238 40 H 12.512538 11.523831 9.152587 8.458815 9.015586 41 H 10.079273 9.076896 6.726618 5.981329 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509814 7.708983 8.311279 7.857964 6.714192 24 C 6.612404 7.703797 8.076890 7.457415 6.354259 25 C 7.921768 8.924999 9.178734 8.497326 7.470787 26 C 9.045359 10.084815 10.431894 9.819804 8.784994 27 C 10.274685 11.252033 11.508890 10.852202 9.873028 28 C 10.517036 11.393847 11.480845 10.730053 9.831537 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427915 31 C 11.879755 12.709102 12.735171 11.964356 11.117834 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372284 8.578459 9.258273 8.873686 7.743910 38 H 9.086763 10.193757 10.677992 10.154996 9.078655 39 H 11.153732 12.155251 12.472577 11.858528 10.868323 40 H 9.988824 10.704906 10.538345 9.652466 8.885885 41 H 7.582821 8.384214 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063744 11.410329 33 H 4.675925 5.288492 6.624125 7.230802 8.677641 34 H 3.900276 4.641935 6.315945 6.646489 8.020032 35 H 6.056509 7.139850 9.260546 8.993844 10.036166 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912717 7.107873 43 H 2.760518 3.459557 5.192558 5.362182 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546133 13.799247 14.025711 13.025327 11.694505 33 H 9.529388 10.882523 11.446177 10.754744 9.384786 34 H 9.029311 10.313625 10.695882 9.865567 8.517187 35 H 11.285647 12.318104 12.237857 11.100068 9.949167 36 H 6.272662 7.347522 7.338257 6.241007 4.938407 37 H 2.889891 4.226473 5.280081 5.317429 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316892 9.468576 9.579060 8.554582 7.265407 43 H 7.692804 8.943989 9.302250 8.487194 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297137 3.913835 0.000000 35 H 13.449761 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861569 37 H 6.614813 10.736784 7.233190 7.071237 10.193290 38 H 4.586666 12.542878 9.258073 8.942310 11.559344 39 H 2.679547 14.679755 11.596349 11.124753 13.283191 40 H 2.681472 13.369778 11.384314 10.380568 11.221576 41 H 4.602936 10.954610 8.963130 7.968213 9.091436 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678927 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130476 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491978 10.401373 8.889900 43 H 3.311284 6.023450 7.659227 9.766426 9.016716 41 42 43 41 H 0.000000 42 H 6.527438 0.000000 43 H 6.649714 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858199024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2503 2469. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000083 -0.000000258 2 9 -0.000000669 0.000001281 0.000000261 3 9 0.000000439 0.000000050 0.000000213 4 8 -0.000000643 0.000000085 -0.000000252 5 1 -0.000000718 0.000000327 -0.000000171 6 7 -0.000000996 -0.000000204 -0.000000538 7 7 -0.000000368 -0.000000227 -0.000000237 8 7 -0.000000474 -0.000000281 -0.000000366 9 7 0.000000236 -0.000000116 0.000000046 10 7 0.000001446 -0.000000455 0.000000417 11 6 -0.000000664 -0.000000215 -0.000000354 12 6 -0.000000892 -0.000000268 -0.000000484 13 6 -0.000000252 -0.000000334 -0.000000274 14 6 -0.000000281 0.000000032 -0.000000122 15 6 -0.000000185 0.000000331 0.000000082 16 6 -0.000000452 0.000000678 0.000000113 17 6 -0.000000375 0.000001021 0.000000273 18 6 -0.000000027 0.000000979 0.000000421 19 6 0.000000222 0.000000700 0.000000366 20 6 0.000000206 0.000000354 0.000000254 21 6 0.000000020 -0.000000022 -0.000000013 22 6 -0.000000051 -0.000000120 -0.000000041 23 6 -0.000000266 -0.000000183 -0.000000206 24 6 0.000000144 -0.000000179 -0.000000022 25 6 0.000000394 -0.000000235 0.000000064 26 6 0.000000283 -0.000000314 -0.000000003 27 6 0.000000545 -0.000000382 0.000000074 28 6 0.000000945 -0.000000356 0.000000259 29 6 0.000001073 -0.000000274 0.000000335 30 6 0.000000796 -0.000000226 0.000000238 31 6 0.000001204 -0.000000397 0.000000378 32 1 -0.000000655 -0.000000139 -0.000000342 33 1 -0.000001049 -0.000000319 -0.000000592 34 1 -0.000000759 0.000000697 -0.000000033 35 1 0.000000046 0.000001251 0.000000563 36 1 0.000000310 -0.000000056 0.000000120 37 1 -0.000000437 -0.000000206 -0.000000279 38 1 -0.000000019 -0.000000331 -0.000000144 39 1 0.000000460 -0.000000424 0.000000019 40 1 0.000001360 -0.000000260 0.000000476 41 1 0.000000883 -0.000000170 0.000000311 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000581 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000486 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 0.000000013 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= 2.00D-11 DEPred=-3.36D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.20171654D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004386 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D18 3.11980 -0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 -0.00000 -0.00000 -0.32498 D22 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 -0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09441 -0.00000 0.00000 -0.00007 -0.00007 -3.09448 D80 0.04739 -0.00000 0.00000 -0.00007 -0.00007 0.04732 D81 0.05654 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.151925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178117 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377618 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678599 5.922072 5.014925 5 1 0 1.729886 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960966 8.133041 2.522913 8 7 0 4.759210 7.181691 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252190 7.403806 1.456849 12 6 0 4.934370 5.954327 2.939267 13 6 0 4.383985 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082107 16 6 0 1.171941 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414290 9.532598 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080220 6.424617 12.164956 27 6 0 0.738671 6.893829 13.426691 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770166 9.173893 12.576470 30 6 0 1.111158 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939580 32 1 0 5.478903 7.860741 0.503265 33 1 0 4.821128 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281986 10.036583 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614413 4.611563 9.978875 38 1 0 1.200833 5.356508 12.025049 39 1 0 0.594858 6.199624 14.246726 40 1 0 0.648879 10.238589 12.741202 41 1 0 1.257477 9.383464 10.496454 42 1 0 4.635618 8.596736 4.966885 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693052 4.232076 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715013 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929823 8.457951 7.343725 7.253718 27 C 6.079815 12.110949 9.474138 8.687085 8.590032 28 C 6.791824 12.325303 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119333 8.449462 8.401853 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638158 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212152 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705295 5.243160 5.129183 38 H 4.404769 10.960955 8.844527 7.186479 7.080592 39 H 6.762144 12.963891 10.500013 9.468112 9.353786 40 H 7.178477 11.744778 8.248859 9.080057 9.046624 41 H 4.991981 9.460695 5.975841 6.636866 6.639391 42 H 4.933328 6.252554 2.346162 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794614 18 C 5.985901 4.766270 5.095838 6.925842 13.779593 19 C 5.956204 4.300385 4.657750 6.205511 12.996909 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004707 6.821101 2.312073 7.791441 24 C 8.896548 8.058389 7.012676 1.343980 6.877137 25 C 10.320431 9.368629 8.378152 2.445863 5.401555 26 C 11.311269 10.533181 9.463186 3.728838 4.841880 27 C 12.632751 11.758223 10.733210 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463835 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152620 10.589539 9.435373 4.086546 5.639626 39 H 13.423682 12.658942 11.586529 5.835937 3.498547 40 H 12.710126 11.288971 10.584216 4.868846 3.501103 41 H 10.255145 8.880133 8.145731 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999574 6.188548 7.093472 26 C 11.533763 10.009445 8.122234 7.327448 8.305868 27 C 12.802697 11.334577 9.360040 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645797 30 C 10.774227 9.609997 7.357412 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501815 9.841144 8.166769 7.374752 8.443097 39 H 13.664616 12.114048 10.239160 9.476275 10.435219 40 H 12.512517 11.523813 9.152564 8.458809 9.015590 41 H 10.079248 9.076872 6.726586 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703784 8.076877 7.457406 6.354254 25 C 7.921756 8.924983 9.178718 8.497313 7.470779 26 C 9.045330 10.084776 10.431856 9.819778 8.784979 27 C 10.274657 11.251994 11.508852 10.852175 9.873013 28 C 10.517023 11.393829 11.480824 10.730037 9.831527 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709083 12.735149 11.964339 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086722 10.193701 10.677939 10.154961 9.078638 39 H 11.153694 12.155199 12.472526 11.858493 10.868304 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384247 8.311548 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804902 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288495 6.624135 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036147 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974077 6.211037 5.930414 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192571 5.362194 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546151 13.799263 14.025713 13.025316 11.694493 33 H 9.529413 10.882546 11.446186 10.754738 9.384778 34 H 9.029283 10.313598 10.695871 9.865573 8.517195 35 H 11.285600 12.318057 12.237833 11.100071 9.949174 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468602 9.579066 8.554567 7.265389 43 H 7.692844 8.944025 9.302262 8.487182 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085421 5.297137 3.913834 0.000000 35 H 13.449735 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071228 10.193276 38 H 4.586665 12.542909 9.258114 8.942267 11.559278 39 H 2.679547 14.679779 11.596383 11.124715 13.283127 40 H 2.681472 13.369756 11.384298 10.380584 11.221598 41 H 4.602936 10.954586 8.963108 7.968239 9.091472 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492026 10.401410 8.889869 43 H 3.311283 6.023461 7.659292 9.766477 9.016686 41 42 43 41 H 0.000000 42 H 6.527397 0.000000 43 H 6.649671 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860144619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000061 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000502 -0.000000103 -0.000000255 2 9 -0.000000659 0.000001295 0.000000276 3 9 0.000000492 0.000000075 0.000000248 4 8 -0.000000661 0.000000081 -0.000000241 5 1 -0.000000697 0.000000338 -0.000000153 6 7 -0.000000996 -0.000000210 -0.000000518 7 7 -0.000000338 -0.000000264 -0.000000257 8 7 -0.000000523 -0.000000283 -0.000000314 9 7 0.000000254 -0.000000138 0.000000033 10 7 0.000001430 -0.000000445 0.000000448 11 6 -0.000000666 -0.000000166 -0.000000398 12 6 -0.000000861 -0.000000277 -0.000000507 13 6 -0.000000241 -0.000000367 -0.000000248 14 6 -0.000000261 0.000000031 -0.000000102 15 6 -0.000000176 0.000000360 0.000000089 16 6 -0.000000483 0.000000703 0.000000070 17 6 -0.000000387 0.000000974 0.000000248 18 6 -0.000000008 0.000000999 0.000000417 19 6 0.000000271 0.000000657 0.000000412 20 6 0.000000090 0.000000353 0.000000186 21 6 0.000000010 -0.000000074 -0.000000019 22 6 -0.000000044 -0.000000041 -0.000000061 23 6 -0.000000275 -0.000000173 -0.000000184 24 6 0.000000099 -0.000000194 -0.000000031 25 6 0.000000408 -0.000000244 0.000000085 26 6 0.000000288 -0.000000321 -0.000000005 27 6 0.000000556 -0.000000323 0.000000100 28 6 0.000000931 -0.000000349 0.000000274 29 6 0.000001040 -0.000000297 0.000000364 30 6 0.000000787 -0.000000217 0.000000251 31 6 0.000001244 -0.000000432 0.000000279 32 1 -0.000000653 -0.000000142 -0.000000347 33 1 -0.000001055 -0.000000304 -0.000000587 34 1 -0.000000754 0.000000703 -0.000000020 35 1 0.000000033 0.000001244 0.000000557 36 1 0.000000315 -0.000000052 0.000000102 37 1 -0.000000432 -0.000000203 -0.000000271 38 1 0.000000006 -0.000000331 -0.000000151 39 1 0.000000469 -0.000000420 0.000000011 40 1 0.000001353 -0.000000274 0.000000467 41 1 0.000000873 -0.000000171 0.000000301 42 1 0.000000045 -0.000000430 -0.000000163 43 1 -0.000000323 -0.000000569 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000485 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 0.000000012 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= 1.46D-11 DEPred=-7.15D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.01336795D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00004 0.00004 -3.09444 D80 0.04732 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05647 0.00000 0.00000 0.00004 0.00004 0.05652 D82 -3.08491 0.00000 0.00000 0.00004 0.00004 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.557529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444801 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133031 2.522919 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403795 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426772 8.133839 2.247572 18 6 0 0.414305 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080265 6.424620 12.164966 27 6 0 0.738719 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770125 9.173889 12.576463 30 6 0 1.111114 8.694465 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503273 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281966 10.036602 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200917 5.356513 12.025066 39 1 0 0.594944 6.199628 14.246746 40 1 0 0.648804 10.238582 12.741188 41 1 0 1.257398 9.383459 10.496438 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848582 7 N 6.535210 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929852 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387060 8.119338 8.449462 8.401848 30 C 5.033084 10.126399 6.915315 7.063251 7.031744 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212155 33 H 4.987844 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960997 8.844522 7.186478 7.080605 39 H 6.762143 12.963930 10.500011 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460671 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095837 6.925848 13.779607 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463172 3.728837 4.841880 27 C 12.632740 11.758212 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152600 10.589518 9.435349 4.086544 5.639627 39 H 13.423665 12.658925 11.586511 5.835936 3.498547 40 H 12.710137 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145748 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009431 8.122219 7.327446 8.305877 27 C 12.802687 11.334565 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774233 9.610003 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239140 9.476273 10.435231 40 H 12.512529 11.523824 9.152578 8.458813 9.015588 41 H 10.079262 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457411 6.354257 25 C 7.921764 8.924993 9.178727 8.497321 7.470784 26 C 9.045347 10.084800 10.431879 9.819793 8.784988 27 C 10.274674 11.252017 11.508875 10.852191 9.873022 28 C 10.517031 11.393840 11.480837 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086746 10.193735 10.677970 10.154982 9.078648 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988830 10.704915 10.538352 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075448 5.032230 5.117689 4.193227 2.941186 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230805 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260541 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313615 10.695878 9.865570 8.517191 35 H 11.285628 12.318085 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692820 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913834 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193285 38 H 4.586665 12.542890 9.258090 8.942293 11.559317 39 H 2.679547 14.679765 11.596364 11.124738 13.283165 40 H 2.681472 13.369769 11.384308 10.380575 11.221585 41 H 4.602936 10.954600 8.963121 7.968224 9.091451 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401387 8.889887 43 H 3.311284 6.023455 7.659253 9.766446 9.016704 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858914626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000036 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000497 -0.000000089 -0.000000268 2 9 -0.000000669 0.000001283 0.000000260 3 9 0.000000402 0.000000017 0.000000179 4 8 -0.000000649 0.000000075 -0.000000254 5 1 -0.000000709 0.000000334 -0.000000169 6 7 -0.000000998 -0.000000216 -0.000000522 7 7 -0.000000363 -0.000000213 -0.000000253 8 7 -0.000000478 -0.000000297 -0.000000362 9 7 0.000000235 -0.000000125 0.000000054 10 7 0.000001440 -0.000000448 0.000000435 11 6 -0.000000666 -0.000000201 -0.000000354 12 6 -0.000000888 -0.000000281 -0.000000494 13 6 -0.000000248 -0.000000327 -0.000000257 14 6 -0.000000282 0.000000006 -0.000000099 15 6 -0.000000183 0.000000400 0.000000075 16 6 -0.000000461 0.000000670 0.000000105 17 6 -0.000000387 0.000000975 0.000000263 18 6 -0.000000028 0.000000994 0.000000414 19 6 0.000000271 0.000000686 0.000000422 20 6 0.000000224 0.000000385 0.000000263 21 6 0.000000019 -0.000000020 -0.000000009 22 6 -0.000000046 -0.000000103 -0.000000058 23 6 -0.000000269 -0.000000173 -0.000000195 24 6 0.000000141 -0.000000178 -0.000000015 25 6 0.000000397 -0.000000239 0.000000057 26 6 0.000000285 -0.000000316 -0.000000002 27 6 0.000000549 -0.000000369 0.000000075 28 6 0.000000941 -0.000000341 0.000000265 29 6 0.000001066 -0.000000285 0.000000343 30 6 0.000000788 -0.000000221 0.000000249 31 6 0.000001215 -0.000000412 0.000000338 32 1 -0.000000654 -0.000000140 -0.000000343 33 1 -0.000001050 -0.000000311 -0.000000594 34 1 -0.000000758 0.000000691 -0.000000033 35 1 0.000000033 0.000001257 0.000000550 36 1 0.000000311 -0.000000062 0.000000117 37 1 -0.000000437 -0.000000207 -0.000000279 38 1 -0.000000015 -0.000000329 -0.000000144 39 1 0.000000463 -0.000000427 0.000000019 40 1 0.000001359 -0.000000266 0.000000472 41 1 0.000000880 -0.000000170 0.000000308 42 1 0.000000043 -0.000000427 -0.000000167 43 1 -0.000000327 -0.000000579 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000485 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 0.000000009 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= -3.05D-11 DEPred=-2.56D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.41608148D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 -0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00004 -0.00004 0.04733 D81 0.05652 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.157809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444783 1.377617 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830521 14 6 0 2.867214 7.325246 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414291 9.532599 2.229131 19 6 0 1.242966 10.213559 3.107060 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080223 6.424617 12.164957 27 6 0 0.738674 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770163 9.173893 12.576469 30 6 0 1.111154 8.694468 11.319404 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281984 10.036585 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200840 5.356508 12.025050 39 1 0 0.594865 6.199625 14.246728 40 1 0 0.648874 10.238589 12.741201 41 1 0 1.257471 9.383464 10.496453 42 1 0 4.635618 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634525 5.252146 12 C 5.562147 5.710925 5.041780 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900137 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929825 8.457951 7.343725 7.253719 27 C 6.079815 12.110952 9.474138 8.687085 8.590033 28 C 6.791824 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129183 38 H 4.404769 10.960958 8.844526 7.186479 7.080593 39 H 6.762144 12.963894 10.500013 9.468112 9.353787 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460694 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657749 6.205511 12.996910 20 C 5.277266 3.567313 3.633362 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874359 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632750 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040074 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724824 38 H 11.152619 10.589537 9.435371 4.086546 5.639626 39 H 13.423680 12.658940 11.586527 5.835937 3.498547 40 H 12.710127 11.288972 10.584217 4.868846 3.501103 41 H 10.255146 8.880134 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630656 4.760318 5.902259 24 C 9.063244 7.617463 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533762 10.009444 8.122233 7.327448 8.305868 27 C 12.802696 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980979 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501814 9.841142 8.166767 7.374751 8.443098 39 H 13.664615 12.114047 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458809 9.015590 41 H 10.079249 9.076873 6.726587 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708972 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076878 7.457406 6.354254 25 C 7.921757 8.924984 9.178719 8.497314 7.470780 26 C 9.045331 10.084778 10.431858 9.819779 8.784980 27 C 10.274658 11.251996 11.508854 10.852176 9.873014 28 C 10.517024 11.393830 11.480825 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578447 9.258262 8.873679 7.743906 38 H 9.086724 10.193704 10.677941 10.154962 9.078638 39 H 11.153696 12.155202 12.472528 11.858495 10.868305 40 H 9.988837 10.704925 10.538362 9.652473 8.885885 41 H 7.582844 8.384245 8.311547 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546150 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446186 10.754738 9.384778 34 H 9.029284 10.313600 10.695871 9.865573 8.517195 35 H 11.285603 12.318059 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316920 9.468600 9.579065 8.554567 7.265390 43 H 7.692842 8.944024 9.302262 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233199 7.071229 10.193277 38 H 4.586665 12.542907 9.258112 8.942269 11.559282 39 H 2.679547 14.679778 11.596381 11.124717 13.283131 40 H 2.681472 13.369757 11.384299 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091471 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492023 10.401408 8.889870 43 H 3.311283 6.023461 7.659288 9.766474 9.016687 41 42 43 41 H 0.000000 42 H 6.527399 0.000000 43 H 6.649673 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860056094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1956. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2357 1577. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1956. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3104 2954. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000109 -0.000000258 2 9 -0.000000660 0.000001296 0.000000274 3 9 0.000000443 0.000000039 0.000000208 4 8 -0.000000658 0.000000077 -0.000000245 5 1 -0.000000698 0.000000340 -0.000000156 6 7 -0.000000997 -0.000000219 -0.000000513 7 7 -0.000000341 -0.000000240 -0.000000269 8 7 -0.000000512 -0.000000298 -0.000000317 9 7 0.000000247 -0.000000142 0.000000054 10 7 0.000001435 -0.000000448 0.000000439 11 6 -0.000000666 -0.000000171 -0.000000383 12 6 -0.000000866 -0.000000280 -0.000000514 13 6 -0.000000241 -0.000000356 -0.000000240 14 6 -0.000000265 0.000000010 -0.000000101 15 6 -0.000000182 0.000000400 0.000000079 16 6 -0.000000481 0.000000691 0.000000076 17 6 -0.000000392 0.000000959 0.000000247 18 6 -0.000000014 0.000001001 0.000000418 19 6 0.000000287 0.000000655 0.000000432 20 6 0.000000146 0.000000384 0.000000220 21 6 0.000000012 -0.000000055 -0.000000009 22 6 -0.000000043 -0.000000050 -0.000000066 23 6 -0.000000279 -0.000000163 -0.000000183 24 6 0.000000107 -0.000000186 -0.000000028 25 6 0.000000408 -0.000000247 0.000000074 26 6 0.000000295 -0.000000313 -0.000000018 27 6 0.000000563 -0.000000363 0.000000087 28 6 0.000000938 -0.000000347 0.000000254 29 6 0.000001045 -0.000000280 0.000000335 30 6 0.000000784 -0.000000228 0.000000249 31 6 0.000001223 -0.000000410 0.000000342 32 1 -0.000000653 -0.000000142 -0.000000346 33 1 -0.000001054 -0.000000303 -0.000000589 34 1 -0.000000755 0.000000697 -0.000000024 35 1 0.000000030 0.000001250 0.000000549 36 1 0.000000313 -0.000000054 0.000000104 37 1 -0.000000431 -0.000000203 -0.000000275 38 1 0.000000003 -0.000000328 -0.000000145 39 1 0.000000470 -0.000000423 0.000000021 40 1 0.000001350 -0.000000270 0.000000471 41 1 0.000000871 -0.000000171 0.000000304 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 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=-2.16D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.73300389D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003545 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05648 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000035 0.000004 NO Predicted change in Energy=-4.670029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133845 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080286 6.424621 12.164971 27 6 0 0.738740 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770106 9.173887 12.576459 30 6 0 1.111094 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503276 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200954 5.356516 12.025074 39 1 0 0.594981 6.199629 14.246755 40 1 0 0.648770 10.238579 12.741181 41 1 0 1.257363 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998011 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110990 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961016 8.844520 7.186478 7.080611 39 H 6.762142 12.963947 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046611 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435339 4.086543 5.639627 39 H 13.423658 12.658918 11.586502 5.835936 3.498547 40 H 12.710141 11.288990 10.584235 4.868849 3.501103 41 H 10.255164 8.880157 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334559 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166733 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512535 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819800 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114854 9.155384 8.352700 7.427915 31 C 11.879753 12.709100 12.735168 11.964354 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193749 10.677985 10.154991 9.078653 39 H 11.153726 12.155244 12.472570 11.858523 10.868320 40 H 9.988826 10.704909 10.538348 9.652467 8.885885 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313622 10.695881 9.865568 8.517188 35 H 11.285641 12.318097 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554579 7.265404 43 H 7.692810 8.943994 9.302252 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542882 9.258079 8.942304 11.559334 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369774 11.384312 10.380570 11.221580 41 H 4.602936 10.954607 8.963127 7.968217 9.091441 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889895 43 H 3.311284 6.023451 7.659236 9.766433 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858467563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000050 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1798 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1753 553. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000083 -0.000000252 2 9 -0.000000668 0.000001283 0.000000261 3 9 0.000000437 0.000000050 0.000000212 4 8 -0.000000642 0.000000090 -0.000000250 5 1 -0.000000721 0.000000324 -0.000000173 6 7 -0.000000996 -0.000000202 -0.000000541 7 7 -0.000000369 -0.000000227 -0.000000240 8 7 -0.000000473 -0.000000281 -0.000000361 9 7 0.000000239 -0.000000109 0.000000038 10 7 0.000001444 -0.000000452 0.000000425 11 6 -0.000000664 -0.000000221 -0.000000351 12 6 -0.000000892 -0.000000263 -0.000000488 13 6 -0.000000254 -0.000000334 -0.000000273 14 6 -0.000000283 0.000000039 -0.000000124 15 6 -0.000000189 0.000000321 0.000000076 16 6 -0.000000443 0.000000681 0.000000124 17 6 -0.000000373 0.000001028 0.000000275 18 6 -0.000000031 0.000000973 0.000000423 19 6 0.000000211 0.000000712 0.000000351 20 6 0.000000216 0.000000342 0.000000262 21 6 0.000000020 -0.000000023 -0.000000010 22 6 -0.000000051 -0.000000121 -0.000000043 23 6 -0.000000265 -0.000000192 -0.000000215 24 6 0.000000144 -0.000000179 -0.000000022 25 6 0.000000395 -0.000000233 0.000000061 26 6 0.000000281 -0.000000317 0.000000011 27 6 0.000000542 -0.000000352 0.000000081 28 6 0.000000940 -0.000000351 0.000000277 29 6 0.000001067 -0.000000293 0.000000359 30 6 0.000000792 -0.000000214 0.000000243 31 6 0.000001217 -0.000000416 0.000000326 32 1 -0.000000655 -0.000000140 -0.000000340 33 1 -0.000001049 -0.000000322 -0.000000590 34 1 -0.000000759 0.000000698 -0.000000034 35 1 0.000000050 0.000001249 0.000000565 36 1 0.000000309 -0.000000058 0.000000121 37 1 -0.000000436 -0.000000209 -0.000000277 38 1 -0.000000019 -0.000000334 -0.000000145 39 1 0.000000462 -0.000000424 0.000000013 40 1 0.000001361 -0.000000263 0.000000471 41 1 0.000000883 -0.000000170 0.000000308 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000325 -0.000000581 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000486 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 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= 1.18D-11 DEPred=-4.67D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.95987849D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004121 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05653 -0.00000 0.00000 -0.00007 -0.00007 0.05647 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.330053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331332 7.730136 2 9 0 -0.352829 7.444779 1.377619 3 9 0 2.907611 10.175719 4.807864 4 8 0 2.678601 5.922071 5.014926 5 1 0 1.729888 5.728158 4.974038 6 7 0 5.251786 6.053669 1.657565 7 7 0 4.960965 8.133043 2.522912 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403808 1.456848 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547954 4.830520 14 6 0 2.867215 7.325247 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413915 3.174358 17 6 0 0.426763 8.133822 2.247582 18 6 0 0.414288 9.532595 2.229132 19 6 0 1.242962 10.213556 3.107061 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757079 5.490074 9.365803 24 6 0 1.630339 6.838445 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080213 6.424617 12.164954 27 6 0 0.738664 6.893829 13.426690 28 6 0 0.581020 8.273691 13.639507 29 6 0 0.770173 9.173894 12.576471 30 6 0 1.111164 8.694468 11.319406 31 6 0 0.228217 8.761948 14.939579 32 1 0 5.478901 7.860743 0.503264 33 1 0 4.821130 5.044710 3.509831 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281989 10.036580 1.560106 36 1 0 2.512612 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200821 5.356507 12.025046 39 1 0 0.594846 6.199624 14.246723 40 1 0 0.648890 10.238590 12.741204 41 1 0 1.257489 9.383465 10.496457 42 1 0 4.635617 8.596737 4.966884 43 1 0 4.951822 6.938785 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479216 3.689146 4.038281 4.715013 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706550 4.766963 4.229280 4.274542 10 N 9.379018 14.720956 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606724 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490210 6.637305 4.468329 4.398298 24 C 2.575641 8.621210 6.095162 4.931405 4.900137 25 C 4.010475 9.852684 7.098530 6.394726 6.340076 26 C 4.697689 10.929819 8.457951 7.343725 7.253717 27 C 6.079815 12.110945 9.474138 8.687085 8.590031 28 C 6.791824 12.325302 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449462 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638156 10.574949 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212152 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705294 5.243160 5.129183 38 H 4.404770 10.960949 8.844527 7.186479 7.080590 39 H 6.762144 12.963886 10.500014 9.468112 9.353785 40 H 7.178477 11.744781 8.248858 9.080057 9.046625 41 H 4.991981 9.460699 5.975840 6.636866 6.639393 42 H 4.933329 6.252554 2.346162 3.314522 4.083143 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132016 16 C 4.560271 3.911296 3.607674 5.631022 12.997683 17 C 5.287344 4.542554 4.603622 6.676107 13.794612 18 C 5.985901 4.766270 5.095838 6.925842 13.779591 19 C 5.956204 4.300385 4.657749 6.205510 12.996908 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463188 3.728838 4.841880 27 C 12.632752 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208324 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022348 34 H 4.374658 4.264646 3.729322 5.830933 13.220849 35 H 6.818779 5.660302 6.103007 7.856579 14.463833 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152624 10.589541 9.435376 4.086546 5.639626 39 H 13.423684 12.658944 11.586531 5.835937 3.498547 40 H 12.710124 11.288969 10.584214 4.868845 3.501103 41 H 10.255143 8.880130 8.145729 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617463 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093471 26 C 11.533765 10.009447 8.122236 7.327448 8.305866 27 C 12.802699 11.334579 9.360042 8.589733 9.505038 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118898 10.980978 8.700752 7.966988 8.645797 30 C 10.774226 9.609996 7.357411 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898179 6.542055 5.707944 6.866736 38 H 11.501818 9.841148 8.166773 7.374752 8.443096 39 H 13.664619 12.114051 10.239163 9.476276 10.435217 40 H 12.512515 11.523811 9.152561 8.458808 9.015591 41 H 10.079246 9.076870 6.726583 5.981322 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714187 24 C 6.612394 7.703783 8.076876 7.457405 6.354253 25 C 7.921756 8.924982 9.178716 8.497312 7.470779 26 C 9.045328 10.084773 10.431852 9.819775 8.784978 27 C 10.274654 11.251991 11.508849 10.852172 9.873012 28 C 10.517022 11.393828 11.480823 10.730036 9.831526 29 C 9.573854 10.386800 10.359669 9.538038 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879741 12.709081 12.735147 11.964337 11.117821 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372274 8.578446 9.258261 8.873678 7.743905 38 H 9.086718 10.193696 10.677934 10.154958 9.078636 39 H 11.153691 12.155195 12.472521 11.858490 10.868302 40 H 9.988839 10.704928 10.538364 9.652474 8.885885 41 H 7.582847 8.384250 8.311551 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410333 33 H 4.675926 5.288495 6.624136 7.230810 8.677650 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139843 9.260531 8.993827 10.036145 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106376 5.912725 7.107881 43 H 2.760519 3.459564 5.192572 5.362195 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546152 13.799264 14.025714 13.025314 11.694492 33 H 9.529416 10.882548 11.446187 10.754738 9.384777 34 H 9.029280 10.313596 10.695870 9.865574 8.517196 35 H 11.285597 12.318053 12.237831 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468604 9.579066 8.554565 7.265388 43 H 7.692848 8.944028 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866695 4.171588 0.000000 34 H 12.085420 5.297138 3.913834 0.000000 35 H 13.449732 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071227 10.193275 38 H 4.586665 12.542911 9.258118 8.942263 11.559273 39 H 2.679547 14.679781 11.596386 11.124712 13.283122 40 H 2.681472 13.369754 11.384297 10.380586 11.221600 41 H 4.602936 10.954584 8.963106 7.968241 9.091475 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342408 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492030 10.401413 8.889866 43 H 3.311283 6.023462 7.659297 9.766481 9.016683 41 42 43 41 H 0.000000 42 H 6.527394 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860367827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000058 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000499 -0.000000113 -0.000000270 2 9 -0.000000660 0.000001297 0.000000275 3 9 0.000000426 0.000000022 0.000000191 4 8 -0.000000666 0.000000063 -0.000000247 5 1 -0.000000686 0.000000350 -0.000000150 6 7 -0.000001000 -0.000000231 -0.000000493 7 7 -0.000000334 -0.000000234 -0.000000279 8 7 -0.000000520 -0.000000310 -0.000000318 9 7 0.000000248 -0.000000153 0.000000063 10 7 0.000001431 -0.000000444 0.000000450 11 6 -0.000000668 -0.000000146 -0.000000391 12 6 -0.000000862 -0.000000297 -0.000000514 13 6 -0.000000234 -0.000000358 -0.000000232 14 6 -0.000000263 -0.000000013 -0.000000084 15 6 -0.000000174 0.000000451 0.000000081 16 6 -0.000000502 0.000000684 0.000000052 17 6 -0.000000404 0.000000920 0.000000236 18 6 -0.000000007 0.000001016 0.000000410 19 6 0.000000331 0.000000629 0.000000483 20 6 0.000000141 0.000000421 0.000000218 21 6 0.000000008 -0.000000056 -0.000000008 22 6 -0.000000039 -0.000000034 -0.000000080 23 6 -0.000000282 -0.000000148 -0.000000165 24 6 0.000000099 -0.000000188 -0.000000022 25 6 0.000000411 -0.000000254 0.000000076 26 6 0.000000299 -0.000000312 -0.000000030 27 6 0.000000570 -0.000000369 0.000000086 28 6 0.000000937 -0.000000338 0.000000248 29 6 0.000001041 -0.000000277 0.000000328 30 6 0.000000781 -0.000000232 0.000000255 31 6 0.000001227 -0.000000412 0.000000338 32 1 -0.000000652 -0.000000141 -0.000000350 33 1 -0.000001055 -0.000000293 -0.000000593 34 1 -0.000000754 0.000000693 -0.000000020 35 1 0.000000017 0.000001254 0.000000539 36 1 0.000000315 -0.000000055 0.000000100 37 1 -0.000000431 -0.000000203 -0.000000274 38 1 0.000000008 -0.000000326 -0.000000146 39 1 0.000000471 -0.000000424 0.000000023 40 1 0.000001347 -0.000000275 0.000000470 41 1 0.000000868 -0.000000171 0.000000302 42 1 0.000000044 -0.000000427 -0.000000166 43 1 -0.000000328 -0.000000568 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 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= -7.28D-12 DEPred=-6.33D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.17990625D-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: 0.42673 0.57327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002363 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 3.38204 0.00000 0.00000 -0.00000 0.00000 3.38204 R2 3.20579 0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 0.00000 2.55536 R12 2.73927 0.00000 -0.00000 0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 -0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 -0.00000 0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 -0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 0.00000 2.25889 A8 1.96413 0.00000 -0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 -0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 -0.00000 0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 -0.00000 0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 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D95 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? 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=-7.669214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178106 5.331332 7.730133 2 9 0 -0.352823 7.444796 1.377609 3 9 0 2.907620 10.175719 4.807865 4 8 0 2.678588 5.922072 5.014924 5 1 0 1.729875 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657570 7 7 0 4.960971 8.133033 2.522917 8 7 0 4.759209 7.181683 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995532 11 6 0 5.252195 7.403798 1.456854 12 6 0 4.934365 5.954320 2.939270 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867209 7.325246 5.116054 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413925 3.174352 17 6 0 0.426770 8.133836 2.247575 18 6 0 0.414301 9.532609 2.229125 19 6 0 1.242977 10.213565 3.107057 20 6 0 2.014231 9.506327 3.991425 21 6 0 2.512153 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757069 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080255 6.424619 12.164964 27 6 0 0.738708 6.893830 13.426700 28 6 0 0.581024 8.273689 13.639510 29 6 0 0.770134 9.173890 12.576464 30 6 0 1.111124 8.694465 11.319398 31 6 0 0.228224 8.761945 14.939583 32 1 0 5.478912 7.860732 0.503271 33 1 0 4.821118 5.044701 3.509834 34 1 0 1.144095 6.332383 3.136365 35 1 0 -0.281971 10.036598 1.560097 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614400 4.611564 9.978873 38 1 0 1.200897 5.356512 12.025062 39 1 0 0.594923 6.199627 14.246741 40 1 0 0.648821 10.238584 12.741191 41 1 0 1.257417 9.383460 10.496442 42 1 0 4.635618 8.596728 4.966888 43 1 0 4.951813 6.938775 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693052 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379017 14.720968 11.618801 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381706 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718894 4.202480 2.886050 2.998011 23 C 1.696432 8.490218 6.637305 4.468328 4.398299 24 C 2.575641 8.621218 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929845 8.457950 7.343725 7.253724 27 C 6.079814 12.110971 9.474138 8.687085 8.590037 28 C 6.791823 12.325313 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126401 6.915314 7.063251 7.031745 31 C 8.218716 13.638168 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021200 35 H 8.140077 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705294 5.243160 5.129185 38 H 4.404768 10.960987 8.844523 7.186478 7.080602 39 H 6.762143 12.963921 10.500012 9.468112 9.353795 40 H 7.178476 11.744766 8.248865 9.080057 9.046617 41 H 4.991981 9.460677 5.975847 6.636865 6.639382 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884064 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132021 16 C 4.560271 3.911296 3.607674 5.631026 12.997691 17 C 5.287344 4.542554 4.603622 6.676112 13.794623 18 C 5.985901 4.766270 5.095838 6.925847 13.779603 19 C 5.956205 4.300385 4.657749 6.205514 12.996918 20 C 5.277267 3.567314 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058387 7.012673 1.343980 6.877137 25 C 10.320428 9.368626 8.378149 2.445863 5.401555 26 C 11.311260 10.533172 9.463176 3.728837 4.841880 27 C 12.632742 11.758215 10.733201 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596654 29 C 12.208328 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778779 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220855 35 H 6.818779 5.660301 6.103006 7.856585 14.463847 36 H 6.325783 4.810591 4.210312 2.560215 9.754405 37 H 9.195341 8.898964 7.664339 3.347441 7.724822 38 H 11.152605 10.589523 9.435355 4.086544 5.639627 39 H 13.423669 12.658929 11.586515 5.835936 3.498547 40 H 12.710134 11.288981 10.584226 4.868847 3.501103 41 H 10.255155 8.880145 8.145744 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184082 5.630653 4.760318 5.902262 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533754 10.009434 8.122222 7.327447 8.305875 27 C 12.802689 11.334567 9.360030 8.589732 9.505047 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700758 7.966990 8.645798 30 C 10.774232 9.610001 7.357418 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017276 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707943 6.866739 38 H 11.501800 9.841127 8.166750 7.374748 8.443106 39 H 13.664604 12.114034 10.239145 9.476274 10.435228 40 H 12.512526 11.523821 9.152574 8.458812 9.015589 41 H 10.079259 9.076883 6.726601 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326479 23 C 6.509809 7.708977 8.311272 7.857960 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924991 9.178725 8.497319 7.470783 26 C 9.045343 10.084794 10.431873 9.819790 8.784986 27 C 10.274669 11.252012 11.508869 10.852187 9.873020 28 C 10.517029 11.393838 11.480834 10.730045 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245318 9.114858 9.155387 8.352700 7.427915 31 C 11.879748 12.709092 12.735159 11.964347 11.117827 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372279 8.578452 9.258267 8.873682 7.743908 38 H 9.086741 10.193727 10.677963 10.154977 9.078646 39 H 11.153711 12.155223 12.472549 11.858509 10.868312 40 H 9.988832 10.704917 10.538355 9.652470 8.885885 41 H 7.582834 8.384232 8.311535 7.435879 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808137 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624131 7.230806 8.677645 34 H 3.900275 4.641932 6.315940 6.646484 8.020027 35 H 6.056508 7.139847 9.260539 8.993835 10.036156 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974081 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912721 7.107877 43 H 2.760519 3.459560 5.192565 5.362188 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546142 13.799256 14.025712 13.025320 11.694499 33 H 9.529402 10.882536 11.446182 10.754741 9.384781 34 H 9.029296 10.313611 10.695876 9.865571 8.517192 35 H 11.285622 12.318078 12.237844 11.100070 9.949171 36 H 6.272664 7.347523 7.338256 6.241003 4.938403 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316908 9.468590 9.579063 8.554573 7.265397 43 H 7.692826 8.944009 9.302257 8.487187 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085427 5.297138 3.913834 0.000000 35 H 13.449747 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458622 4.524223 5.861568 37 H 6.614815 10.736787 7.233195 7.071232 10.193283 38 H 4.586665 12.542895 9.258095 8.942287 11.559308 39 H 2.679547 14.679768 11.596368 11.124733 13.283156 40 H 2.681472 13.369766 11.384306 10.380577 11.221588 41 H 4.602936 10.954597 8.963118 7.968227 9.091456 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216488 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963913 2.478008 42 H 2.690881 7.080204 8.492004 10.401393 8.889883 43 H 3.311284 6.023456 7.659262 9.766453 9.016699 41 42 43 41 H 0.000000 42 H 6.527416 0.000000 43 H 6.649690 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859316751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000033 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1936 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2928 232. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000501 -0.000000094 -0.000000250 2 9 -0.000000662 0.000001290 0.000000271 3 9 0.000000482 0.000000079 0.000000247 4 8 -0.000000646 0.000000091 -0.000000245 5 1 -0.000000716 0.000000326 -0.000000164 6 7 -0.000000994 -0.000000201 -0.000000541 7 7 -0.000000357 -0.000000255 -0.000000240 8 7 -0.000000496 -0.000000273 -0.000000338 9 7 0.000000245 -0.000000123 0.000000036 10 7 0.000001443 -0.000000456 0.000000416 11 6 -0.000000664 -0.000000201 -0.000000374 12 6 -0.000000878 -0.000000261 -0.000000493 13 6 -0.000000250 -0.000000353 -0.000000269 14 6 -0.000000269 0.000000049 -0.000000127 15 6 -0.000000186 0.000000306 0.000000083 16 6 -0.000000457 0.000000697 0.000000103 17 6 -0.000000372 0.000001027 0.000000267 18 6 -0.000000019 0.000000979 0.000000427 19 6 0.000000214 0.000000687 0.000000351 20 6 0.000000143 0.000000331 0.000000217 21 6 0.000000017 -0.000000050 -0.000000019 22 6 -0.000000052 -0.000000088 -0.000000036 23 6 -0.000000270 -0.000000185 -0.000000203 24 6 0.000000125 -0.000000183 -0.000000031 25 6 0.000000400 -0.000000237 0.000000074 26 6 0.000000285 -0.000000320 -0.000000005 27 6 0.000000550 -0.000000370 0.000000082 28 6 0.000000940 -0.000000361 0.000000263 29 6 0.000001062 -0.000000274 0.000000335 30 6 0.000000796 -0.000000223 0.000000233 31 6 0.000001209 -0.000000395 0.000000377 32 1 -0.000000654 -0.000000141 -0.000000343 33 1 -0.000001052 -0.000000318 -0.000000586 34 1 -0.000000757 0.000000703 -0.000000027 35 1 0.000000049 0.000001243 0.000000568 36 1 0.000000311 -0.000000051 0.000000114 37 1 -0.000000434 -0.000000204 -0.000000276 38 1 -0.000000011 -0.000000331 -0.000000147 39 1 0.000000462 -0.000000423 0.000000018 40 1 0.000001358 -0.000000260 0.000000475 41 1 0.000000880 -0.000000171 0.000000309 42 1 0.000000046 -0.000000429 -0.000000163 43 1 -0.000000323 -0.000000577 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000010 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= -2.73D-11 DEPred=-7.67D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.36476132D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002187 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 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2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 -0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 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0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09445 -0.00000 0.00000 -0.00003 -0.00003 -3.09448 D80 0.04735 -0.00000 0.00000 -0.00003 -0.00003 0.04732 D81 0.05651 -0.00000 0.00000 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0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.793861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178118 5.331331 7.730136 2 9 0 -0.352828 7.444780 1.377618 3 9 0 2.907612 10.175719 4.807864 4 8 0 2.678599 5.922071 5.014925 5 1 0 1.729887 5.728158 4.974038 6 7 0 5.251787 6.053669 1.657565 7 7 0 4.960966 8.133042 2.522913 8 7 0 4.759210 7.181691 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158451 15.995528 11 6 0 5.252190 7.403807 1.456849 12 6 0 4.934370 5.954328 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171941 7.413916 3.174357 17 6 0 0.426764 8.133823 2.247581 18 6 0 0.414289 9.532596 2.229132 19 6 0 1.242963 10.213557 3.107060 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175593 7.115835 7.593917 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080216 6.424617 12.164955 27 6 0 0.738667 6.893829 13.426690 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770170 9.173894 12.576471 30 6 0 1.111161 8.694468 11.319405 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478902 7.860743 0.503265 33 1 0 4.821129 5.044709 3.509831 34 1 0 1.144100 6.332375 3.136371 35 1 0 -0.281988 10.036582 1.560105 36 1 0 2.512611 8.915722 6.589207 37 1 0 1.614414 4.611563 9.978876 38 1 0 1.200827 5.356507 12.025047 39 1 0 0.594852 6.199624 14.246725 40 1 0 0.648886 10.238590 12.741203 41 1 0 1.257484 9.383465 10.496456 42 1 0 4.635618 8.596736 4.966885 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844365 5.781459 5.693051 4.232077 4.848580 7 N 6.535213 5.479216 3.689145 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634525 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935470 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095162 4.931406 4.900137 25 C 4.010475 9.852685 7.098530 6.394726 6.340076 26 C 4.697689 10.929821 8.457951 7.343726 7.253717 27 C 6.079815 12.110948 9.474138 8.687085 8.590032 28 C 6.791824 12.325303 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449463 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638157 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705294 5.243160 5.129183 38 H 4.404769 10.960952 8.844527 7.186479 7.080590 39 H 6.762144 12.963889 10.500013 9.468113 9.353785 40 H 7.178477 11.744780 8.248859 9.080057 9.046624 41 H 4.991981 9.460698 5.975840 6.636866 6.639392 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794613 18 C 5.985901 4.766270 5.095838 6.925842 13.779592 19 C 5.956204 4.300385 4.657749 6.205511 12.996909 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791440 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368628 8.378152 2.445863 5.401555 26 C 11.311270 10.533182 9.463187 3.728838 4.841880 27 C 12.632752 11.758224 10.733211 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941671 10.131295 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590720 14.022348 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856579 14.463834 36 H 6.325782 4.810590 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152623 10.589540 9.435374 4.086546 5.639626 39 H 13.423683 12.658942 11.586530 5.835937 3.498547 40 H 12.710125 11.288969 10.584215 4.868846 3.501103 41 H 10.255144 8.880131 8.145730 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533764 10.009446 8.122235 7.327448 8.305867 27 C 12.802698 11.334578 9.360041 8.589733 9.505039 28 C 13.076455 11.782456 9.622239 8.875555 9.660744 29 C 12.118898 10.980978 8.700752 7.966989 8.645797 30 C 10.774226 9.609997 7.357412 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898179 6.542054 5.707944 6.866737 38 H 11.501817 9.841146 8.166771 7.374752 8.443096 39 H 13.664618 12.114050 10.239161 9.476276 10.435218 40 H 12.512516 11.523812 9.152562 8.458809 9.015591 41 H 10.079246 9.076871 6.726584 5.981322 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326478 23 C 6.509805 7.708971 8.311266 7.857956 6.714187 24 C 6.612394 7.703784 8.076876 7.457405 6.354253 25 C 7.921756 8.924983 9.178717 8.497313 7.470779 26 C 9.045329 10.084775 10.431854 9.819776 8.784979 27 C 10.274656 11.251993 11.508850 10.852174 9.873012 28 C 10.517023 11.393829 11.480824 10.730036 9.831527 29 C 9.573854 10.386801 10.359669 9.538038 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879741 12.709082 12.735148 11.964338 11.117822 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086720 10.193699 10.677936 10.154959 9.078637 39 H 11.153692 12.155197 12.472523 11.858491 10.868303 40 H 9.988839 10.704927 10.538363 9.652474 8.885885 41 H 7.582847 8.384249 8.311550 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288496 6.624136 7.230811 8.677650 34 H 3.900275 4.641930 6.315936 6.646479 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930414 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192572 5.362195 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546151 13.799264 14.025713 13.025315 11.694493 33 H 9.529415 10.882548 11.446187 10.754738 9.384778 34 H 9.029282 10.313597 10.695871 9.865574 8.517196 35 H 11.285599 12.318055 12.237832 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579065 8.554566 7.265388 43 H 7.692846 8.944027 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085421 5.297138 3.913834 0.000000 35 H 13.449734 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071228 10.193276 38 H 4.586665 12.542910 9.258116 8.942265 11.559276 39 H 2.679547 14.679780 11.596385 11.124714 13.283125 40 H 2.681472 13.369755 11.384298 10.380586 11.221599 41 H 4.602936 10.954584 8.963107 7.968241 9.091474 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492027 10.401411 8.889867 43 H 3.311284 6.023462 7.659294 9.766479 9.016684 41 42 43 41 H 0.000000 42 H 6.527395 0.000000 43 H 6.649669 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860166104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000031 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2913 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000498 -0.000000106 -0.000000278 2 9 -0.000000664 0.000001292 0.000000268 3 9 0.000000401 0.000000004 0.000000171 4 8 -0.000000664 0.000000060 -0.000000251 5 1 -0.000000689 0.000000349 -0.000000155 6 7 -0.000001001 -0.000000232 -0.000000491 7 7 -0.000000341 -0.000000217 -0.000000276 8 7 -0.000000506 -0.000000315 -0.000000338 9 7 0.000000242 -0.000000148 0.000000066 10 7 0.000001432 -0.000000443 0.000000449 11 6 -0.000000668 -0.000000157 -0.000000378 12 6 -0.000000869 -0.000000302 -0.000000508 13 6 -0.000000237 -0.000000343 -0.000000235 14 6 -0.000000270 -0.000000024 -0.000000079 15 6 -0.000000174 0.000000470 0.000000079 16 6 -0.000000496 0.000000671 0.000000061 17 6 -0.000000406 0.000000915 0.000000239 18 6 -0.000000011 0.000001022 0.000000407 19 6 0.000000336 0.000000628 0.000000494 20 6 0.000000176 0.000000435 0.000000236 21 6 0.000000011 -0.000000041 -0.000000007 22 6 -0.000000038 -0.000000051 -0.000000083 23 6 -0.000000278 -0.000000150 -0.000000167 24 6 0.000000113 -0.000000186 -0.000000015 25 6 0.000000405 -0.000000251 0.000000071 26 6 0.000000295 -0.000000308 -0.000000024 27 6 0.000000565 -0.000000368 0.000000082 28 6 0.000000940 -0.000000337 0.000000242 29 6 0.000001047 -0.000000280 0.000000334 30 6 0.000000780 -0.000000233 0.000000260 31 6 0.000001225 -0.000000415 0.000000332 32 1 -0.000000652 -0.000000140 -0.000000349 33 1 -0.000001054 -0.000000294 -0.000000595 34 1 -0.000000755 0.000000689 -0.000000024 35 1 0.000000015 0.000001258 0.000000536 36 1 0.000000314 -0.000000058 0.000000104 37 1 -0.000000434 -0.000000204 -0.000000276 38 1 0.000000003 -0.000000326 -0.000000144 39 1 0.000000470 -0.000000424 0.000000024 40 1 0.000001349 -0.000000275 0.000000471 41 1 0.000000870 -0.000000170 0.000000303 42 1 0.000000042 -0.000000426 -0.000000167 43 1 -0.000000328 -0.000000571 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000485 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 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= 3.50D-11 DEPred=-1.79D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.23660821D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003979 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00001 0.00001 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11588 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0.00006 0.05653 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.925738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807866 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053651 1.657574 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133846 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014237 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080286 6.424621 12.164971 27 6 0 0.738741 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770106 9.173887 12.576459 30 6 0 1.111094 8.694463 11.319393 31 6 0 0.228228 8.761942 14.939585 32 1 0 5.478919 7.860724 0.503276 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144091 6.332390 3.136360 35 1 0 -0.281956 10.036611 1.560089 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200955 5.356516 12.025074 39 1 0 0.594982 6.199629 14.246755 40 1 0 0.648769 10.238578 12.741181 41 1 0 1.257362 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157301 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706561 4.766964 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252149 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401539 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882778 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998011 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621225 6.095162 4.931405 4.900139 25 C 4.010474 9.852702 7.098532 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110990 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915318 7.063251 7.031741 31 C 8.218716 13.638177 10.574955 10.609808 10.524778 32 H 8.337907 5.911565 5.522703 5.652895 6.212156 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961016 8.844520 7.186478 7.080611 39 H 6.762142 12.963947 10.500011 9.468112 9.353802 40 H 7.178476 11.744755 8.248871 9.080057 9.046611 41 H 4.991981 9.460660 5.975853 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884059 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911296 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277267 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374659 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103005 7.856590 14.463859 36 H 6.325783 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152590 10.589508 9.435339 4.086543 5.639627 39 H 13.423657 12.658918 11.586502 5.835936 3.498547 40 H 12.710142 11.288991 10.584235 4.868849 3.501102 41 H 10.255164 8.880157 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334558 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166732 7.374745 8.443114 39 H 13.664594 12.114022 10.239131 9.476272 10.435236 40 H 12.512535 11.523829 9.152584 8.458815 9.015587 41 H 10.079269 9.076892 6.726614 5.981329 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708982 8.311277 7.857963 6.714191 24 C 6.612403 7.703796 8.076889 7.457414 6.354259 25 C 7.921767 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819801 8.784992 27 C 10.274681 11.252028 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114854 9.155384 8.352700 7.427915 31 C 11.879754 12.709100 12.735168 11.964354 11.117832 32 H 5.087663 5.351759 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086758 10.193750 10.677985 10.154991 9.078653 39 H 11.153726 12.155244 12.472570 11.858524 10.868320 40 H 9.988826 10.704909 10.538348 9.652467 8.885885 41 H 7.582824 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260545 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497037 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313622 10.695881 9.865568 8.517188 35 H 11.285641 12.318098 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938407 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554580 7.265404 43 H 7.692809 8.943994 9.302252 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449758 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193289 38 H 4.586665 12.542882 9.258078 8.942304 11.559335 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369775 11.384312 10.380570 11.221580 41 H 4.602936 10.954607 8.963127 7.968217 9.091441 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889895 43 H 3.311284 6.023451 7.659236 9.766433 9.016712 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649708 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858471453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000056 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000094 -0.000000251 2 9 -0.000000665 0.000001287 0.000000264 3 9 0.000000407 0.000000026 0.000000188 4 8 -0.000000641 0.000000088 -0.000000251 5 1 -0.000000720 0.000000326 -0.000000172 6 7 -0.000000996 -0.000000214 -0.000000542 7 7 -0.000000368 -0.000000220 -0.000000249 8 7 -0.000000472 -0.000000289 -0.000000353 9 7 0.000000233 -0.000000123 0.000000063 10 7 0.000001451 -0.000000460 0.000000407 11 6 -0.000000664 -0.000000216 -0.000000347 12 6 -0.000000892 -0.000000260 -0.000000497 13 6 -0.000000250 -0.000000330 -0.000000264 14 6 -0.000000281 0.000000017 -0.000000126 15 6 -0.000000193 0.000000352 0.000000075 16 6 -0.000000450 0.000000675 0.000000116 17 6 -0.000000377 0.000001013 0.000000269 18 6 -0.000000034 0.000000977 0.000000428 19 6 0.000000230 0.000000700 0.000000369 20 6 0.000000240 0.000000374 0.000000273 21 6 0.000000020 -0.000000016 0.000000000 22 6 -0.000000051 -0.000000117 -0.000000043 23 6 -0.000000272 -0.000000178 -0.000000209 24 6 0.000000143 -0.000000169 -0.000000029 25 6 0.000000398 -0.000000238 0.000000057 26 6 0.000000291 -0.000000307 -0.000000016 27 6 0.000000553 -0.000000414 0.000000067 28 6 0.000000951 -0.000000358 0.000000239 29 6 0.000001072 -0.000000258 0.000000309 30 6 0.000000792 -0.000000236 0.000000234 31 6 0.000001186 -0.000000375 0.000000436 32 1 -0.000000654 -0.000000142 -0.000000340 33 1 -0.000001049 -0.000000320 -0.000000591 34 1 -0.000000758 0.000000694 -0.000000034 35 1 0.000000047 0.000001253 0.000000558 36 1 0.000000308 -0.000000056 0.000000119 37 1 -0.000000433 -0.000000206 -0.000000282 38 1 -0.000000019 -0.000000328 -0.000000139 39 1 0.000000462 -0.000000425 0.000000027 40 1 0.000001356 -0.000000256 0.000000479 41 1 0.000000880 -0.000000170 0.000000313 42 1 0.000000045 -0.000000426 -0.000000166 43 1 -0.000000328 -0.000000581 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000486 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 0.000000011 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= -2.55D-11 DEPred=-5.93D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.79432286D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 -0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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-3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90981 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23279 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26739 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11130 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00004 -0.00004 -3.09446 D80 0.04738 -0.00000 0.00000 -0.00004 -0.00004 0.04734 D81 0.05653 -0.00000 0.00000 -0.00004 -0.00004 0.05650 D82 -3.08485 -0.00000 0.00000 -0.00004 -0.00004 -3.08489 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.250368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178110 5.331332 7.730134 2 9 0 -0.352825 7.444791 1.377612 3 9 0 2.907618 10.175719 4.807865 4 8 0 2.678592 5.922072 5.014924 5 1 0 1.729879 5.728162 4.974036 6 7 0 5.251785 6.053661 1.657569 7 7 0 4.960969 8.133036 2.522915 8 7 0 4.759209 7.181686 3.479121 9 7 0 1.858170 7.717755 8.755143 10 7 0 -0.058493 9.158448 15.995530 11 6 0 5.252193 7.403800 1.456852 12 6 0 4.934366 5.954322 2.939269 13 6 0 4.383982 7.547948 4.830522 14 6 0 2.867211 7.325247 5.116054 15 6 0 1.980875 8.110980 4.082105 16 6 0 1.171941 7.413922 3.174354 17 6 0 0.426768 8.133832 2.247577 18 6 0 0.414298 9.532605 2.229127 19 6 0 1.242973 10.213563 3.107058 20 6 0 2.014229 9.506326 3.991425 21 6 0 2.512154 7.838987 6.463633 22 6 0 2.175588 7.115836 7.593916 23 6 0 1.757072 5.490075 9.365802 24 6 0 1.630335 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080243 6.424618 12.164961 27 6 0 0.738696 6.893830 13.426697 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770145 9.173891 12.576466 30 6 0 1.111135 8.694466 11.319400 31 6 0 0.228222 8.761946 14.939582 32 1 0 5.478909 7.860734 0.503269 33 1 0 4.821121 5.044703 3.509834 34 1 0 1.144097 6.332381 3.136367 35 1 0 -0.281976 10.036593 1.560099 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614404 4.611564 9.978874 38 1 0 1.200876 5.356511 12.025058 39 1 0 0.594902 6.199626 14.246736 40 1 0 0.648840 10.238585 12.741194 41 1 0 1.257436 9.383462 10.496446 42 1 0 4.635618 8.596731 4.966887 43 1 0 4.951816 6.938778 5.537275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496525 4.603852 0.969190 0.000000 6 N 6.844362 5.781459 5.693052 4.232077 4.848580 7 N 6.535211 5.479216 3.689147 4.038281 4.715014 8 N 5.306317 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706554 4.766963 4.229280 4.274543 10 N 9.379018 14.720964 11.618800 11.770279 11.680688 11 C 7.286918 5.605728 4.940633 4.634524 5.252146 12 C 5.562145 5.710925 5.041781 3.065600 3.802652 13 C 4.264623 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528228 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381706 3.644191 5.091526 4.872275 19 C 6.788482 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886050 2.998011 23 C 1.696432 8.490216 6.637305 4.468328 4.398299 24 C 2.575641 8.621216 6.095162 4.931405 4.900138 25 C 4.010474 9.852691 7.098531 6.394726 6.340077 26 C 4.697688 10.929837 8.457950 7.343725 7.253722 27 C 6.079814 12.110964 9.474138 8.687085 8.590036 28 C 6.791823 12.325310 9.328917 9.182231 9.104395 29 C 6.343071 11.387062 8.119336 8.449462 8.401850 30 C 5.033084 10.126402 6.915313 7.063251 7.031746 31 C 8.218717 13.638165 10.574952 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652895 6.212153 33 H 4.987845 6.089048 5.627940 2.761432 3.488091 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140076 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267086 7.705295 5.243160 5.129184 38 H 4.404769 10.960977 8.844524 7.186479 7.080599 39 H 6.762143 12.963911 10.500013 9.468112 9.353792 40 H 7.178476 11.744770 8.248863 9.080057 9.046619 41 H 4.991981 9.460683 5.975845 6.636865 6.639385 42 H 4.933327 6.252553 2.346162 3.314522 4.083144 43 H 3.884065 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601791 14.413807 13.556487 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811540 14.340886 13 C 3.612977 2.449549 1.449561 4.670248 12.123807 14 C 4.389104 3.429390 2.505956 3.796735 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132020 16 C 4.560271 3.911296 3.607674 5.631025 12.997688 17 C 5.287344 4.542554 4.603622 6.676111 13.794620 18 C 5.985901 4.766270 5.095838 6.925846 13.779600 19 C 5.956205 4.300385 4.657749 6.205513 12.996915 20 C 5.277267 3.567314 3.633363 5.090811 12.186703 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004705 6.821099 2.312073 7.791440 24 C 8.896546 8.058387 7.012674 1.343980 6.877137 25 C 10.320429 9.368627 8.378150 2.445863 5.401555 26 C 11.311262 10.533175 9.463179 3.728837 4.841880 27 C 12.632745 11.758218 10.733204 4.873961 3.516092 28 C 13.050342 11.949157 11.040072 5.079094 2.596654 29 C 12.208327 10.941676 10.131298 4.231624 3.518079 30 C 10.838349 9.618450 8.778777 2.843843 4.842468 31 C 14.456239 13.302933 12.424541 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022344 34 H 4.374658 4.264645 3.729322 5.830936 13.220853 35 H 6.818779 5.660302 6.103006 7.856583 14.463843 36 H 6.325783 4.810592 4.210312 2.560215 9.754404 37 H 9.195341 8.898965 7.664340 3.347441 7.724823 38 H 11.152610 10.589528 9.435361 4.086545 5.639627 39 H 13.423673 12.658933 11.586519 5.835936 3.498547 40 H 12.710131 11.288978 10.584223 4.868847 3.501103 41 H 10.255152 8.880141 8.145740 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531239 11.806999 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808566 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655276 23 C 8.856054 7.184083 5.630654 4.760318 5.902261 24 C 9.063242 7.617460 5.678457 4.816679 5.815363 25 C 10.428734 9.044106 6.999571 6.188548 7.093474 26 C 11.533757 10.009437 8.122226 7.327447 8.305872 27 C 12.802692 11.334570 9.360033 8.589732 9.505044 28 C 13.076454 11.782453 9.622237 8.875556 9.660747 29 C 12.118902 10.980980 8.700756 7.966990 8.645798 30 C 10.774230 9.609999 7.357416 6.590909 7.312684 31 C 14.452295 13.192348 10.997146 10.272783 11.017275 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677548 7.898176 6.542052 5.707943 6.866738 38 H 11.501805 9.841132 8.166756 7.374749 8.443103 39 H 13.664608 12.114039 10.239150 9.476274 10.435225 40 H 12.512523 11.523818 9.152571 8.458811 9.015589 41 H 10.079256 9.076879 6.726596 5.981325 6.579236 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541883 5.716471 6.141977 5.531508 4.326479 23 C 6.509808 7.708975 8.311271 7.857959 6.714188 24 C 6.612398 7.703788 8.076881 7.457409 6.354255 25 C 7.921760 8.924988 9.178723 8.497317 7.470782 26 C 9.045339 10.084788 10.431868 9.819786 8.784984 27 C 10.274665 11.252006 11.508864 10.852183 9.873018 28 C 10.517027 11.393835 11.480831 10.730042 9.831530 29 C 9.573852 10.386799 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155388 8.352700 7.427915 31 C 11.879746 12.709089 12.735156 11.964344 11.117826 32 H 5.087662 5.351759 5.605714 5.500788 5.184517 33 H 4.363744 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372278 8.578450 9.258265 8.873681 7.743907 38 H 9.086734 10.193718 10.677955 10.154972 9.078643 39 H 11.153705 12.155215 12.472541 11.858504 10.868310 40 H 9.988834 10.704920 10.538357 9.652471 8.885885 41 H 7.582838 8.384237 8.311539 7.435881 6.550048 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482925 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494866 5.571056 4.985267 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857740 9.900333 10.063747 11.410331 33 H 4.675926 5.288494 6.624131 7.230807 8.677646 34 H 3.900275 4.641931 6.315939 6.646482 8.020025 35 H 6.056508 7.139846 9.260537 8.993833 10.036153 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106373 5.912722 7.107879 43 H 2.760519 3.459561 5.192567 5.362190 6.677261 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546145 13.799258 14.025713 13.025319 11.694497 33 H 9.529405 10.882539 11.446183 10.754739 9.384780 34 H 9.029291 10.313607 10.695874 9.865571 8.517193 35 H 11.285615 12.318071 12.237840 11.100070 9.949172 36 H 6.272664 7.347523 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316913 9.468594 9.579064 8.554571 7.265395 43 H 7.692832 8.944014 9.302259 8.487186 7.160045 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866692 4.171588 0.000000 34 H 12.085425 5.297137 3.913834 0.000000 35 H 13.449743 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852049 5.458622 4.524223 5.861568 37 H 6.614816 10.736787 7.233196 7.071231 10.193281 38 H 4.586665 12.542899 9.258101 8.942280 11.559299 39 H 2.679547 14.679772 11.596372 11.124727 13.283147 40 H 2.681472 13.369763 11.384303 10.380579 11.221591 41 H 4.602936 10.954593 8.963114 7.968231 9.091461 42 H 10.904452 4.601817 3.843737 4.546296 6.153221 43 H 10.678935 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130467 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492011 10.401399 8.889879 43 H 3.311284 6.023458 7.659272 9.766461 9.016695 41 42 43 41 H 0.000000 42 H 6.527410 0.000000 43 H 6.649684 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859568693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3280 1810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2519 1721. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000502 -0.000000105 -0.000000253 2 9 -0.000000659 0.000001296 0.000000276 3 9 0.000000476 0.000000067 0.000000237 4 8 -0.000000654 0.000000084 -0.000000243 5 1 -0.000000705 0.000000335 -0.000000157 6 7 -0.000000997 -0.000000208 -0.000000520 7 7 -0.000000344 -0.000000250 -0.000000258 8 7 -0.000000510 -0.000000287 -0.000000323 9 7 0.000000249 -0.000000136 0.000000047 10 7 0.000001439 -0.000000453 0.000000426 11 6 -0.000000666 -0.000000177 -0.000000386 12 6 -0.000000869 -0.000000276 -0.000000503 13 6 -0.000000245 -0.000000364 -0.000000255 14 6 -0.000000262 0.000000030 -0.000000118 15 6 -0.000000181 0.000000349 0.000000082 16 6 -0.000000479 0.000000701 0.000000079 17 6 -0.000000383 0.000000992 0.000000256 18 6 -0.000000008 0.000000990 0.000000420 19 6 0.000000252 0.000000658 0.000000394 20 6 0.000000124 0.000000361 0.000000209 21 6 0.000000012 -0.000000059 -0.000000015 22 6 -0.000000047 -0.000000059 -0.000000056 23 6 -0.000000276 -0.000000169 -0.000000187 24 6 0.000000111 -0.000000188 -0.000000033 25 6 0.000000405 -0.000000246 0.000000083 26 6 0.000000293 -0.000000310 -0.000000018 27 6 0.000000562 -0.000000367 0.000000088 28 6 0.000000941 -0.000000359 0.000000246 29 6 0.000001048 -0.000000274 0.000000333 30 6 0.000000788 -0.000000230 0.000000243 31 6 0.000001217 -0.000000399 0.000000367 32 1 -0.000000653 -0.000000140 -0.000000346 33 1 -0.000001054 -0.000000310 -0.000000587 34 1 -0.000000755 0.000000702 -0.000000022 35 1 0.000000038 0.000001245 0.000000559 36 1 0.000000313 -0.000000049 0.000000107 37 1 -0.000000432 -0.000000203 -0.000000275 38 1 0.000000000 -0.000000330 -0.000000147 39 1 0.000000468 -0.000000420 0.000000020 40 1 0.000001351 -0.000000267 0.000000474 41 1 0.000000872 -0.000000170 0.000000306 42 1 0.000000046 -0.000000427 -0.000000164 43 1 -0.000000325 -0.000000572 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 0.000000008 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= -2.73D-12 DEPred=-2.25D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.38146478D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00004 0.00004 0.05653 D82 -3.08489 0.00000 0.00000 0.00004 0.00004 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.219367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178095 5.331333 7.730131 2 9 0 -0.352818 7.444810 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053651 1.657574 7 7 0 4.960975 8.133026 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934360 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133846 2.247569 18 6 0 0.414312 9.532619 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080286 6.424621 12.164971 27 6 0 0.738741 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770105 9.173887 12.576459 30 6 0 1.111094 8.694463 11.319392 31 6 0 0.228228 8.761942 14.939585 32 1 0 5.478919 7.860723 0.503275 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978871 38 1 0 1.200955 5.356516 12.025074 39 1 0 0.594982 6.199629 14.246755 40 1 0 0.648769 10.238578 12.741181 41 1 0 1.257362 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940635 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065600 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381705 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202480 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110990 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387058 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063250 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961016 8.844520 7.186478 7.080612 39 H 6.762142 12.963947 10.500011 9.468112 9.353802 40 H 7.178476 11.744755 8.248870 9.080057 9.046611 41 H 4.991981 9.460660 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779613 19 C 5.956205 4.300385 4.657749 6.205518 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533163 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838355 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302932 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325784 4.810592 4.210313 2.560215 9.754406 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152590 10.589508 9.435339 4.086543 5.639627 39 H 13.423657 12.658918 11.586502 5.835936 3.498547 40 H 12.710141 11.288991 10.584235 4.868849 3.501103 41 H 10.255164 8.880157 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856051 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533746 10.009425 8.122212 7.327445 8.305881 27 C 12.802682 11.334558 9.360020 8.589731 9.505053 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700763 7.966992 8.645798 30 C 10.774236 9.610005 7.357424 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166732 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435236 40 H 12.512535 11.523829 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726614 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819801 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573850 10.386796 10.359667 9.538039 8.681084 30 C 8.245315 9.114854 9.155384 8.352699 7.427915 31 C 11.879754 12.709099 12.735168 11.964354 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086758 10.193750 10.677985 10.154991 9.078653 39 H 11.153726 12.155244 12.472570 11.858524 10.868320 40 H 9.988826 10.704909 10.538348 9.652467 8.885885 41 H 7.582824 8.384219 8.311522 7.435871 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067309 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107874 43 H 2.760518 3.459558 5.192560 5.362183 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529391 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313622 10.695881 9.865568 8.517188 35 H 11.285641 12.318097 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554580 7.265404 43 H 7.692809 8.943994 9.302252 8.487193 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085432 5.297137 3.913835 0.000000 35 H 13.449757 6.248122 7.400137 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233191 7.071236 10.193288 38 H 4.586666 12.542882 9.258078 8.942304 11.559335 39 H 2.679547 14.679758 11.596354 11.124748 13.283182 40 H 2.681472 13.369775 11.384312 10.380570 11.221579 41 H 4.602936 10.954607 8.963127 7.968216 9.091441 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491984 10.401378 8.889895 43 H 3.311284 6.023452 7.659236 9.766433 9.016712 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649708 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858455471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2884. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1271. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000086 -0.000000257 2 9 -0.000000668 0.000001283 0.000000262 3 9 0.000000441 0.000000051 0.000000214 4 8 -0.000000644 0.000000086 -0.000000251 5 1 -0.000000716 0.000000328 -0.000000169 6 7 -0.000000996 -0.000000206 -0.000000539 7 7 -0.000000366 -0.000000232 -0.000000239 8 7 -0.000000478 -0.000000282 -0.000000359 9 7 0.000000239 -0.000000117 0.000000044 10 7 0.000001445 -0.000000454 0.000000420 11 6 -0.000000664 -0.000000212 -0.000000358 12 6 -0.000000890 -0.000000266 -0.000000487 13 6 -0.000000251 -0.000000337 -0.000000271 14 6 -0.000000279 0.000000031 -0.000000119 15 6 -0.000000186 0.000000335 0.000000082 16 6 -0.000000454 0.000000680 0.000000110 17 6 -0.000000375 0.000001017 0.000000270 18 6 -0.000000027 0.000000981 0.000000422 19 6 0.000000227 0.000000696 0.000000369 20 6 0.000000199 0.000000355 0.000000249 21 6 0.000000019 -0.000000027 -0.000000012 22 6 -0.000000050 -0.000000112 -0.000000043 23 6 -0.000000267 -0.000000183 -0.000000205 24 6 0.000000139 -0.000000180 -0.000000024 25 6 0.000000396 -0.000000236 0.000000066 26 6 0.000000284 -0.000000314 -0.000000003 27 6 0.000000546 -0.000000375 0.000000078 28 6 0.000000944 -0.000000356 0.000000260 29 6 0.000001069 -0.000000276 0.000000339 30 6 0.000000794 -0.000000225 0.000000239 31 6 0.000001208 -0.000000400 0.000000368 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000317 -0.000000591 34 1 -0.000000758 0.000000697 -0.000000032 35 1 0.000000045 0.000001250 0.000000562 36 1 0.000000310 -0.000000056 0.000000119 37 1 -0.000000436 -0.000000207 -0.000000278 38 1 -0.000000016 -0.000000331 -0.000000144 39 1 0.000000462 -0.000000424 0.000000019 40 1 0.000001359 -0.000000262 0.000000475 41 1 0.000000882 -0.000000170 0.000000310 42 1 0.000000045 -0.000000427 -0.000000165 43 1 -0.000000325 -0.000000580 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000486 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 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 DE= -1.82D-12 DEPred=-2.22D-12 R= 8.20D-01 Trust test= 8.20D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.62588897D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003453 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 -0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 0.00000 0.00000 -0.95237 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 -0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 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0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00005 -0.00005 -3.09447 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04733 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00005 -0.00005 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.432953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181689 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995528 11 6 0 5.252191 7.403804 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547951 4.830521 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171941 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414292 9.532599 2.229130 19 6 0 1.242967 10.213559 3.107060 20 6 0 2.014225 9.506324 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080226 6.424617 12.164957 27 6 0 0.738677 6.893829 13.426693 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770161 9.173893 12.576469 30 6 0 1.111152 8.694467 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478904 7.860739 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144099 6.332377 3.136369 35 1 0 -0.281984 10.036586 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200844 5.356508 12.025051 39 1 0 0.594869 6.199625 14.246728 40 1 0 0.648870 10.238588 12.741200 41 1 0 1.257467 9.383463 10.496452 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381705 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929826 8.457951 7.343725 7.253719 27 C 6.079815 12.110953 9.474138 8.687085 8.590033 28 C 6.791824 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126405 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337910 5.911565 5.522701 5.652895 6.212153 33 H 4.987847 6.089048 5.627940 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705295 5.243160 5.129183 38 H 4.404769 10.960960 8.844526 7.186479 7.080593 39 H 6.762144 12.963896 10.500013 9.468113 9.353788 40 H 7.178477 11.744776 8.248860 9.080057 9.046623 41 H 4.991981 9.460692 5.975842 6.636865 6.639390 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657750 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090809 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632749 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778775 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264645 3.729322 5.830934 13.220851 35 H 6.818779 5.660302 6.103007 7.856580 14.463837 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639627 39 H 13.423680 12.658939 11.586526 5.835937 3.498547 40 H 12.710127 11.288972 10.584218 4.868846 3.501103 41 H 10.255146 8.880135 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404426 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063243 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533762 10.009443 8.122232 7.327448 8.305869 27 C 12.802696 11.334575 9.360038 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645797 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218595 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841141 8.166766 7.374751 8.443099 39 H 13.664614 12.114046 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458810 9.015590 41 H 10.079250 9.076874 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457407 6.354254 25 C 7.921757 8.924985 9.178719 8.497314 7.470780 26 C 9.045332 10.084779 10.431859 9.819780 8.784980 27 C 10.274659 11.251997 11.508855 10.852177 9.873014 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359668 9.538038 8.681081 30 C 8.245320 9.114861 9.155389 8.352701 7.427914 31 C 11.879743 12.709084 12.735151 11.964340 11.117823 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578447 9.258262 8.873679 7.743906 38 H 9.086725 10.193705 10.677943 10.154963 9.078639 39 H 11.153697 12.155203 12.472529 11.858496 10.868305 40 H 9.988837 10.704925 10.538361 9.652473 8.885885 41 H 7.582843 8.384244 8.311546 7.435885 6.550049 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529411 10.882545 11.446185 10.754738 9.384779 34 H 9.029285 10.313600 10.695872 9.865573 8.517195 35 H 11.285604 12.318060 12.237834 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468600 9.579065 8.554568 7.265391 43 H 7.692841 8.944023 9.302261 8.487183 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297137 3.913834 0.000000 35 H 13.449737 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542906 9.258111 8.942270 11.559283 39 H 2.679547 14.679777 11.596380 11.124718 13.283132 40 H 2.681472 13.369758 11.384300 10.380583 11.221596 41 H 4.602936 10.954588 8.963110 7.968237 9.091469 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492022 10.401407 8.889871 43 H 3.311283 6.023461 7.659287 9.766473 9.016688 41 42 43 41 H 0.000000 42 H 6.527400 0.000000 43 H 6.649674 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859980400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000048 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3018 859. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000112 -0.000000267 2 9 -0.000000660 0.000001296 0.000000275 3 9 0.000000440 0.000000034 0.000000204 4 8 -0.000000661 0.000000069 -0.000000246 5 1 -0.000000693 0.000000345 -0.000000153 6 7 -0.000000998 -0.000000223 -0.000000503 7 7 -0.000000338 -0.000000238 -0.000000272 8 7 -0.000000516 -0.000000302 -0.000000321 9 7 0.000000246 -0.000000149 0.000000062 10 7 0.000001435 -0.000000449 0.000000437 11 6 -0.000000667 -0.000000159 -0.000000389 12 6 -0.000000865 -0.000000291 -0.000000511 13 6 -0.000000238 -0.000000357 -0.000000238 14 6 -0.000000262 -0.000000003 -0.000000095 15 6 -0.000000176 0.000000425 0.000000083 16 6 -0.000000494 0.000000687 0.000000060 17 6 -0.000000398 0.000000941 0.000000242 18 6 -0.000000007 0.000001013 0.000000414 19 6 0.000000309 0.000000630 0.000000460 20 6 0.000000133 0.000000406 0.000000211 21 6 0.000000010 -0.000000056 -0.000000012 22 6 -0.000000042 -0.000000043 -0.000000070 23 6 -0.000000280 -0.000000153 -0.000000169 24 6 0.000000105 -0.000000188 -0.000000026 25 6 0.000000408 -0.000000251 0.000000078 26 6 0.000000297 -0.000000310 -0.000000031 27 6 0.000000568 -0.000000381 0.000000083 28 6 0.000000941 -0.000000349 0.000000237 29 6 0.000001046 -0.000000268 0.000000320 30 6 0.000000785 -0.000000237 0.000000249 31 6 0.000001217 -0.000000399 0.000000373 32 1 -0.000000652 -0.000000141 -0.000000348 33 1 -0.000001055 -0.000000298 -0.000000591 34 1 -0.000000754 0.000000695 -0.000000021 35 1 0.000000023 0.000001252 0.000000545 36 1 0.000000314 -0.000000052 0.000000102 37 1 -0.000000432 -0.000000202 -0.000000276 38 1 0.000000005 -0.000000326 -0.000000145 39 1 0.000000469 -0.000000423 0.000000026 40 1 0.000001348 -0.000000271 0.000000474 41 1 0.000000870 -0.000000170 0.000000305 42 1 0.000000044 -0.000000427 -0.000000165 43 1 -0.000000326 -0.000000569 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 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= 1.41D-11 DEPred=-4.43D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.04990413D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004152 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 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0.00007 0.05655 D82 -3.08491 0.00000 0.00000 0.00006 0.00006 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.426571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178091 5.331333 7.730131 2 9 0 -0.352817 7.444815 1.377598 3 9 0 2.907629 10.175719 4.807867 4 8 0 2.678576 5.922073 5.014921 5 1 0 1.729861 5.728169 4.974032 6 7 0 5.251783 6.053648 1.657576 7 7 0 4.960976 8.133024 2.522922 8 7 0 4.759207 7.181674 3.479127 9 7 0 1.858164 7.717756 8.755143 10 7 0 -0.058481 9.158442 15.995536 11 6 0 5.252200 7.403787 1.456860 12 6 0 4.934359 5.954310 2.939274 13 6 0 4.383977 7.547938 4.830526 14 6 0 2.867203 7.325246 5.116053 15 6 0 1.980876 8.110986 4.082102 16 6 0 1.171941 7.413934 3.174346 17 6 0 0.426777 8.133850 2.247567 18 6 0 0.414316 9.532623 2.229118 19 6 0 1.242991 10.213574 3.107053 20 6 0 2.014239 9.506331 3.991423 21 6 0 2.512146 7.838987 6.463632 22 6 0 2.175577 7.115837 7.593915 23 6 0 1.757058 5.490076 9.365799 24 6 0 1.630329 6.838447 9.745692 25 6 0 1.269882 7.315619 11.094899 26 6 0 1.080299 6.424621 12.164974 27 6 0 0.738754 6.893831 13.426712 28 6 0 0.581028 8.273687 13.639512 29 6 0 0.770094 9.173885 12.576457 30 6 0 1.111082 8.694462 11.319390 31 6 0 0.228230 8.761941 14.939587 32 1 0 5.478922 7.860720 0.503277 33 1 0 4.821105 5.044691 3.509838 34 1 0 1.144090 6.332393 3.136358 35 1 0 -0.281951 10.036616 1.560087 36 1 0 2.512606 8.915724 6.589206 37 1 0 1.614385 4.611566 9.978871 38 1 0 1.200977 5.356518 12.025079 39 1 0 0.595005 6.199630 14.246760 40 1 0 0.648749 10.238576 12.741177 41 1 0 1.257341 9.383456 10.496426 42 1 0 4.635619 8.596719 4.966893 43 1 0 4.951804 6.938764 5.537281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157302 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844358 5.781459 5.693054 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715016 8 N 5.306313 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706562 4.766964 4.229280 4.274543 10 N 9.379017 14.720981 11.618804 11.770279 11.680690 11 C 7.286915 5.605728 4.940635 4.634525 5.252149 12 C 5.562141 5.710925 5.041782 3.065601 3.802654 13 C 4.264619 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590586 3.633765 2.376705 2.479572 2.556632 16 C 5.109280 2.356723 3.648076 2.807724 2.528230 17 C 6.401540 1.356238 4.108405 4.197714 3.862505 18 C 7.143030 2.381705 3.644191 5.091526 4.872277 19 C 6.788486 3.633682 2.380172 4.910993 4.882778 20 C 5.606728 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718898 4.202480 2.886050 2.998012 23 C 1.696432 8.490226 6.637304 4.468328 4.398301 24 C 2.575641 8.621227 6.095162 4.931405 4.900140 25 C 4.010474 9.852704 7.098532 6.394725 6.340078 26 C 4.697687 10.929872 8.457948 7.343725 7.253732 27 C 6.079813 12.110997 9.474138 8.687085 8.590044 28 C 6.791822 12.325325 9.328920 9.182231 9.104396 29 C 6.343071 11.387057 8.119342 8.449462 8.401845 30 C 5.033084 10.126394 6.915319 7.063250 7.031739 31 C 8.218716 13.638181 10.574955 10.609808 10.524778 32 H 8.337907 5.911564 5.522704 5.652895 6.212156 33 H 4.987841 6.089048 5.627941 2.761432 3.488093 34 H 4.813940 2.563484 4.546995 2.460083 2.021202 35 H 8.140082 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658139 37 H 2.427481 9.267096 7.705294 5.243160 5.129186 38 H 4.404767 10.961027 8.844519 7.186478 7.080615 39 H 6.762142 12.963957 10.500010 9.468113 9.353805 40 H 7.178476 11.744751 8.248873 9.080057 9.046609 41 H 4.991981 9.460653 5.975855 6.636865 6.639370 42 H 4.933323 6.252552 2.346163 3.314522 4.083144 43 H 3.884058 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044814 0.000000 10 N 15.601787 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811537 14.340882 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414176 15 C 4.561775 3.363409 2.991039 4.691162 12.132027 16 C 4.560272 3.911295 3.607674 5.631030 12.997699 17 C 5.287345 4.542553 4.603621 6.676118 13.794634 18 C 5.985901 4.766269 5.095837 6.925853 13.779616 19 C 5.956205 4.300385 4.657749 6.205519 12.996928 20 C 5.277268 3.567314 3.633363 5.090814 12.186712 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859110 1.345923 8.930314 23 C 8.482183 8.004701 6.821094 2.312073 7.791438 24 C 8.896542 8.058384 7.012669 1.343980 6.877137 25 C 10.320425 9.368624 8.378145 2.445864 5.401555 26 C 11.311248 10.533160 9.463162 3.728836 4.841880 27 C 12.632731 11.758205 10.733189 4.873960 3.516092 28 C 13.050338 11.949155 11.040068 5.079094 2.596655 29 C 12.208333 10.941684 10.131305 4.231625 3.518079 30 C 10.838356 9.618459 8.778786 2.843845 4.842468 31 C 14.456235 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503242 33 H 2.152755 3.245206 2.138100 6.590714 14.022338 34 H 4.374659 4.264645 3.729321 5.830941 13.220862 35 H 6.818779 5.660301 6.103005 7.856591 14.463863 36 H 6.325784 4.810592 4.210313 2.560215 9.754407 37 H 9.195337 8.898961 7.664336 3.347441 7.724819 38 H 11.152585 10.589503 9.435333 4.086542 5.639627 39 H 13.423653 12.658914 11.586497 5.835935 3.498547 40 H 12.710144 11.288995 10.584238 4.868849 3.501103 41 H 10.255168 8.880161 8.145760 2.483468 5.658819 42 H 4.218821 2.508757 2.056958 4.778877 11.999212 43 H 3.990680 3.242329 2.081369 4.531233 11.806991 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300146 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618344 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856050 7.184078 5.630649 4.760317 5.902264 24 C 9.063239 7.617456 5.678452 4.816679 5.815368 25 C 10.428731 9.044101 6.999566 6.188548 7.093479 26 C 11.533743 10.009421 8.122208 7.327445 8.305883 27 C 12.802679 11.334555 9.360017 8.589730 9.505055 28 C 13.076452 11.782448 9.622233 8.875556 9.660753 29 C 12.118910 10.980986 8.700764 7.966993 8.645798 30 C 10.774238 9.610006 7.357426 6.590911 7.312683 31 C 14.452293 13.192344 10.997142 10.272784 11.017282 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677545 7.898171 6.542047 5.707943 6.866742 38 H 11.501781 9.841105 8.166726 7.374744 8.443117 39 H 13.664590 12.114017 10.239126 9.476271 10.435239 40 H 12.512538 11.523831 9.152588 8.458816 9.015586 41 H 10.079273 9.076896 6.726619 5.981330 6.579228 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577181 4.712846 5.020000 4.303027 3.023205 22 C 4.541886 5.716475 6.141981 5.531511 4.326481 23 C 6.509815 7.708983 8.311279 7.857965 6.714192 24 C 6.612405 7.703797 8.076890 7.457416 6.354259 25 C 7.921768 8.924999 9.178734 8.497326 7.470787 26 C 9.045359 10.084816 10.431895 9.819805 8.784994 27 C 10.274685 11.252034 11.508891 10.852203 9.873029 28 C 10.517036 11.393848 11.480845 10.730054 9.831538 29 C 9.573850 10.386796 10.359667 9.538040 8.681085 30 C 8.245314 9.114853 9.155383 8.352699 7.427916 31 C 11.879756 12.709103 12.735171 11.964357 11.117834 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418845 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372285 8.578459 9.258274 8.873687 7.743910 38 H 9.086764 10.193758 10.677993 10.154997 9.078655 39 H 11.153732 12.155252 12.472578 11.858529 10.868323 40 H 9.988823 10.704906 10.538345 9.652466 8.885885 41 H 7.582820 8.384214 8.311518 7.435869 6.550043 42 H 4.075447 5.032230 5.117688 4.193226 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406585 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046149 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415708 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494870 5.571057 4.985266 3.769285 2.428571 30 C 5.125740 4.183823 3.808135 2.488159 1.405995 31 C 8.826660 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900329 10.063744 11.410329 33 H 4.675926 5.288492 6.624125 7.230801 8.677640 34 H 3.900276 4.641935 6.315945 6.646489 8.020033 35 H 6.056509 7.139851 9.260547 8.993844 10.036167 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945523 38 H 6.229889 4.866238 2.720080 2.752465 2.169807 39 H 8.181687 6.899131 5.067308 4.662574 3.411029 40 H 6.974084 6.211040 5.930412 4.636519 3.411703 41 H 4.497038 3.796028 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106368 5.912716 7.107873 43 H 2.760518 3.459557 5.192558 5.362181 6.677252 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546132 13.799247 14.025711 13.025327 11.694505 33 H 9.529387 10.882522 11.446177 10.754744 9.384786 34 H 9.029312 10.313626 10.695882 9.865567 8.517187 35 H 11.285648 12.318105 12.237858 11.100068 9.949166 36 H 6.272662 7.347522 7.338257 6.241008 4.938408 37 H 2.889890 4.226473 5.280081 5.317428 4.326702 38 H 1.083965 2.131093 3.391255 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316892 9.468575 9.579059 8.554582 7.265407 43 H 7.692803 8.943989 9.302250 8.487195 7.160057 31 32 33 34 35 31 C 0.000000 32 H 15.387949 0.000000 33 H 12.866686 4.171588 0.000000 34 H 12.085433 5.297138 3.913835 0.000000 35 H 13.449762 6.248122 7.400137 4.270772 0.000000 36 H 8.658573 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736784 7.233190 7.071237 10.193291 38 H 4.586666 12.542877 9.258072 8.942311 11.559345 39 H 2.679547 14.679754 11.596349 11.124754 13.283192 40 H 2.681472 13.369778 11.384315 10.380567 11.221576 41 H 4.602936 10.954611 8.963130 7.968212 9.091435 42 H 10.904448 4.601817 3.843737 4.546295 6.153221 43 H 10.678927 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628502 2.216490 0.000000 39 H 8.348203 4.666472 2.452327 0.000000 40 H 6.562824 6.342400 4.965103 4.310772 0.000000 41 H 4.130477 4.813136 4.307689 4.963914 2.478008 42 H 2.690882 7.080200 8.491977 10.401372 8.889900 43 H 3.311284 6.023450 7.659226 9.766425 9.016716 41 42 43 41 H 0.000000 42 H 6.527439 0.000000 43 H 6.649715 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858084862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000058 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000082 -0.000000245 2 9 -0.000000667 0.000001282 0.000000262 3 9 0.000000458 0.000000069 0.000000232 4 8 -0.000000636 0.000000100 -0.000000249 5 1 -0.000000729 0.000000318 -0.000000175 6 7 -0.000000993 -0.000000195 -0.000000558 7 7 -0.000000374 -0.000000237 -0.000000228 8 7 -0.000000470 -0.000000269 -0.000000361 9 7 0.000000238 -0.000000107 0.000000035 10 7 0.000001449 -0.000000459 0.000000408 11 6 -0.000000662 -0.000000234 -0.000000350 12 6 -0.000000895 -0.000000250 -0.000000485 13 6 -0.000000257 -0.000000335 -0.000000280 14 6 -0.000000281 0.000000053 -0.000000138 15 6 -0.000000192 0.000000282 0.000000080 16 6 -0.000000435 0.000000687 0.000000132 17 6 -0.000000363 0.000001057 0.000000282 18 6 -0.000000033 0.000000964 0.000000430 19 6 0.000000182 0.000000722 0.000000317 20 6 0.000000204 0.000000319 0.000000251 21 6 0.000000022 -0.000000026 -0.000000013 22 6 -0.000000055 -0.000000129 -0.000000029 23 6 -0.000000264 -0.000000199 -0.000000222 24 6 0.000000148 -0.000000177 -0.000000029 25 6 0.000000393 -0.000000229 0.000000064 26 6 0.000000280 -0.000000316 0.000000009 27 6 0.000000540 -0.000000371 0.000000078 28 6 0.000000945 -0.000000364 0.000000265 29 6 0.000001074 -0.000000279 0.000000345 30 6 0.000000797 -0.000000220 0.000000233 31 6 0.000001203 -0.000000396 0.000000376 32 1 -0.000000655 -0.000000141 -0.000000338 33 1 -0.000001049 -0.000000328 -0.000000588 34 1 -0.000000759 0.000000701 -0.000000035 35 1 0.000000058 0.000001246 0.000000572 36 1 0.000000309 -0.000000055 0.000000123 37 1 -0.000000436 -0.000000207 -0.000000279 38 1 -0.000000022 -0.000000333 -0.000000144 39 1 0.000000459 -0.000000423 0.000000016 40 1 0.000001362 -0.000000256 0.000000476 41 1 0.000000885 -0.000000170 0.000000311 42 1 0.000000046 -0.000000428 -0.000000164 43 1 -0.000000324 -0.000000583 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000486 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 0.000000019 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 DE= -1.46D-11 DEPred=-6.43D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.29893539D-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: 0.42822 0.57178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002375 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 3.38204 -0.00000 -0.00000 0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R4 2.61357 0.00000 -0.00000 0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 -0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 -0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 -0.00000 0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73927 R13 2.54343 -0.00000 -0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 0.00000 2.53975 R15 2.19928 -0.00000 -0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 -0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 -0.00000 0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 0.00000 2.97115 R22 2.80671 0.00000 -0.00000 0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 -0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 R27 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 -0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 -0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 0.00000 2.65695 R38 2.62447 -0.00000 -0.00000 0.00000 -0.00000 2.62447 R39 2.04840 0.00000 -0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 -0.00000 0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 -0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 -0.00000 0.00000 -0.00000 2.65652 R43 2.70769 0.00000 -0.00000 0.00000 -0.00000 2.70769 R44 2.62280 0.00000 -0.00000 0.00000 -0.00000 2.62280 R45 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 -0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 -0.00000 0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 0.00000 1.91141 A6 2.11259 -0.00000 -0.00000 0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 -0.00000 0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 -0.00000 0.00000 2.01121 A10 2.15036 -0.00000 -0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 -0.00000 0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 -0.00000 0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 -0.00000 0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 -0.00000 0.00000 2.14137 A15 1.96752 -0.00000 -0.00000 0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 -0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 0.00000 1.91766 A19 1.88340 0.00000 -0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 -0.00000 0.00000 1.83111 A22 1.95225 -0.00000 -0.00000 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-0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D96 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? 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=-7.715335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178105 5.331332 7.730133 2 9 0 -0.352823 7.444797 1.377608 3 9 0 2.907620 10.175719 4.807865 4 8 0 2.678588 5.922072 5.014923 5 1 0 1.729874 5.728163 4.974035 6 7 0 5.251785 6.053659 1.657571 7 7 0 4.960971 8.133033 2.522917 8 7 0 4.759209 7.181683 3.479122 9 7 0 1.858169 7.717755 8.755143 10 7 0 -0.058490 9.158446 15.995532 11 6 0 5.252195 7.403797 1.456854 12 6 0 4.934365 5.954319 2.939270 13 6 0 4.383981 7.547946 4.830523 14 6 0 2.867209 7.325246 5.116053 15 6 0 1.980876 8.110981 4.082104 16 6 0 1.171941 7.413925 3.174352 17 6 0 0.426770 8.133836 2.247574 18 6 0 0.414302 9.532609 2.229125 19 6 0 1.242977 10.213566 3.107057 20 6 0 2.014231 9.506327 3.991425 21 6 0 2.512152 7.838987 6.463633 22 6 0 2.175586 7.115836 7.593916 23 6 0 1.757068 5.490075 9.365801 24 6 0 1.630334 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094898 26 6 0 1.080257 6.424619 12.164964 27 6 0 0.738710 6.893830 13.426701 28 6 0 0.581024 8.273689 13.639510 29 6 0 0.770133 9.173890 12.576464 30 6 0 1.111122 8.694465 11.319398 31 6 0 0.228224 8.761945 14.939583 32 1 0 5.478912 7.860731 0.503271 33 1 0 4.821117 5.044700 3.509835 34 1 0 1.144095 6.332384 3.136365 35 1 0 -0.281970 10.036598 1.560096 36 1 0 2.512609 8.915723 6.589207 37 1 0 1.614399 4.611564 9.978873 38 1 0 1.200901 5.356512 12.025063 39 1 0 0.594927 6.199627 14.246742 40 1 0 0.648818 10.238583 12.741190 41 1 0 1.257413 9.383460 10.496441 42 1 0 4.635618 8.596728 4.966889 43 1 0 4.951813 6.938774 5.537276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157297 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848581 7 N 6.535210 5.479216 3.689147 4.038281 4.715014 8 N 5.306316 5.533394 3.762737 2.876506 3.677546 9 N 2.616872 7.706556 4.766963 4.229280 4.274543 10 N 9.379018 14.720969 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252147 12 C 5.562144 5.710925 5.041781 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221255 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109276 2.356723 3.648076 2.807724 2.528229 17 C 6.401535 1.356238 4.108405 4.197714 3.862503 18 C 7.143026 2.381705 3.644191 5.091526 4.872276 19 C 6.788483 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490218 6.637305 4.468328 4.398299 24 C 2.575641 8.621219 6.095162 4.931405 4.900138 25 C 4.010474 9.852694 7.098531 6.394726 6.340077 26 C 4.697688 10.929846 8.457950 7.343725 7.253725 27 C 6.079814 12.110972 9.474138 8.687085 8.590038 28 C 6.791823 12.325314 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119337 8.449462 8.401849 30 C 5.033084 10.126400 6.915314 7.063251 7.031745 31 C 8.218717 13.638169 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522703 5.652895 6.212154 33 H 4.987845 6.089048 5.627940 2.761432 3.488092 34 H 4.813937 2.563484 4.546995 2.460083 2.021201 35 H 8.140077 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267088 7.705294 5.243160 5.129185 38 H 4.404768 10.960989 8.844523 7.186478 7.080603 39 H 6.762143 12.963922 10.500012 9.468113 9.353795 40 H 7.178476 11.744766 8.248866 9.080057 9.046617 41 H 4.991981 9.460676 5.975847 6.636865 6.639381 42 H 4.933326 6.252553 2.346163 3.314522 4.083144 43 H 3.884063 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974273 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691159 12.132022 16 C 4.560272 3.911296 3.607674 5.631026 12.997691 17 C 5.287344 4.542554 4.603622 6.676113 13.794624 18 C 5.985901 4.766270 5.095838 6.925847 13.779604 19 C 5.956205 4.300385 4.657749 6.205515 12.996918 20 C 5.277267 3.567314 3.633363 5.090811 12.186705 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859112 1.345923 8.930313 23 C 8.482187 8.004704 6.821098 2.312073 7.791439 24 C 8.896546 8.058386 7.012673 1.343980 6.877137 25 C 10.320428 9.368626 8.378149 2.445863 5.401555 26 C 11.311259 10.533171 9.463175 3.728837 4.841880 27 C 12.632742 11.758215 10.733200 4.873960 3.516092 28 C 13.050341 11.949157 11.040071 5.079094 2.596655 29 C 12.208328 10.941678 10.131300 4.231624 3.518079 30 C 10.838351 9.618452 8.778779 2.843843 4.842468 31 C 14.456238 13.302933 12.424540 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830937 13.220856 35 H 6.818779 5.660302 6.103006 7.856585 14.463848 36 H 6.325783 4.810592 4.210312 2.560215 9.754405 37 H 9.195340 8.898964 7.664339 3.347441 7.724822 38 H 11.152604 10.589522 9.435354 4.086544 5.639627 39 H 13.423668 12.658928 11.586514 5.835936 3.498547 40 H 12.710135 11.288982 10.584227 4.868847 3.501103 41 H 10.255156 8.880146 8.145745 2.483465 5.658819 42 H 4.218821 2.508757 2.056958 4.778880 11.999215 43 H 3.990680 3.242329 2.081369 4.531238 11.806998 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563716 2.581085 3.655277 23 C 8.856054 7.184082 5.630653 4.760318 5.902262 24 C 9.063242 7.617460 5.678456 4.816679 5.815364 25 C 10.428733 9.044105 6.999570 6.188548 7.093475 26 C 11.533754 10.009434 8.122222 7.327447 8.305875 27 C 12.802689 11.334567 9.360029 8.589732 9.505047 28 C 13.076454 11.782452 9.622236 8.875556 9.660748 29 C 12.118904 10.980982 8.700758 7.966991 8.645798 30 C 10.774232 9.610001 7.357419 6.590909 7.312684 31 C 14.452295 13.192347 10.997145 10.272783 11.017277 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129379 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677548 7.898175 6.542051 5.707944 6.866739 38 H 11.501800 9.841126 8.166749 7.374748 8.443107 39 H 13.664604 12.114034 10.239144 9.476274 10.435228 40 H 12.512527 11.523822 9.152575 8.458812 9.015589 41 H 10.079260 9.076883 6.726601 5.981326 6.579234 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716472 6.141978 5.531509 4.326479 23 C 6.509809 7.708977 8.311273 7.857960 6.714189 24 C 6.612399 7.703790 8.076883 7.457410 6.354256 25 C 7.921762 8.924991 9.178725 8.497319 7.470783 26 C 9.045344 10.084795 10.431874 9.819790 8.784986 27 C 10.274670 11.252013 11.508870 10.852188 9.873020 28 C 10.517029 11.393838 11.480834 10.730045 9.831532 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155387 8.352700 7.427915 31 C 11.879748 12.709092 12.735159 11.964347 11.117828 32 H 5.087662 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372280 8.578452 9.258267 8.873682 7.743908 38 H 9.086742 10.193728 10.677964 10.154978 9.078646 39 H 11.153712 12.155224 12.472550 11.858510 10.868313 40 H 9.988831 10.704917 10.538354 9.652470 8.885885 41 H 7.582834 8.384231 8.311534 7.435878 6.550047 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046151 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011263 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494867 5.571056 4.985267 3.769285 2.428571 30 C 5.125737 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410331 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900275 4.641932 6.315940 6.646484 8.020027 35 H 6.056508 7.139847 9.260539 8.993836 10.036156 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229893 4.866240 2.720080 2.752466 2.169807 39 H 8.181689 6.899132 5.067309 4.662574 3.411029 40 H 6.974081 6.211038 5.930413 4.636519 3.411703 41 H 4.497033 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891796 6.106372 5.912720 7.107877 43 H 2.760519 3.459560 5.192565 5.362188 6.677259 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546142 13.799256 14.025712 13.025321 11.694499 33 H 9.529401 10.882535 11.446182 10.754741 9.384782 34 H 9.029297 10.313611 10.695876 9.865570 8.517191 35 H 11.285623 12.318079 12.237844 11.100070 9.949171 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226475 5.280084 5.317432 4.326705 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316907 9.468589 9.579063 8.554574 7.265398 43 H 7.692825 8.944008 9.302257 8.487188 7.160048 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866691 4.171588 0.000000 34 H 12.085427 5.297138 3.913835 0.000000 35 H 13.449747 6.248123 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614816 10.736786 7.233195 7.071232 10.193283 38 H 4.586665 12.542894 9.258094 8.942288 11.559310 39 H 2.679547 14.679768 11.596367 11.124734 13.283158 40 H 2.681472 13.369767 11.384306 10.380577 11.221588 41 H 4.602936 10.954597 8.963119 7.968226 9.091455 42 H 10.904451 4.601817 3.843737 4.546296 6.153221 43 H 10.678933 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628506 2.216489 0.000000 39 H 8.348205 4.666473 2.452326 0.000000 40 H 6.562818 6.342404 4.965103 4.310772 0.000000 41 H 4.130469 4.813139 4.307689 4.963914 2.478008 42 H 2.690881 7.080204 8.492003 10.401392 8.889884 43 H 3.311284 6.023456 7.659261 9.766452 9.016700 41 42 43 41 H 0.000000 42 H 6.527417 0.000000 43 H 6.649691 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859136334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000033 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000092 -0.000000259 2 9 -0.000000664 0.000001289 0.000000268 3 9 0.000000449 0.000000051 0.000000218 4 8 -0.000000653 0.000000083 -0.000000247 5 1 -0.000000707 0.000000333 -0.000000163 6 7 -0.000000996 -0.000000212 -0.000000527 7 7 -0.000000354 -0.000000238 -0.000000250 8 7 -0.000000495 -0.000000289 -0.000000342 9 7 0.000000246 -0.000000125 0.000000037 10 7 0.000001436 -0.000000446 0.000000444 11 6 -0.000000665 -0.000000190 -0.000000372 12 6 -0.000000879 -0.000000272 -0.000000496 13 6 -0.000000247 -0.000000348 -0.000000256 14 6 -0.000000273 0.000000026 -0.000000104 15 6 -0.000000184 0.000000359 0.000000078 16 6 -0.000000467 0.000000691 0.000000094 17 6 -0.000000381 0.000000989 0.000000263 18 6 -0.000000022 0.000000983 0.000000416 19 6 0.000000255 0.000000687 0.000000398 20 6 0.000000167 0.000000357 0.000000232 21 6 0.000000015 -0.000000045 -0.000000010 22 6 -0.000000045 -0.000000080 -0.000000060 23 6 -0.000000271 -0.000000181 -0.000000198 24 6 0.000000124 -0.000000184 -0.000000025 25 6 0.000000401 -0.000000240 0.000000072 26 6 0.000000286 -0.000000317 0.000000010 27 6 0.000000551 -0.000000327 0.000000092 28 6 0.000000936 -0.000000346 0.000000275 29 6 0.000001049 -0.000000303 0.000000371 30 6 0.000000784 -0.000000212 0.000000254 31 6 0.000001236 -0.000000433 0.000000278 32 1 -0.000000653 -0.000000140 -0.000000345 33 1 -0.000001052 -0.000000311 -0.000000590 34 1 -0.000000757 0.000000698 -0.000000028 35 1 0.000000038 0.000001251 0.000000556 36 1 0.000000312 -0.000000058 0.000000112 37 1 -0.000000435 -0.000000208 -0.000000274 38 1 -0.000000005 -0.000000333 -0.000000148 39 1 0.000000469 -0.000000422 0.000000011 40 1 0.000001356 -0.000000273 0.000000467 41 1 0.000000876 -0.000000170 0.000000303 42 1 0.000000045 -0.000000428 -0.000000165 43 1 -0.000000326 -0.000000574 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000485 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 0.000000007 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= 2.36D-11 DEPred=-7.72D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.84711857D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000633 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 -0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 -0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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0.00000 2.03596 A45 2.00940 -0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 -0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 -0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81181 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 -0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 -0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00912 0.00000 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-3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09444 0.00000 0.00000 0.00001 0.00001 -3.09443 D80 0.04735 0.00000 0.00000 0.00001 0.00001 0.04736 D81 0.05651 0.00000 0.00000 0.00001 0.00001 0.05652 D82 -3.08488 0.00000 0.00000 0.00001 0.00001 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.608388D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178101 5.331332 7.730133 2 9 0 -0.352821 7.444802 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729871 5.728165 4.974034 6 7 0 5.251784 6.053656 1.657572 7 7 0 4.960972 8.133030 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158445 15.995533 11 6 0 5.252196 7.403794 1.456856 12 6 0 4.934363 5.954317 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174350 17 6 0 0.426772 8.133840 2.247572 18 6 0 0.414306 9.532613 2.229123 19 6 0 1.242981 10.213568 3.107056 20 6 0 2.014233 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757065 5.490075 9.365801 24 6 0 1.630332 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080268 6.424620 12.164967 27 6 0 0.738722 6.893831 13.426704 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770122 9.173888 12.576462 30 6 0 1.111111 8.694464 11.319396 31 6 0 0.228226 8.761944 14.939584 32 1 0 5.478914 7.860728 0.503273 33 1 0 4.821114 5.044698 3.509835 34 1 0 1.144094 6.332386 3.136363 35 1 0 -0.281965 10.036603 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614395 4.611564 9.978872 38 1 0 1.200921 5.356514 12.025067 39 1 0 0.594948 6.199628 14.246747 40 1 0 0.648799 10.238581 12.741187 41 1 0 1.257394 9.383459 10.496437 42 1 0 4.635619 8.596725 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848581 7 N 6.535209 5.479215 3.689147 4.038281 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720972 11.618802 11.770279 11.680689 11 C 7.286917 5.605728 4.940634 4.634525 5.252147 12 C 5.562143 5.710925 5.041782 3.065600 3.802653 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862503 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718896 4.202480 2.886050 2.998012 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621221 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340078 26 C 4.697688 10.929853 8.457949 7.343725 7.253727 27 C 6.079814 12.110978 9.474138 8.687085 8.590040 28 C 6.791823 12.325316 9.328918 9.182231 9.104396 29 C 6.343071 11.387060 8.119339 8.449462 8.401848 30 C 5.033084 10.126398 6.915316 7.063251 7.031743 31 C 8.218716 13.638172 10.574953 10.609808 10.524777 32 H 8.337908 5.911564 5.522703 5.652895 6.212154 33 H 4.987844 6.089048 5.627940 2.761432 3.488092 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960999 8.844522 7.186478 7.080606 39 H 6.762143 12.963932 10.500011 9.468113 9.353798 40 H 7.178476 11.744761 8.248867 9.080057 9.046615 41 H 4.991981 9.460670 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601789 14.413806 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340884 13 C 3.612977 2.449549 1.449561 4.670246 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911295 3.607674 5.631027 12.997693 17 C 5.287344 4.542553 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925849 13.779607 19 C 5.956205 4.300385 4.657749 6.205516 12.996921 20 C 5.277267 3.567314 3.633363 5.090812 12.186707 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320427 9.368626 8.378148 2.445863 5.401555 26 C 11.311256 10.533168 9.463172 3.728837 4.841880 27 C 12.632739 11.758212 10.733197 4.873960 3.516092 28 C 13.050340 11.949156 11.040070 5.079094 2.596654 29 C 12.208330 10.941680 10.131302 4.231624 3.518079 30 C 10.838352 9.618454 8.778781 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022342 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856587 14.463852 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898964 7.664338 3.347441 7.724821 38 H 11.152599 10.589517 9.435348 4.086544 5.639627 39 H 13.423664 12.658925 11.586510 5.835936 3.498547 40 H 12.710137 11.288985 10.584230 4.868848 3.501103 41 H 10.255159 8.880150 8.145749 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184081 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533751 10.009430 8.122218 7.327446 8.305877 27 C 12.802686 11.334564 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700760 7.966991 8.645798 30 C 10.774234 9.610003 7.357421 6.590910 7.312684 31 C 14.452294 13.192346 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898174 6.542050 5.707943 6.866740 38 H 11.501795 9.841120 8.166743 7.374747 8.443110 39 H 13.664600 12.114029 10.239140 9.476273 10.435231 40 H 12.512530 11.523824 9.152578 8.458813 9.015588 41 H 10.079263 9.076887 6.726606 5.981327 6.579232 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612401 7.703792 8.076885 7.457412 6.354257 25 C 7.921764 8.924993 9.178728 8.497321 7.470784 26 C 9.045348 10.084801 10.431880 9.819794 8.784988 27 C 10.274674 11.252018 11.508876 10.852192 9.873022 28 C 10.517031 11.393840 11.480837 10.730047 9.831533 29 C 9.573851 10.386797 10.359667 9.538039 8.681083 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879750 12.709095 12.735162 11.964349 11.117829 32 H 5.087662 5.351758 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086748 10.193736 10.677972 10.154983 9.078648 39 H 11.153717 12.155231 12.472558 11.858515 10.868315 40 H 9.988829 10.704914 10.538352 9.652469 8.885885 41 H 7.582830 8.384226 8.311529 7.435875 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063746 11.410330 33 H 4.675926 5.288493 6.624129 7.230805 8.677644 34 H 3.900276 4.641933 6.315941 6.646485 8.020029 35 H 6.056508 7.139848 9.260541 8.993838 10.036159 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974082 6.211039 5.930413 4.636519 3.411703 41 H 4.497035 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760518 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546139 13.799253 14.025712 13.025322 11.694501 33 H 9.529397 10.882532 11.446180 10.754742 9.384783 34 H 9.029301 10.313615 10.695878 9.865570 8.517190 35 H 11.285629 12.318086 12.237848 11.100069 9.949169 36 H 6.272663 7.347523 7.338256 6.241005 4.938405 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316903 9.468585 9.579062 8.554576 7.265400 43 H 7.692819 8.944003 9.302255 8.487190 7.160051 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866689 4.171588 0.000000 34 H 12.085429 5.297137 3.913834 0.000000 35 H 13.449751 6.248122 7.400137 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524223 5.861568 37 H 6.614815 10.736786 7.233194 7.071234 10.193285 38 H 4.586665 12.542889 9.258088 8.942294 11.559319 39 H 2.679547 14.679764 11.596362 11.124739 13.283167 40 H 2.681472 13.369770 11.384309 10.380574 11.221584 41 H 4.602936 10.954601 8.963122 7.968223 9.091449 42 H 10.904450 4.601817 3.843737 4.546296 6.153221 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690882 7.080203 8.491996 10.401387 8.889888 43 H 3.311284 6.023454 7.659251 9.766445 9.016705 41 42 43 41 H 0.000000 42 H 6.527423 0.000000 43 H 6.649698 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858984311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2880 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3243 987. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 2 cycles NFock= 2 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 -0.000000476 -0.000000108 -0.000000343 2 9 -0.000000649 0.000001312 0.000000292 3 9 0.000000425 0.000000023 0.000000187 4 8 -0.000000633 0.000000081 -0.000000253 5 1 -0.000000723 0.000000333 -0.000000158 6 7 -0.000000996 -0.000000218 -0.000000531 7 7 -0.000000360 -0.000000236 -0.000000246 8 7 -0.000000486 -0.000000289 -0.000000352 9 7 0.000000239 -0.000000019 0.000000037 10 7 0.000001436 -0.000000445 0.000000447 11 6 -0.000000665 -0.000000187 -0.000000369 12 6 -0.000000882 -0.000000268 -0.000000489 13 6 -0.000000249 -0.000000354 -0.000000271 14 6 -0.000000237 0.000000007 -0.000000168 15 6 -0.000000238 0.000000447 0.000000027 16 6 -0.000000485 0.000000686 0.000000082 17 6 -0.000000347 0.000001055 0.000000276 18 6 0.000000075 0.000001160 0.000000520 19 6 0.000000232 0.000000193 0.000000387 20 6 0.000000110 0.000000567 0.000000170 21 6 0.000000040 -0.000000008 -0.000000078 22 6 -0.000000059 -0.000000144 -0.000000033 23 6 -0.000000288 -0.000000200 -0.000000130 24 6 0.000000112 -0.000000242 0.000000048 25 6 0.000000400 -0.000000230 0.000000067 26 6 0.000000278 -0.000000331 0.000000037 27 6 0.000000544 -0.000000316 0.000000091 28 6 0.000000937 -0.000000341 0.000000275 29 6 0.000001052 -0.000000311 0.000000388 30 6 0.000000785 -0.000000188 0.000000258 31 6 0.000001235 -0.000000434 0.000000278 32 1 -0.000000654 -0.000000141 -0.000000345 33 1 -0.000001051 -0.000000313 -0.000000590 34 1 -0.000000755 0.000000694 -0.000000027 35 1 0.000000047 0.000001227 0.000000574 36 1 0.000000309 -0.000000015 0.000000122 37 1 -0.000000440 -0.000000242 -0.000000251 38 1 -0.000000013 -0.000000347 -0.000000157 39 1 0.000000459 -0.000000428 0.000000008 40 1 0.000001367 -0.000000270 0.000000466 41 1 0.000000889 -0.000000165 0.000000295 42 1 0.000000043 -0.000000419 -0.000000160 43 1 -0.000000325 -0.000000580 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.19140870D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003974 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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 -0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 -0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05776 A30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00001 0.00001 3.13696 D5 -2.91127 -0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 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0.01019 D27 -3.08555 -0.00000 0.00000 -0.00000 -0.00000 -3.08555 D28 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D29 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 0.00000 0.00000 -3.04468 D33 -3.06211 -0.00000 0.00000 0.00000 0.00000 -3.06211 D34 1.11044 0.00000 0.00000 0.00000 0.00000 1.11045 D35 -0.95237 0.00000 0.00000 0.00000 0.00000 -0.95236 D36 -0.97588 -0.00000 0.00000 0.00000 0.00000 -0.97588 D37 -3.08651 0.00000 0.00000 0.00000 0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 0.00000 0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 0.00000 0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 0.00000 0.00000 -3.12932 D41 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 D42 -1.09188 0.00000 0.00000 0.00000 0.00000 -1.09188 D43 -2.18423 0.00000 0.00000 0.00000 0.00000 -2.18423 D44 1.00912 0.00000 0.00000 0.00000 0.00000 1.00913 D45 0.12436 -0.00000 0.00000 -0.00001 -0.00001 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00001 -0.00001 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06768 D55 0.05113 0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 -0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09450 D80 0.04736 -0.00000 0.00000 -0.00006 -0.00006 0.04730 D81 0.05652 -0.00000 0.00000 -0.00006 -0.00006 0.05645 D82 -3.08487 -0.00000 0.00000 -0.00006 -0.00006 -3.08493 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00001 0.00001 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.381435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178125 5.331331 7.730137 2 9 0 -0.352833 7.444773 1.377625 3 9 0 2.907610 10.175719 4.807862 4 8 0 2.678606 5.922071 5.014926 5 1 0 1.729893 5.728156 4.974040 6 7 0 5.251787 6.053674 1.657562 7 7 0 4.960963 8.133046 2.522910 8 7 0 4.759212 7.181695 3.479116 9 7 0 1.858176 7.717753 8.755144 10 7 0 -0.058503 9.158453 15.995525 11 6 0 5.252187 7.403812 1.456846 12 6 0 4.934373 5.954332 2.939263 13 6 0 4.383987 7.547956 4.830518 14 6 0 2.867218 7.325246 5.116054 15 6 0 1.980875 8.110975 4.082108 16 6 0 1.171940 7.413912 3.174361 17 6 0 0.426760 8.133818 2.247586 18 6 0 0.414282 9.532591 2.229136 19 6 0 1.242958 10.213552 3.107062 20 6 0 2.014221 9.506320 3.991427 21 6 0 2.512162 7.838986 6.463635 22 6 0 2.175598 7.115835 7.593918 23 6 0 1.757082 5.490073 9.365804 24 6 0 1.630340 6.838444 9.745694 25 6 0 1.269885 7.315618 11.094898 26 6 0 1.080198 6.424616 12.164951 27 6 0 0.738647 6.893829 13.426686 28 6 0 0.581018 8.273693 13.639506 29 6 0 0.770186 9.173896 12.576473 30 6 0 1.111178 8.694469 11.319409 31 6 0 0.228214 8.761950 14.939577 32 1 0 5.478897 7.860748 0.503261 33 1 0 4.821135 5.044713 3.509828 34 1 0 1.144101 6.332371 3.136374 35 1 0 -0.281996 10.036575 1.560111 36 1 0 2.512614 8.915722 6.589208 37 1 0 1.614420 4.611562 9.978877 38 1 0 1.200794 5.356505 12.025041 39 1 0 0.594817 6.199624 14.246717 40 1 0 0.648915 10.238593 12.741208 41 1 0 1.257515 9.383466 10.496462 42 1 0 4.635618 8.596739 4.966882 43 1 0 4.951826 6.938788 5.537269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157290 0.000000 3 F 5.704379 5.463981 0.000000 4 O 2.823443 4.973751 4.264838 0.000000 5 H 2.820364 4.496524 4.603852 0.969190 0.000000 6 N 6.844366 5.781460 5.693050 4.232077 4.848580 7 N 6.535214 5.479217 3.689143 4.038281 4.715014 8 N 5.306321 5.533396 3.762735 2.876506 3.677546 9 N 2.616872 7.706547 4.766964 4.229280 4.274541 10 N 9.379019 14.720949 11.618798 11.770280 11.680686 11 C 7.286922 5.605729 4.940630 4.634524 5.252146 12 C 5.562150 5.710926 5.041779 3.065600 3.802653 13 C 4.264628 5.862643 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556631 16 C 5.109272 2.356723 3.648076 2.807724 2.528228 17 C 6.401530 1.356237 4.108405 4.197714 3.862502 18 C 7.143021 2.381705 3.644191 5.091526 4.872275 19 C 6.788479 3.633682 2.380172 4.910992 4.882775 20 C 5.606724 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850734 2.891070 2.408531 2.699340 22 C 1.789697 6.718889 4.202481 2.886051 2.998010 23 C 1.696432 8.490207 6.637306 4.468330 4.398297 24 C 2.575641 8.621206 6.095163 4.931406 4.900136 25 C 4.010475 9.852679 7.098531 6.394727 6.340074 26 C 4.697690 10.929808 8.457953 7.343726 7.253713 27 C 6.079816 12.110935 9.474140 8.687086 8.590028 28 C 6.791824 12.325296 9.328916 9.182232 9.104393 29 C 6.343072 11.387065 8.119332 8.449463 8.401854 30 C 5.033085 10.126408 6.915310 7.063251 7.031751 31 C 8.218718 13.638150 10.574950 10.609808 10.524774 32 H 8.337913 5.911566 5.522698 5.652895 6.212153 33 H 4.987852 6.089049 5.627939 2.761432 3.488092 34 H 4.813932 2.563484 4.546995 2.460083 2.021199 35 H 8.140070 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126587 2.217388 3.386423 3.658141 37 H 2.427480 9.267077 7.705296 5.243161 5.129182 38 H 4.404770 10.960934 8.844530 7.186480 7.080584 39 H 6.762145 12.963872 10.500016 9.468113 9.353780 40 H 7.178477 11.744784 8.248857 9.080057 9.046626 41 H 4.991981 9.460705 5.975839 6.636866 6.639395 42 H 4.933330 6.252555 2.346162 3.314522 4.083143 43 H 3.884071 6.760034 3.897252 2.544422 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041233 6.974275 6.044819 0.000000 10 N 15.601795 14.413808 13.556491 7.627082 0.000000 11 C 1.364977 1.324042 2.093308 8.055001 15.577400 12 C 1.324152 2.218299 1.352236 6.811543 14.340891 13 C 3.612977 2.449549 1.449561 4.670251 12.123811 14 C 4.389104 3.429389 2.505956 3.796736 11.414174 15 C 4.561774 3.363408 2.991039 4.691156 12.132014 16 C 4.560272 3.911296 3.607675 5.631020 12.997679 17 C 5.287345 4.542555 4.603623 6.676105 13.794607 18 C 5.985901 4.766270 5.095839 6.925839 13.779585 19 C 5.956203 4.300384 4.657749 6.205508 12.996903 20 C 5.277265 3.567312 3.633362 5.090808 12.186696 21 C 5.813021 4.648915 3.793233 2.386087 9.960233 22 C 6.769893 5.874360 4.859115 1.345923 8.930313 23 C 8.482193 8.004709 6.821104 2.312073 7.791441 24 C 8.896551 8.058391 7.012679 1.343980 6.877137 25 C 10.320434 9.368630 8.378155 2.445863 5.401555 26 C 11.311276 10.533187 9.463194 3.728838 4.841880 27 C 12.632758 11.758229 10.733217 4.873961 3.516092 28 C 13.050346 11.949160 11.040076 5.079093 2.596654 29 C 12.208323 10.941669 10.131293 4.231622 3.518079 30 C 10.838345 9.618442 8.778771 2.843841 4.842468 31 C 14.456243 13.302935 12.424545 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590722 14.022352 34 H 4.374659 4.264646 3.729323 5.830931 13.220845 35 H 6.818780 5.660303 6.103007 7.856575 14.463825 36 H 6.325782 4.810590 4.210312 2.560215 9.754402 37 H 9.195347 8.898969 7.664346 3.347441 7.724827 38 H 11.152632 10.589549 9.435385 4.086547 5.639626 39 H 13.423691 12.658950 11.586538 5.835937 3.498547 40 H 12.710121 11.288964 10.584211 4.868845 3.501103 41 H 10.255139 8.880125 8.145724 2.483461 5.658819 42 H 4.218821 2.508757 2.056958 4.778884 11.999219 43 H 3.990680 3.242329 2.081369 4.531245 11.807007 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427006 4.042468 3.616362 2.579148 1.401527 17 C 4.943979 5.054419 4.761767 3.851978 2.404427 18 C 5.341671 5.808566 5.144368 4.384468 2.812243 19 C 5.166408 5.638764 4.465621 3.875123 2.432297 20 C 4.618341 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501100 1.485249 2.455180 22 C 6.871098 5.534053 3.563719 2.581085 3.655274 23 C 8.856059 7.184090 5.630660 4.760319 5.902258 24 C 9.063246 7.617466 5.678462 4.816680 5.815360 25 C 10.428737 9.044112 6.999576 6.188549 7.093470 26 C 11.533770 10.009453 8.122243 7.327450 8.305864 27 C 12.802703 11.334584 9.360047 8.589734 9.505036 28 C 13.076457 11.782458 9.622242 8.875555 9.660741 29 C 12.118896 10.980977 8.700751 7.966988 8.645797 30 C 10.774224 9.609995 7.357409 6.590907 7.312684 31 C 14.452297 13.192354 10.997150 10.272783 11.017269 32 H 1.081439 3.140865 4.474575 5.327803 5.010680 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565652 3.814175 3.852873 2.806077 2.181292 35 H 6.129379 6.765891 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677553 7.898182 6.542057 5.707944 6.866736 38 H 11.501826 9.841157 8.166782 7.374754 8.443092 39 H 13.664625 12.114059 10.239170 9.476277 10.435214 40 H 12.512511 11.523809 9.152558 8.458807 9.015591 41 H 10.079241 9.076866 6.726578 5.981321 6.579241 42 H 3.758137 3.344071 1.087134 2.183160 2.840151 43 H 4.117805 2.778325 1.092256 2.161564 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390132 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801349 2.393778 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577178 4.712843 5.019997 4.303025 3.023204 22 C 4.541879 5.716467 6.141973 5.531505 4.326477 23 C 6.509802 7.708967 8.311263 7.857953 6.714186 24 C 6.612391 7.703780 8.076873 7.457403 6.354252 25 C 7.921753 8.924978 9.178712 8.497309 7.470777 26 C 9.045322 10.084765 10.431844 9.819770 8.784976 27 C 10.274648 11.251983 11.508840 10.852167 9.873009 28 C 10.517018 11.393823 11.480818 10.730032 9.831524 29 C 9.573853 10.386800 10.359668 9.538036 8.681080 30 C 8.245321 9.114863 9.155390 8.352701 7.427914 31 C 11.879737 12.709076 12.735142 11.964333 11.117819 32 H 5.087663 5.351759 5.605713 5.500786 5.184514 33 H 4.363745 5.517822 6.418845 6.299402 5.293075 34 H 1.082566 2.133011 3.405455 3.882551 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877883 3.927050 2.710289 37 H 7.372272 8.578443 9.258258 8.873676 7.743905 38 H 9.086710 10.193685 10.677923 10.154951 9.078633 39 H 11.153683 12.155184 12.472510 11.858483 10.868299 40 H 9.988841 10.704930 10.538366 9.652475 8.885885 41 H 7.582851 8.384255 8.311556 7.435891 6.550051 42 H 4.075449 5.032232 5.117690 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383389 0.000000 23 C 3.809216 2.440868 0.000000 24 C 3.542684 2.237050 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046154 4.751003 3.027667 2.515296 1.405304 27 C 7.247259 6.011264 4.415711 3.787860 2.428447 28 C 7.443884 6.358651 5.234137 4.280512 2.804902 29 C 6.494864 5.571055 4.985269 3.769285 2.428571 30 C 5.125734 4.183820 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237749 32 H 6.657931 7.857741 9.900337 10.063750 11.410334 33 H 4.675927 5.288497 6.624139 7.230814 8.677654 34 H 3.900274 4.641928 6.315933 6.646476 8.020018 35 H 6.056506 7.139841 9.260528 8.993823 10.036140 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945527 38 H 6.229898 4.866244 2.720080 2.752467 2.169807 39 H 8.181692 6.899133 5.067310 4.662575 3.411030 40 H 6.974076 6.211036 5.930415 4.636519 3.411703 41 H 4.497027 3.796023 4.084907 2.679513 2.152736 42 H 2.706201 3.891799 6.106378 5.912727 7.107883 43 H 2.760520 3.459565 5.192576 5.362199 6.677270 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546156 13.799268 14.025714 13.025313 11.694490 33 H 9.529423 10.882555 11.446190 10.754738 9.384777 34 H 9.029274 10.313590 10.695867 9.865573 8.517197 35 H 11.285586 12.318042 12.237824 11.100069 9.949175 36 H 6.272666 7.347525 7.338254 6.240998 4.938398 37 H 2.889893 4.226477 5.280088 5.317436 4.326709 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149306 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316930 9.468609 9.579068 8.554563 7.265385 43 H 7.692857 8.944037 9.302267 8.487179 7.160037 31 32 33 34 35 31 C 0.000000 32 H 15.387952 0.000000 33 H 12.866699 4.171588 0.000000 34 H 12.085417 5.297138 3.913836 0.000000 35 H 13.449725 6.248123 7.400137 4.270771 0.000000 36 H 8.658568 6.852047 5.458623 4.524222 5.861567 37 H 6.614820 10.736791 7.233203 7.071225 10.193272 38 H 4.586665 12.542918 9.258128 8.942254 11.559259 39 H 2.679547 14.679787 11.596394 11.124704 13.283108 40 H 2.681472 13.369750 11.384295 10.380588 11.221601 41 H 4.602936 10.954579 8.963103 7.968245 9.091480 42 H 10.904455 4.601817 3.843737 4.546297 6.153223 43 H 10.678943 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628513 2.216487 0.000000 39 H 8.348208 4.666475 2.452326 0.000000 40 H 6.562809 6.342409 4.965103 4.310772 0.000000 41 H 4.130459 4.813143 4.307689 4.963913 2.478007 42 H 2.690880 7.080210 8.492040 10.401421 8.889861 43 H 3.311284 6.023466 7.659311 9.766492 9.016679 41 42 43 41 H 0.000000 42 H 6.527386 0.000000 43 H 6.649660 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098728 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860180479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000056 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 946 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000523 -0.000000074 -0.000000182 2 9 -0.000000697 0.000001253 0.000000229 3 9 0.000000464 0.000000051 0.000000234 4 8 -0.000000697 0.000000094 -0.000000237 5 1 -0.000000664 0.000000343 -0.000000158 6 7 -0.000000995 -0.000000211 -0.000000512 7 7 -0.000000331 -0.000000230 -0.000000288 8 7 -0.000000513 -0.000000314 -0.000000329 9 7 0.000000245 -0.000000236 0.000000083 10 7 0.000001430 -0.000000444 0.000000449 11 6 -0.000000668 -0.000000173 -0.000000385 12 6 -0.000000867 -0.000000294 -0.000000509 13 6 -0.000000243 -0.000000332 -0.000000190 14 6 -0.000000317 -0.000000027 -0.000000059 15 6 -0.000000118 0.000000374 0.000000139 16 6 -0.000000450 0.000000664 0.000000098 17 6 -0.000000425 0.000000873 0.000000226 18 6 -0.000000099 0.000000906 0.000000311 19 6 0.000000358 0.000001055 0.000000501 20 6 0.000000170 0.000000226 0.000000258 21 6 -0.000000013 -0.000000082 0.000000076 22 6 -0.000000020 -0.000000011 -0.000000124 23 6 -0.000000261 -0.000000143 -0.000000236 24 6 0.000000117 -0.000000124 -0.000000087 25 6 0.000000406 -0.000000250 0.000000075 26 6 0.000000305 -0.000000312 -0.000000075 27 6 0.000000568 -0.000000405 0.000000087 28 6 0.000000933 -0.000000342 0.000000265 29 6 0.000001052 -0.000000248 0.000000297 30 6 0.000000795 -0.000000269 0.000000230 31 6 0.000001222 -0.000000404 0.000000356 32 1 -0.000000653 -0.000000143 -0.000000343 33 1 -0.000001054 -0.000000290 -0.000000592 34 1 -0.000000760 0.000000701 -0.000000023 35 1 0.000000005 0.000001268 0.000000521 36 1 0.000000319 -0.000000098 0.000000092 37 1 -0.000000426 -0.000000165 -0.000000303 38 1 0.000000008 -0.000000305 -0.000000137 39 1 0.000000474 -0.000000423 0.000000027 40 1 0.000001342 -0.000000271 0.000000472 41 1 0.000000860 -0.000000179 0.000000318 42 1 0.000000045 -0.000000441 -0.000000173 43 1 -0.000000326 -0.000000566 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000039 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= -1.68D-11 DEPred=-6.38D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.55211784D-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: 0.39647 0.60353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002404 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 3.38204 -0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 -0.00000 0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 -0.00000 0.00000 2.61357 R5 1.83150 -0.00000 -0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 -0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 -0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 -0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 -0.00000 0.00000 -0.00000 2.53975 R15 2.19928 0.00000 -0.00000 0.00000 0.00000 2.19928 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 0.00000 2.94683 R19 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 -0.00000 0.00000 -0.00000 2.06406 R21 2.97115 0.00000 -0.00000 0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 0.00000 2.80671 R23 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 -0.00000 0.00000 2.58908 R31 2.61423 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 -0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 -0.00000 0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 -0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 -0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 -0.00000 0.00000 -0.00000 1.90472 A18 1.91766 0.00000 -0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 0.00000 -0.00000 0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 -0.00000 0.00000 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-0.00331 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D97 3.13941 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 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=-8.932514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178111 5.331332 7.730135 2 9 0 -0.352826 7.444790 1.377613 3 9 0 2.907618 10.175719 4.807864 4 8 0 2.678593 5.922072 5.014924 5 1 0 1.729880 5.728161 4.974037 6 7 0 5.251785 6.053663 1.657568 7 7 0 4.960969 8.133037 2.522915 8 7 0 4.759209 7.181686 3.479120 9 7 0 1.858171 7.717754 8.755144 10 7 0 -0.058494 9.158448 15.995530 11 6 0 5.252193 7.403801 1.456852 12 6 0 4.934367 5.954323 2.939268 13 6 0 4.383983 7.547948 4.830522 14 6 0 2.867212 7.325246 5.116054 15 6 0 1.980875 8.110979 4.082105 16 6 0 1.171940 7.413922 3.174354 17 6 0 0.426767 8.133831 2.247578 18 6 0 0.414297 9.532604 2.229128 19 6 0 1.242972 10.213562 3.107058 20 6 0 2.014228 9.506325 3.991425 21 6 0 2.512155 7.838986 6.463633 22 6 0 2.175589 7.115836 7.593917 23 6 0 1.757072 5.490074 9.365802 24 6 0 1.630336 6.838445 9.745693 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080240 6.424618 12.164961 27 6 0 0.738692 6.893830 13.426697 28 6 0 0.581023 8.273690 13.639509 29 6 0 0.770147 9.173891 12.576466 30 6 0 1.111138 8.694466 11.319401 31 6 0 0.228221 8.761947 14.939581 32 1 0 5.478907 7.860736 0.503268 33 1 0 4.821122 5.044704 3.509832 34 1 0 1.144096 6.332380 3.136368 35 1 0 -0.281977 10.036592 1.560101 36 1 0 2.512610 8.915723 6.589207 37 1 0 1.614405 4.611563 9.978874 38 1 0 1.200871 5.356510 12.025057 39 1 0 0.594896 6.199626 14.246735 40 1 0 0.648845 10.238586 12.741195 41 1 0 1.257442 9.383462 10.496447 42 1 0 4.635618 8.596731 4.966887 43 1 0 4.951817 6.938778 5.537274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157295 0.000000 3 F 5.704379 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496525 4.603852 0.969190 0.000000 6 N 6.844363 5.781460 5.693051 4.232077 4.848581 7 N 6.535211 5.479216 3.689145 4.038281 4.715015 8 N 5.306317 5.533395 3.762736 2.876506 3.677547 9 N 2.616872 7.706554 4.766964 4.229280 4.274542 10 N 9.379018 14.720963 11.618800 11.770279 11.680687 11 C 7.286919 5.605729 4.940632 4.634525 5.252147 12 C 5.562146 5.710925 5.041780 3.065601 3.802654 13 C 4.264624 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590584 3.633765 2.376705 2.479572 2.556631 16 C 5.109275 2.356723 3.648076 2.807724 2.528229 17 C 6.401534 1.356238 4.108405 4.197714 3.862503 18 C 7.143025 2.381705 3.644191 5.091526 4.872276 19 C 6.788482 3.633682 2.380172 4.910992 4.882776 20 C 5.606726 4.084714 1.383042 3.786265 3.914192 21 C 2.829124 5.850736 2.891070 2.408531 2.699340 22 C 1.789697 6.718893 4.202480 2.886051 2.998011 23 C 1.696432 8.490215 6.637305 4.468329 4.398298 24 C 2.575641 8.621215 6.095163 4.931406 4.900137 25 C 4.010475 9.852690 7.098531 6.394726 6.340076 26 C 4.697689 10.929835 8.457951 7.343726 7.253721 27 C 6.079815 12.110961 9.474139 8.687085 8.590035 28 C 6.791823 12.325308 9.328918 9.182231 9.104394 29 C 6.343072 11.387062 8.119336 8.449463 8.401850 30 C 5.033084 10.126402 6.915314 7.063251 7.031746 31 C 8.218717 13.638163 10.574952 10.609808 10.524776 32 H 8.337910 5.911565 5.522701 5.652895 6.212154 33 H 4.987847 6.089049 5.627940 2.761432 3.488093 34 H 4.813936 2.563484 4.546995 2.460083 2.021200 35 H 8.140075 2.599184 4.554211 6.134334 5.853640 36 H 3.776435 6.126587 2.217387 3.386423 3.658140 37 H 2.427480 9.267085 7.705295 5.243160 5.129183 38 H 4.404769 10.960974 8.844526 7.186479 7.080597 39 H 6.762144 12.963908 10.500013 9.468113 9.353791 40 H 7.178476 11.744770 8.248863 9.080057 9.046619 41 H 4.991981 9.460684 5.975845 6.636865 6.639385 42 H 4.933327 6.252554 2.346162 3.314522 4.083144 43 H 3.884066 6.760034 3.897252 2.544423 3.487650 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974273 6.044817 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577398 12 C 1.324152 2.218299 1.352236 6.811541 14.340887 13 C 3.612977 2.449549 1.449561 4.670248 12.123808 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561774 3.363409 2.991039 4.691158 12.132020 16 C 4.560272 3.911296 3.607674 5.631024 12.997687 17 C 5.287345 4.542554 4.603622 6.676110 13.794619 18 C 5.985901 4.766270 5.095838 6.925845 13.779599 19 C 5.956204 4.300384 4.657749 6.205513 12.996914 20 C 5.277266 3.567313 3.633362 5.090810 12.186703 21 C 5.813022 4.648916 3.793233 2.386087 9.960234 22 C 6.769892 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821100 2.312073 7.791440 24 C 8.896547 8.058388 7.012675 1.343980 6.877137 25 C 10.320430 9.368627 8.378151 2.445863 5.401555 26 C 11.311264 10.533176 9.463181 3.728838 4.841880 27 C 12.632746 11.758219 10.733205 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208327 10.941675 10.131298 4.231624 3.518079 30 C 10.838350 9.618449 8.778777 2.843843 4.842468 31 C 14.456240 13.302933 12.424542 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590719 14.022346 34 H 4.374659 4.264646 3.729322 5.830935 13.220852 35 H 6.818779 5.660302 6.103006 7.856582 14.463841 36 H 6.325783 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664341 3.347441 7.724823 38 H 11.152612 10.589530 9.435363 4.086545 5.639627 39 H 13.423675 12.658935 11.586521 5.835936 3.498547 40 H 12.710131 11.288977 10.584222 4.868847 3.501103 41 H 10.255151 8.880140 8.145739 2.483464 5.658819 42 H 4.218821 2.508757 2.056958 4.778881 11.999216 43 H 3.990680 3.242329 2.081369 4.531240 11.807000 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427006 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808566 5.144367 4.384468 2.812243 19 C 5.166409 5.638764 4.465621 3.875124 2.432297 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534051 3.563717 2.581085 3.655276 23 C 8.856056 7.184085 5.630655 4.760318 5.902261 24 C 9.063243 7.617462 5.678458 4.816680 5.815363 25 C 10.428735 9.044107 6.999572 6.188549 7.093474 26 C 11.533759 10.009440 8.122228 7.327448 8.305872 27 C 12.802693 11.334572 9.360034 8.589732 9.505044 28 C 13.076455 11.782454 9.622238 8.875556 9.660746 29 C 12.118902 10.980981 8.700756 7.966990 8.645798 30 C 10.774230 9.610000 7.357416 6.590909 7.312684 31 C 14.452295 13.192349 10.997147 10.272783 11.017274 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565652 3.814175 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677549 7.898178 6.542053 5.707944 6.866738 38 H 11.501807 9.841135 8.166758 7.374750 8.443103 39 H 13.664610 12.114041 10.239152 9.476275 10.435224 40 H 12.512523 11.523818 9.152570 8.458811 9.015589 41 H 10.079255 9.076879 6.726595 5.981324 6.579236 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801349 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380371 1.370082 0.000000 21 C 3.577179 4.712844 5.019999 4.303026 3.023204 22 C 4.541882 5.716470 6.141977 5.531508 4.326479 23 C 6.509807 7.708974 8.311270 7.857958 6.714189 24 C 6.612397 7.703788 8.076880 7.457408 6.354255 25 C 7.921759 8.924987 9.178722 8.497316 7.470781 26 C 9.045338 10.084787 10.431866 9.819785 8.784983 27 C 10.274664 11.252004 11.508862 10.852182 9.873017 28 C 10.517026 11.393834 11.480829 10.730041 9.831530 29 C 9.573852 10.386798 10.359668 9.538038 8.681082 30 C 8.245318 9.114859 9.155387 8.352700 7.427915 31 C 11.879745 12.709087 12.735154 11.964343 11.117825 32 H 5.087663 5.351759 5.605713 5.500787 5.184516 33 H 4.363745 5.517821 6.418845 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882551 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927050 2.710289 37 H 7.372278 8.578450 9.258265 8.873680 7.743907 38 H 9.086733 10.193716 10.677953 10.154970 9.078643 39 H 11.153704 12.155213 12.472539 11.858502 10.868309 40 H 9.988834 10.704920 10.538357 9.652471 8.885885 41 H 7.582838 8.384238 8.311540 7.435882 6.550048 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751001 3.027666 2.515296 1.405304 27 C 7.247257 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494866 5.571056 4.985268 3.769285 2.428571 30 C 5.125736 4.183822 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900334 10.063747 11.410332 33 H 4.675926 5.288495 6.624133 7.230808 8.677648 34 H 3.900275 4.641931 6.315938 6.646482 8.020024 35 H 6.056507 7.139845 9.260536 8.993832 10.036151 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945525 38 H 6.229894 4.866241 2.720080 2.752466 2.169807 39 H 8.181690 6.899132 5.067309 4.662574 3.411029 40 H 6.974079 6.211038 5.930414 4.636519 3.411703 41 H 4.497032 3.796025 4.084906 2.679513 2.152736 42 H 2.706201 3.891796 6.106374 5.912722 7.107879 43 H 2.760519 3.459562 5.192568 5.362191 6.677262 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546146 13.799259 14.025713 13.025318 11.694497 33 H 9.529408 10.882541 11.446184 10.754740 9.384781 34 H 9.029290 10.313605 10.695873 9.865571 8.517193 35 H 11.285613 12.318069 12.237838 11.100069 9.949171 36 H 6.272664 7.347524 7.338255 6.241002 4.938402 37 H 2.889892 4.226475 5.280085 5.317433 4.326706 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316914 9.468595 9.579064 8.554571 7.265394 43 H 7.692834 8.944016 9.302260 8.487186 7.160045 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866693 4.171588 0.000000 34 H 12.085424 5.297138 3.913835 0.000000 35 H 13.449741 6.248123 7.400137 4.270771 0.000000 36 H 8.658570 6.852048 5.458623 4.524222 5.861568 37 H 6.614817 10.736788 7.233198 7.071230 10.193280 38 H 4.586665 12.542901 9.258104 8.942278 11.559296 39 H 2.679547 14.679773 11.596375 11.124725 13.283144 40 H 2.681472 13.369762 11.384304 10.380579 11.221591 41 H 4.602936 10.954592 8.963115 7.968231 9.091462 42 H 10.904452 4.601817 3.843737 4.546296 6.153222 43 H 10.678936 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628508 2.216488 0.000000 39 H 8.348206 4.666474 2.452326 0.000000 40 H 6.562816 6.342405 4.965103 4.310772 0.000000 41 H 4.130466 4.813140 4.307689 4.963913 2.478008 42 H 2.690881 7.080205 8.492013 10.401400 8.889877 43 H 3.311284 6.023459 7.659275 9.766464 9.016694 41 42 43 41 H 0.000000 42 H 6.527408 0.000000 43 H 6.649683 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859324309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 900 537. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000516 -0.000000071 -0.000000193 2 9 -0.000000678 0.000001267 0.000000248 3 9 0.000000494 0.000000090 0.000000265 4 8 -0.000000658 0.000000098 -0.000000242 5 1 -0.000000707 0.000000325 -0.000000168 6 7 -0.000000992 -0.000000198 -0.000000548 7 7 -0.000000358 -0.000000254 -0.000000235 8 7 -0.000000496 -0.000000276 -0.000000343 9 7 0.000000243 -0.000000177 0.000000051 10 7 0.000001442 -0.000000456 0.000000414 11 6 -0.000000663 -0.000000210 -0.000000376 12 6 -0.000000881 -0.000000256 -0.000000487 13 6 -0.000000245 -0.000000343 -0.000000255 14 6 -0.000000292 0.000000043 -0.000000086 15 6 -0.000000140 0.000000266 0.000000128 16 6 -0.000000452 0.000000680 0.000000102 17 6 -0.000000388 0.000000996 0.000000262 18 6 -0.000000076 0.000000890 0.000000368 19 6 0.000000236 0.000000962 0.000000369 20 6 0.000000172 0.000000232 0.000000239 21 6 0.000000001 -0.000000061 0.000000030 22 6 -0.000000040 -0.000000078 -0.000000063 23 6 -0.000000256 -0.000000176 -0.000000254 24 6 0.000000136 -0.000000146 -0.000000078 25 6 0.000000402 -0.000000242 0.000000065 26 6 0.000000284 -0.000000322 -0.000000011 27 6 0.000000548 -0.000000363 0.000000084 28 6 0.000000941 -0.000000365 0.000000262 29 6 0.000001063 -0.000000278 0.000000338 30 6 0.000000798 -0.000000226 0.000000233 31 6 0.000001211 -0.000000398 0.000000370 32 1 -0.000000653 -0.000000141 -0.000000343 33 1 -0.000001052 -0.000000317 -0.000000587 34 1 -0.000000759 0.000000703 -0.000000028 35 1 0.000000041 0.000001256 0.000000554 36 1 0.000000313 -0.000000080 0.000000106 37 1 -0.000000431 -0.000000184 -0.000000290 38 1 -0.000000009 -0.000000321 -0.000000143 39 1 0.000000465 -0.000000422 0.000000016 40 1 0.000001355 -0.000000261 0.000000473 41 1 0.000000876 -0.000000175 0.000000312 42 1 0.000000045 -0.000000438 -0.000000167 43 1 -0.000000326 -0.000000573 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000023 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= 9.09D-13 DEPred=-8.93D-12 R=-1.02D-01 Trust test=-1.02D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.11054259D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 -0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 -0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 -0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23209 -0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D9 3.13655 -0.00000 0.00000 0.00000 0.00000 3.13655 D10 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D11 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D12 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 0.00000 0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 -0.00000 -0.00000 3.11980 D19 -0.02156 -0.00000 0.00000 -0.00000 -0.00000 -0.02156 D20 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 -0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 0.00000 0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 0.00000 0.00000 2.84588 D25 0.77109 0.00000 0.00000 0.00000 0.00000 0.77109 D26 0.01019 -0.00000 0.00000 -0.00000 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1.00913 D45 0.12436 -0.00000 0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 -0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09446 -0.00000 0.00000 -0.00002 -0.00002 -3.09448 D80 0.04734 -0.00000 0.00000 -0.00002 -0.00002 0.04732 D81 0.05649 -0.00000 0.00000 -0.00002 -0.00002 0.05647 D82 -3.08489 -0.00000 0.00000 -0.00002 -0.00002 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.007718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178118 5.331332 7.730136 2 9 0 -0.352828 7.444779 1.377618 3 9 0 2.907612 10.175719 4.807864 4 8 0 2.678600 5.922071 5.014926 5 1 0 1.729887 5.728158 4.974038 6 7 0 5.251787 6.053669 1.657565 7 7 0 4.960966 8.133043 2.522913 8 7 0 4.759210 7.181692 3.479118 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403808 1.456849 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171941 7.413916 3.174357 17 6 0 0.426764 8.133823 2.247581 18 6 0 0.414289 9.532596 2.229132 19 6 0 1.242963 10.213557 3.107060 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512158 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593917 23 6 0 1.757078 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080215 6.424617 12.164955 27 6 0 0.738666 6.893829 13.426690 28 6 0 0.581021 8.273691 13.639507 29 6 0 0.770171 9.173894 12.576471 30 6 0 1.111162 8.694468 11.319406 31 6 0 0.228218 8.761948 14.939579 32 1 0 5.478902 7.860743 0.503265 33 1 0 4.821129 5.044709 3.509830 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281988 10.036581 1.560105 36 1 0 2.512611 8.915722 6.589207 37 1 0 1.614414 4.611563 9.978876 38 1 0 1.200825 5.356507 12.025047 39 1 0 0.594850 6.199624 14.246724 40 1 0 0.648887 10.238590 12.741203 41 1 0 1.257485 9.383465 10.496456 42 1 0 4.635617 8.596736 4.966885 43 1 0 4.951821 6.938784 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844365 5.781459 5.693051 4.232077 4.848580 7 N 6.535213 5.479216 3.689145 4.038282 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706551 4.766963 4.229280 4.274542 10 N 9.379018 14.720957 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634525 5.252146 12 C 5.562148 5.710924 5.041780 3.065601 3.802653 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872275 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490211 6.637305 4.468329 4.398298 24 C 2.575641 8.621211 6.095161 4.931406 4.900137 25 C 4.010475 9.852685 7.098530 6.394726 6.340076 26 C 4.697689 10.929821 8.457951 7.343726 7.253717 27 C 6.079815 12.110947 9.474138 8.687085 8.590031 28 C 6.791824 12.325303 9.328915 9.182231 9.104394 29 C 6.343072 11.387066 8.119333 8.449463 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638157 10.574949 10.609808 10.524776 32 H 8.337912 5.911565 5.522700 5.652895 6.212153 33 H 4.987849 6.089047 5.627939 2.761432 3.488092 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267081 7.705294 5.243160 5.129183 38 H 4.404769 10.960951 8.844527 7.186479 7.080590 39 H 6.762144 12.963888 10.500013 9.468112 9.353785 40 H 7.178477 11.744781 8.248858 9.080057 9.046624 41 H 4.991981 9.460698 5.975840 6.636866 6.639392 42 H 4.933328 6.252554 2.346163 3.314522 4.083144 43 H 3.884068 6.760034 3.897253 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132017 16 C 4.560271 3.911296 3.607674 5.631022 12.997684 17 C 5.287344 4.542554 4.603622 6.676108 13.794613 18 C 5.985900 4.766270 5.095838 6.925842 13.779592 19 C 5.956204 4.300385 4.657749 6.205511 12.996908 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648915 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791440 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368628 8.378152 2.445863 5.401555 26 C 11.311271 10.533182 9.463188 3.728838 4.841880 27 C 12.632752 11.758224 10.733211 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079094 2.596654 29 C 12.208324 10.941671 10.131295 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302933 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590720 14.022348 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103006 7.856579 14.463834 36 H 6.325782 4.810590 4.210311 2.560215 9.754403 37 H 9.195345 8.898967 7.664343 3.347441 7.724825 38 H 11.152623 10.589540 9.435375 4.086546 5.639626 39 H 13.423684 12.658943 11.586530 5.835937 3.498547 40 H 12.710125 11.288969 10.584215 4.868846 3.501103 41 H 10.255144 8.880131 8.145730 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807003 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630657 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816679 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093472 26 C 11.533764 10.009447 8.122236 7.327448 8.305867 27 C 12.802698 11.334579 9.360041 8.589733 9.505039 28 C 13.076455 11.782456 9.622239 8.875555 9.660744 29 C 12.118898 10.980978 8.700752 7.966989 8.645798 30 C 10.774226 9.609996 7.357411 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272783 11.017272 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405670 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542054 5.707944 6.866737 38 H 11.501818 9.841147 8.166771 7.374752 8.443096 39 H 13.664618 12.114051 10.239162 9.476276 10.435218 40 H 12.512515 11.523812 9.152562 8.458809 9.015591 41 H 10.079246 9.076871 6.726584 5.981322 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716469 6.141975 5.531506 4.326478 23 C 6.509805 7.708971 8.311266 7.857956 6.714187 24 C 6.612394 7.703784 8.076876 7.457405 6.354253 25 C 7.921756 8.924983 9.178717 8.497312 7.470779 26 C 9.045329 10.084775 10.431854 9.819776 8.784979 27 C 10.274656 11.251993 11.508850 10.852173 9.873012 28 C 10.517023 11.393829 11.480824 10.730036 9.831527 29 C 9.573854 10.386801 10.359669 9.538038 8.681081 30 C 8.245321 9.114863 9.155390 8.352701 7.427914 31 C 11.879741 12.709082 12.735148 11.964338 11.117822 32 H 5.087662 5.351758 5.605713 5.500787 5.184516 33 H 4.363743 5.517820 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578446 9.258261 8.873678 7.743905 38 H 9.086719 10.193698 10.677936 10.154959 9.078637 39 H 11.153692 12.155196 12.472523 11.858491 10.868303 40 H 9.988839 10.704928 10.538364 9.652474 8.885885 41 H 7.582847 8.384249 8.311550 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482924 5.720693 6.185536 5.512322 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641502 5.713340 4.237748 32 H 6.657931 7.857741 9.900335 10.063748 11.410332 33 H 4.675926 5.288496 6.624136 7.230811 8.677651 34 H 3.900275 4.641930 6.315936 6.646479 8.020022 35 H 6.056507 7.139843 9.260532 8.993828 10.036146 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106376 5.912724 7.107881 43 H 2.760519 3.459563 5.192572 5.362195 6.677265 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546152 13.799264 14.025713 13.025315 11.694492 33 H 9.529416 10.882548 11.446187 10.754738 9.384778 34 H 9.029281 10.313597 10.695871 9.865574 8.517196 35 H 11.285598 12.318055 12.237832 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316922 9.468602 9.579065 8.554565 7.265388 43 H 7.692846 8.944027 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085421 5.297138 3.913834 0.000000 35 H 13.449734 6.248123 7.400136 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071228 10.193276 38 H 4.586665 12.542910 9.258117 8.942265 11.559275 39 H 2.679547 14.679780 11.596385 11.124714 13.283124 40 H 2.681472 13.369755 11.384298 10.380586 11.221600 41 H 4.602936 10.954584 8.963107 7.968241 9.091475 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678939 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342407 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690880 7.080207 8.492028 10.401412 8.889867 43 H 3.311284 6.023462 7.659295 9.766479 9.016684 41 42 43 41 H 0.000000 42 H 6.527394 0.000000 43 H 6.649668 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860184199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000020 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3259 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000500 -0.000000112 -0.000000266 2 9 -0.000000659 0.000001295 0.000000270 3 9 0.000000393 0.000000006 0.000000166 4 8 -0.000000659 0.000000049 -0.000000253 5 1 -0.000000691 0.000000350 -0.000000157 6 7 -0.000001005 -0.000000225 -0.000000478 7 7 -0.000000340 -0.000000210 -0.000000287 8 7 -0.000000507 -0.000000312 -0.000000331 9 7 0.000000245 -0.000000171 0.000000056 10 7 0.000001434 -0.000000446 0.000000442 11 6 -0.000000669 -0.000000158 -0.000000370 12 6 -0.000000866 -0.000000316 -0.000000520 13 6 -0.000000241 -0.000000343 -0.000000243 14 6 -0.000000278 0.000000001 -0.000000069 15 6 -0.000000174 0.000000442 0.000000076 16 6 -0.000000483 0.000000684 0.000000080 17 6 -0.000000418 0.000000902 0.000000235 18 6 -0.000000032 0.000000979 0.000000391 19 6 0.000000325 0.000000737 0.000000479 20 6 0.000000212 0.000000379 0.000000265 21 6 0.000000009 -0.000000045 -0.000000010 22 6 -0.000000041 -0.000000033 -0.000000072 23 6 -0.000000278 -0.000000144 -0.000000173 24 6 0.000000115 -0.000000182 -0.000000017 25 6 0.000000405 -0.000000252 0.000000073 26 6 0.000000298 -0.000000298 -0.000000039 27 6 0.000000568 -0.000000396 0.000000071 28 6 0.000000940 -0.000000333 0.000000249 29 6 0.000001054 -0.000000269 0.000000308 30 6 0.000000782 -0.000000245 0.000000254 31 6 0.000001215 -0.000000404 0.000000364 32 1 -0.000000652 -0.000000140 -0.000000346 33 1 -0.000001054 -0.000000297 -0.000000594 34 1 -0.000000754 0.000000690 -0.000000028 35 1 0.000000020 0.000001264 0.000000537 36 1 0.000000314 -0.000000062 0.000000105 37 1 -0.000000434 -0.000000198 -0.000000280 38 1 0.000000000 -0.000000324 -0.000000140 39 1 0.000000469 -0.000000424 0.000000029 40 1 0.000001348 -0.000000270 0.000000475 41 1 0.000000870 -0.000000171 0.000000308 42 1 0.000000044 -0.000000424 -0.000000167 43 1 -0.000000326 -0.000000573 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000485 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 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= -1.64D-11 DEPred=-1.01D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.53309875D-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= 6.93031837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 -0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 -0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 -0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 -0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 -0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D5 -2.91127 0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 -0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 -0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11045 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00000 0.00000 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87320 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11131 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 -0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00005 0.00005 -3.09443 D80 0.04732 0.00000 0.00000 0.00005 0.00005 0.04737 D81 0.05647 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08492 0.00000 0.00000 0.00006 0.00006 -3.08486 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000035 0.000004 NO Predicted change in Energy=-4.700977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178098 5.331333 7.730132 2 9 0 -0.352820 7.444806 1.377603 3 9 0 2.907624 10.175719 4.807866 4 8 0 2.678581 5.922073 5.014922 5 1 0 1.729868 5.728166 4.974033 6 7 0 5.251784 6.053654 1.657573 7 7 0 4.960974 8.133028 2.522920 8 7 0 4.759207 7.181679 3.479125 9 7 0 1.858166 7.717756 8.755143 10 7 0 -0.058485 9.158444 15.995534 11 6 0 5.252198 7.403792 1.456857 12 6 0 4.934362 5.954315 2.939272 13 6 0 4.383979 7.547942 4.830525 14 6 0 2.867206 7.325246 5.116053 15 6 0 1.980876 8.110983 4.082103 16 6 0 1.171941 7.413930 3.174349 17 6 0 0.426773 8.133843 2.247570 18 6 0 0.414309 9.532616 2.229121 19 6 0 1.242984 10.213570 3.107055 20 6 0 2.014235 9.506329 3.991424 21 6 0 2.512149 7.838987 6.463632 22 6 0 2.175581 7.115837 7.593915 23 6 0 1.757063 5.490076 9.365800 24 6 0 1.630331 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080278 6.424620 12.164969 27 6 0 0.738732 6.893831 13.426706 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770114 9.173887 12.576461 30 6 0 1.111102 8.694464 11.319394 31 6 0 0.228227 8.761943 14.939585 32 1 0 5.478917 7.860726 0.503274 33 1 0 4.821111 5.044696 3.509836 34 1 0 1.144093 6.332388 3.136361 35 1 0 -0.281960 10.036607 1.560091 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614392 4.611565 9.978872 38 1 0 1.200939 5.356515 12.025071 39 1 0 0.594966 6.199628 14.246751 40 1 0 0.648784 10.238580 12.741184 41 1 0 1.257377 9.383458 10.496434 42 1 0 4.635618 8.596723 4.966891 43 1 0 4.951808 6.938769 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704377 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496527 4.603852 0.969190 0.000000 6 N 6.844360 5.781459 5.693053 4.232077 4.848582 7 N 6.535209 5.479215 3.689147 4.038281 4.715015 8 N 5.306314 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706559 4.766963 4.229280 4.274543 10 N 9.379017 14.720975 11.618802 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562143 5.710925 5.041782 3.065601 3.802654 13 C 4.264621 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109278 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143028 2.381706 3.644191 5.091526 4.872276 19 C 6.788484 3.633683 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998011 23 C 1.696432 8.490222 6.637304 4.468328 4.398300 24 C 2.575641 8.621223 6.095162 4.931405 4.900139 25 C 4.010474 9.852700 7.098531 6.394726 6.340078 26 C 4.697688 10.929859 8.457949 7.343725 7.253728 27 C 6.079814 12.110985 9.474138 8.687084 8.590041 28 C 6.791822 12.325320 9.328919 9.182231 9.104396 29 C 6.343071 11.387060 8.119340 8.449462 8.401847 30 C 5.033084 10.126398 6.915317 7.063251 7.031742 31 C 8.218716 13.638175 10.574954 10.609808 10.524777 32 H 8.337908 5.911565 5.522703 5.652895 6.212155 33 H 4.987843 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267093 7.705294 5.243160 5.129185 38 H 4.404767 10.961008 8.844521 7.186478 7.080609 39 H 6.762142 12.963940 10.500011 9.468112 9.353800 40 H 7.178476 11.744759 8.248869 9.080057 9.046613 41 H 4.991981 9.460665 5.975851 6.636865 6.639376 42 H 4.933324 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044815 0.000000 10 N 15.601789 14.413805 13.556485 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577397 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670246 12.123805 14 C 4.389105 3.429390 2.505956 3.796735 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132024 16 C 4.560272 3.911296 3.607674 5.631028 12.997695 17 C 5.287344 4.542553 4.603621 6.676115 13.794629 18 C 5.985901 4.766269 5.095837 6.925850 13.779610 19 C 5.956205 4.300385 4.657749 6.205517 12.996924 20 C 5.277267 3.567314 3.633363 5.090813 12.186709 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930313 23 C 8.482185 8.004702 6.821095 2.312073 7.791438 24 C 8.896544 8.058385 7.012671 1.343980 6.877137 25 C 10.320427 9.368625 8.378147 2.445863 5.401555 26 C 11.311253 10.533165 9.463168 3.728837 4.841880 27 C 12.632736 11.758210 10.733194 4.873960 3.516092 28 C 13.050339 11.949156 11.040069 5.079094 2.596654 29 C 12.208330 10.941681 10.131303 4.231625 3.518079 30 C 10.838354 9.618455 8.778782 2.843844 4.842468 31 C 14.456237 13.302932 12.424539 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590716 14.022341 34 H 4.374658 4.264645 3.729321 5.830939 13.220859 35 H 6.818779 5.660301 6.103006 7.856588 14.463856 36 H 6.325783 4.810592 4.210312 2.560215 9.754406 37 H 9.195339 8.898963 7.664337 3.347441 7.724820 38 H 11.152594 10.589512 9.435343 4.086543 5.639627 39 H 13.423660 12.658921 11.586505 5.835936 3.498547 40 H 12.710139 11.288988 10.584232 4.868848 3.501103 41 H 10.255162 8.880154 8.145752 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806994 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563715 2.581085 3.655277 23 C 8.856052 7.184080 5.630651 4.760317 5.902263 24 C 9.063240 7.617458 5.678453 4.816679 5.815366 25 C 10.428732 9.044103 6.999568 6.188548 7.093477 26 C 11.533748 10.009427 8.122214 7.327446 8.305879 27 C 12.802684 11.334561 9.360023 8.589731 9.505051 28 C 13.076452 11.782450 9.622234 8.875556 9.660751 29 C 12.118907 10.980984 8.700761 7.966992 8.645798 30 C 10.774235 9.610004 7.357422 6.590910 7.312684 31 C 14.452294 13.192345 10.997143 10.272784 11.017279 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898173 6.542049 5.707943 6.866741 38 H 11.501790 9.841115 8.166737 7.374746 8.443112 39 H 13.664597 12.114025 10.239135 9.476272 10.435234 40 H 12.512533 11.523826 9.152581 8.458814 9.015588 41 H 10.079266 9.076890 6.726610 5.981328 6.579231 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.020000 4.303027 3.023204 22 C 4.541885 5.716474 6.141980 5.531510 4.326480 23 C 6.509812 7.708980 8.311276 7.857963 6.714191 24 C 6.612402 7.703794 8.076887 7.457413 6.354258 25 C 7.921765 8.924996 9.178730 8.497323 7.470785 26 C 9.045352 10.084806 10.431885 9.819798 8.784990 27 C 10.274678 11.252023 11.508881 10.852196 9.873025 28 C 10.517033 11.393843 11.480840 10.730050 9.831535 29 C 9.573851 10.386797 10.359668 9.538040 8.681084 30 C 8.245316 9.114856 9.155385 8.352700 7.427915 31 C 11.879752 12.709098 12.735166 11.964352 11.117831 32 H 5.087663 5.351759 5.605713 5.500789 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372282 8.578456 9.258271 8.873685 7.743909 38 H 9.086753 10.193743 10.677979 10.154987 9.078651 39 H 11.153722 12.155238 12.472565 11.858520 10.868318 40 H 9.988828 10.704912 10.538350 9.652468 8.885885 41 H 7.582827 8.384223 8.311526 7.435874 6.550045 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027666 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125738 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900331 10.063745 11.410329 33 H 4.675926 5.288493 6.624128 7.230804 8.677643 34 H 3.900276 4.641934 6.315943 6.646486 8.020030 35 H 6.056509 7.139849 9.260543 8.993840 10.036162 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229891 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211039 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912718 7.107875 43 H 2.760518 3.459558 5.192561 5.362185 6.677255 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457490 1.432848 2.459206 3.726902 32 H 12.546137 13.799251 14.025711 13.025324 11.694502 33 H 9.529394 10.882529 11.446179 10.754742 9.384784 34 H 9.029304 10.313619 10.695880 9.865569 8.517189 35 H 11.285636 12.318093 12.237852 11.100070 9.949169 36 H 6.272663 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226474 5.280082 5.317430 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316899 9.468582 9.579061 8.554578 7.265402 43 H 7.692814 8.943998 9.302253 8.487191 7.160052 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866688 4.171588 0.000000 34 H 12.085430 5.297138 3.913835 0.000000 35 H 13.449755 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852049 5.458623 4.524222 5.861568 37 H 6.614814 10.736785 7.233192 7.071235 10.193287 38 H 4.586665 12.542885 9.258083 8.942299 11.559328 39 H 2.679547 14.679761 11.596358 11.124744 13.283175 40 H 2.681472 13.369772 11.384311 10.380572 11.221583 41 H 4.602936 10.954604 8.963125 7.968220 9.091446 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678930 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628504 2.216489 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562821 6.342402 4.965103 4.310772 0.000000 41 H 4.130473 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491989 10.401382 8.889892 43 H 3.311284 6.023452 7.659243 9.766438 9.016708 41 42 43 41 H 0.000000 42 H 6.527428 0.000000 43 H 6.649703 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858699177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000050 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2920 2752. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3228 1000. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000495 -0.000000100 -0.000000266 2 9 -0.000000659 0.000001295 0.000000274 3 9 0.000000434 0.000000048 0.000000207 4 8 -0.000000635 0.000000090 -0.000000250 5 1 -0.000000729 0.000000320 -0.000000172 6 7 -0.000000995 -0.000000201 -0.000000549 7 7 -0.000000369 -0.000000238 -0.000000239 8 7 -0.000000480 -0.000000270 -0.000000334 9 7 0.000000240 -0.000000088 0.000000030 10 7 0.000001445 -0.000000453 0.000000425 11 6 -0.000000662 -0.000000229 -0.000000354 12 6 -0.000000886 -0.000000252 -0.000000508 13 6 -0.000000255 -0.000000340 -0.000000279 14 6 -0.000000269 0.000000055 -0.000000137 15 6 -0.000000212 0.000000327 0.000000059 16 6 -0.000000441 0.000000694 0.000000128 17 6 -0.000000364 0.000001049 0.000000273 18 6 -0.000000013 0.000000994 0.000000451 19 6 0.000000192 0.000000625 0.000000328 20 6 0.000000206 0.000000363 0.000000256 21 6 0.000000027 -0.000000023 -0.000000030 22 6 -0.000000056 -0.000000118 -0.000000024 23 6 -0.000000272 -0.000000197 -0.000000203 24 6 0.000000138 -0.000000192 -0.000000014 25 6 0.000000397 -0.000000230 0.000000062 26 6 0.000000280 -0.000000316 0.000000020 27 6 0.000000541 -0.000000345 0.000000085 28 6 0.000000940 -0.000000353 0.000000280 29 6 0.000001063 -0.000000296 0.000000364 30 6 0.000000791 -0.000000209 0.000000244 31 6 0.000001219 -0.000000418 0.000000318 32 1 -0.000000655 -0.000000142 -0.000000338 33 1 -0.000001050 -0.000000325 -0.000000586 34 1 -0.000000758 0.000000698 -0.000000034 35 1 0.000000058 0.000001243 0.000000572 36 1 0.000000308 -0.000000048 0.000000123 37 1 -0.000000436 -0.000000217 -0.000000272 38 1 -0.000000018 -0.000000338 -0.000000146 39 1 0.000000463 -0.000000422 0.000000012 40 1 0.000001361 -0.000000262 0.000000472 41 1 0.000000883 -0.000000168 0.000000305 42 1 0.000000046 -0.000000428 -0.000000163 43 1 -0.000000325 -0.000000582 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000486 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 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= -8.64D-12 DEPred=-4.70D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.70656046D-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= 6.93031835D-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 3.38204 0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 -0.00000 -0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 -0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 -0.00000 -0.00000 1.86402 A27 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A28 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A29 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07168 -0.00000 0.00000 -0.00000 -0.00000 2.07168 A33 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 0.00000 0.00000 0.00000 0.00000 2.13102 A36 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A38 2.14588 -0.00000 0.00000 -0.00000 -0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 -0.00000 0.00000 -0.00000 -0.00000 2.14527 A43 2.23783 0.00000 0.00000 0.00000 0.00000 2.23783 A44 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 A45 2.00940 -0.00000 0.00000 -0.00000 -0.00000 2.00940 A46 1.96122 0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12765 -0.00000 0.00000 -0.00000 -0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A51 2.23208 0.00000 0.00000 0.00000 0.00000 2.23209 A52 1.99638 -0.00000 0.00000 -0.00000 -0.00000 1.99638 A53 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A54 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 A55 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A56 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A57 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A58 2.10686 -0.00000 0.00000 0.00000 0.00000 2.10686 A59 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A60 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A62 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A63 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A64 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 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D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00001 0.00001 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09443 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04737 -0.00000 0.00000 -0.00006 -0.00006 0.04732 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05647 D82 -3.08486 -0.00000 0.00000 -0.00006 -0.00006 -3.08492 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-5.049881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178119 5.331331 7.730136 2 9 0 -0.352829 7.444779 1.377619 3 9 0 2.907612 10.175719 4.807864 4 8 0 2.678601 5.922071 5.014926 5 1 0 1.729888 5.728158 4.974038 6 7 0 5.251786 6.053670 1.657565 7 7 0 4.960965 8.133043 2.522912 8 7 0 4.759211 7.181692 3.479118 9 7 0 1.858174 7.717754 8.755144 10 7 0 -0.058498 9.158451 15.995527 11 6 0 5.252190 7.403808 1.456848 12 6 0 4.934371 5.954329 2.939266 13 6 0 4.383985 7.547953 4.830520 14 6 0 2.867215 7.325246 5.116054 15 6 0 1.980875 8.110976 4.082107 16 6 0 1.171940 7.413915 3.174358 17 6 0 0.426763 8.133822 2.247582 18 6 0 0.414288 9.532595 2.229132 19 6 0 1.242962 10.213556 3.107061 20 6 0 2.014223 9.506322 3.991426 21 6 0 2.512159 7.838986 6.463634 22 6 0 2.175594 7.115835 7.593918 23 6 0 1.757079 5.490074 9.365803 24 6 0 1.630339 6.838444 9.745694 25 6 0 1.269885 7.315619 11.094898 26 6 0 1.080213 6.424617 12.164954 27 6 0 0.738663 6.893829 13.426690 28 6 0 0.581020 8.273692 13.639507 29 6 0 0.770173 9.173894 12.576471 30 6 0 1.111164 8.694468 11.319406 31 6 0 0.228217 8.761949 14.939579 32 1 0 5.478901 7.860743 0.503264 33 1 0 4.821130 5.044710 3.509831 34 1 0 1.144100 6.332374 3.136371 35 1 0 -0.281989 10.036580 1.560106 36 1 0 2.512612 8.915723 6.589207 37 1 0 1.614415 4.611563 9.978876 38 1 0 1.200821 5.356507 12.025046 39 1 0 0.594846 6.199624 14.246723 40 1 0 0.648891 10.238590 12.741204 41 1 0 1.257489 9.383465 10.496457 42 1 0 4.635618 8.596737 4.966884 43 1 0 4.951822 6.938785 5.537271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157292 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844364 5.781459 5.693051 4.232077 4.848579 7 N 6.535213 5.479216 3.689145 4.038281 4.715014 8 N 5.306319 5.533395 3.762736 2.876506 3.677546 9 N 2.616872 7.706550 4.766963 4.229280 4.274542 10 N 9.379018 14.720956 11.618798 11.770279 11.680687 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562148 5.710925 5.041780 3.065600 3.802652 13 C 4.264626 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590582 3.633765 2.376705 2.479572 2.556630 16 C 5.109273 2.356723 3.648076 2.807724 2.528227 17 C 6.401531 1.356238 4.108405 4.197714 3.862502 18 C 7.143022 2.381705 3.644191 5.091526 4.872274 19 C 6.788480 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718891 4.202480 2.886050 2.998011 23 C 1.696432 8.490210 6.637305 4.468329 4.398298 24 C 2.575641 8.621210 6.095162 4.931406 4.900137 25 C 4.010475 9.852684 7.098530 6.394726 6.340076 26 C 4.697689 10.929819 8.457951 7.343726 7.253717 27 C 6.079815 12.110945 9.474138 8.687085 8.590031 28 C 6.791824 12.325302 9.328915 9.182231 9.104394 29 C 6.343072 11.387065 8.119333 8.449463 8.401853 30 C 5.033084 10.126407 6.915310 7.063251 7.031750 31 C 8.218717 13.638156 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987849 6.089048 5.627939 2.761432 3.488091 34 H 4.813934 2.563484 4.546995 2.460083 2.021199 35 H 8.140072 2.599184 4.554211 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267080 7.705295 5.243160 5.129183 38 H 4.404770 10.960949 8.844528 7.186479 7.080590 39 H 6.762144 12.963886 10.500014 9.468113 9.353785 40 H 7.178477 11.744781 8.248858 9.080057 9.046625 41 H 4.991981 9.460699 5.975840 6.636866 6.639393 42 H 4.933329 6.252554 2.346162 3.314522 4.083144 43 H 3.884069 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041232 6.974274 6.044818 0.000000 10 N 15.601793 14.413807 13.556489 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340889 13 C 3.612977 2.449549 1.449561 4.670250 12.123809 14 C 4.389104 3.429389 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132016 16 C 4.560271 3.911296 3.607674 5.631022 12.997683 17 C 5.287344 4.542554 4.603622 6.676107 13.794612 18 C 5.985901 4.766270 5.095838 6.925842 13.779591 19 C 5.956204 4.300385 4.657749 6.205510 12.996908 20 C 5.277266 3.567313 3.633362 5.090809 12.186699 21 C 5.813021 4.648916 3.793233 2.386087 9.960233 22 C 6.769892 5.874360 4.859114 1.345923 8.930313 23 C 8.482191 8.004707 6.821102 2.312073 7.791441 24 C 8.896549 8.058389 7.012676 1.343980 6.877137 25 C 10.320432 9.368629 8.378152 2.445863 5.401555 26 C 11.311271 10.533183 9.463189 3.728838 4.841880 27 C 12.632753 11.758225 10.733212 4.873961 3.516092 28 C 13.050344 11.949158 11.040074 5.079093 2.596654 29 C 12.208324 10.941671 10.131294 4.231623 3.518079 30 C 10.838346 9.618445 8.778773 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012416 16.503244 33 H 2.152755 3.245206 2.138100 6.590720 14.022348 34 H 4.374658 4.264646 3.729322 5.830933 13.220849 35 H 6.818779 5.660302 6.103007 7.856579 14.463832 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195344 8.898967 7.664343 3.347441 7.724825 38 H 11.152624 10.589542 9.435376 4.086546 5.639626 39 H 13.423684 12.658944 11.586531 5.835937 3.498547 40 H 12.710124 11.288968 10.584214 4.868845 3.501103 41 H 10.255143 8.880130 8.145729 2.483462 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531242 11.807004 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042467 3.616361 2.579148 1.401527 17 C 4.943979 5.054418 4.761766 3.851978 2.404426 18 C 5.341671 5.808565 5.144368 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717092 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534052 3.563718 2.581085 3.655275 23 C 8.856057 7.184087 5.630658 4.760318 5.902259 24 C 9.063244 7.617464 5.678460 4.816680 5.815361 25 C 10.428736 9.044109 6.999574 6.188548 7.093471 26 C 11.533765 10.009447 8.122237 7.327449 8.305867 27 C 12.802699 11.334579 9.360042 8.589733 9.505038 28 C 13.076456 11.782456 9.622240 8.875555 9.660743 29 C 12.118898 10.980978 8.700752 7.966988 8.645797 30 C 10.774226 9.609996 7.357411 6.590907 7.312685 31 C 14.452296 13.192351 10.997148 10.272782 11.017271 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011013 5.287423 2.909607 2.196711 2.686245 37 H 9.677551 7.898180 6.542055 5.707944 6.866736 38 H 11.501819 9.841148 8.166773 7.374752 8.443096 39 H 13.664619 12.114051 10.239163 9.476276 10.435217 40 H 12.512515 11.523811 9.152561 8.458808 9.015591 41 H 10.079246 9.076870 6.726583 5.981322 6.579240 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303025 3.023204 22 C 4.541881 5.716468 6.141974 5.531506 4.326478 23 C 6.509804 7.708970 8.311266 7.857955 6.714187 24 C 6.612394 7.703783 8.076876 7.457405 6.354253 25 C 7.921756 8.924982 9.178716 8.497312 7.470779 26 C 9.045328 10.084773 10.431852 9.819775 8.784978 27 C 10.274655 11.251991 11.508848 10.852172 9.873012 28 C 10.517022 11.393828 11.480823 10.730036 9.831526 29 C 9.573854 10.386800 10.359669 9.538038 8.681081 30 C 8.245321 9.114862 9.155390 8.352701 7.427914 31 C 11.879741 12.709081 12.735147 11.964337 11.117821 32 H 5.087662 5.351758 5.605713 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372274 8.578446 9.258261 8.873678 7.743905 38 H 9.086718 10.193696 10.677934 10.154958 9.078636 39 H 11.153691 12.155195 12.472521 11.858490 10.868302 40 H 9.988839 10.704928 10.538364 9.652474 8.885885 41 H 7.582847 8.384250 8.311551 7.435888 6.550050 42 H 4.075448 5.032231 5.117689 4.193228 2.941186 43 H 4.482925 5.720693 6.185536 5.512322 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046153 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808138 2.488159 1.405995 31 C 8.826658 7.775648 6.641503 5.713340 4.237748 32 H 6.657931 7.857741 9.900335 10.063749 11.410333 33 H 4.675926 5.288496 6.624136 7.230811 8.677650 34 H 3.900275 4.641930 6.315935 6.646479 8.020021 35 H 6.056507 7.139843 9.260531 8.993827 10.036145 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229897 4.866243 2.720080 2.752466 2.169807 39 H 8.181691 6.899133 5.067309 4.662575 3.411029 40 H 6.974077 6.211037 5.930415 4.636519 3.411703 41 H 4.497029 3.796023 4.084906 2.679513 2.152736 42 H 2.706201 3.891798 6.106376 5.912725 7.107881 43 H 2.760519 3.459564 5.192572 5.362195 6.677266 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726601 2.457490 1.432848 2.459206 3.726902 32 H 12.546152 13.799265 14.025714 13.025314 11.694492 33 H 9.529416 10.882549 11.446187 10.754738 9.384778 34 H 9.029280 10.313596 10.695870 9.865574 8.517196 35 H 11.285597 12.318053 12.237831 11.100071 9.949175 36 H 6.272665 7.347524 7.338254 6.240999 4.938399 37 H 2.889892 4.226476 5.280087 5.317435 4.326708 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161170 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316924 9.468603 9.579066 8.554565 7.265387 43 H 7.692848 8.944028 9.302263 8.487181 7.160039 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866696 4.171588 0.000000 34 H 12.085420 5.297138 3.913834 0.000000 35 H 13.449732 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736789 7.233200 7.071228 10.193275 38 H 4.586665 12.542911 9.258118 8.942263 11.559273 39 H 2.679547 14.679781 11.596386 11.124712 13.283122 40 H 2.681472 13.369754 11.384297 10.380586 11.221600 41 H 4.602936 10.954583 8.963106 7.968241 9.091475 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678940 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628511 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562812 6.342408 4.965103 4.310772 0.000000 41 H 4.130462 4.813142 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492030 10.401413 8.889866 43 H 3.311283 6.023462 7.659297 9.766481 9.016683 41 42 43 41 H 0.000000 42 H 6.527393 0.000000 43 H 6.649667 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098729 0.0578064 0.0546326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860274670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000051 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2298 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2541 1389. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 6 cycles NFock= 6 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 -0.000000504 -0.000000105 -0.000000247 2 9 -0.000000661 0.000001292 0.000000274 3 9 0.000000486 0.000000073 0.000000245 4 8 -0.000000659 0.000000078 -0.000000242 5 1 -0.000000698 0.000000339 -0.000000154 6 7 -0.000000997 -0.000000211 -0.000000511 7 7 -0.000000339 -0.000000250 -0.000000259 8 7 -0.000000515 -0.000000292 -0.000000330 9 7 0.000000248 -0.000000153 0.000000059 10 7 0.000001439 -0.000000457 0.000000416 11 6 -0.000000666 -0.000000166 -0.000000392 12 6 -0.000000867 -0.000000286 -0.000000499 13 6 -0.000000239 -0.000000365 -0.000000250 14 6 -0.000000263 0.000000018 -0.000000108 15 6 -0.000000167 0.000000357 0.000000093 16 6 -0.000000491 0.000000693 0.000000062 17 6 -0.000000390 0.000000974 0.000000250 18 6 -0.000000011 0.000000983 0.000000407 19 6 0.000000269 0.000000687 0.000000413 20 6 0.000000110 0.000000358 0.000000203 21 6 0.000000009 -0.000000068 -0.000000011 22 6 -0.000000047 -0.000000049 -0.000000055 23 6 -0.000000275 -0.000000155 -0.000000185 24 6 0.000000107 -0.000000187 -0.000000040 25 6 0.000000407 -0.000000251 0.000000081 26 6 0.000000297 -0.000000315 -0.000000039 27 6 0.000000569 -0.000000405 0.000000078 28 6 0.000000943 -0.000000362 0.000000234 29 6 0.000001053 -0.000000249 0.000000299 30 6 0.000000792 -0.000000240 0.000000230 31 6 0.000001200 -0.000000373 0.000000436 32 1 -0.000000653 -0.000000140 -0.000000348 33 1 -0.000001055 -0.000000304 -0.000000588 34 1 -0.000000755 0.000000701 -0.000000020 35 1 0.000000031 0.000001247 0.000000555 36 1 0.000000314 -0.000000048 0.000000104 37 1 -0.000000431 -0.000000194 -0.000000279 38 1 0.000000002 -0.000000323 -0.000000146 39 1 0.000000466 -0.000000423 0.000000028 40 1 0.000001349 -0.000000262 0.000000477 41 1 0.000000871 -0.000000172 0.000000309 42 1 0.000000046 -0.000000427 -0.000000164 43 1 -0.000000325 -0.000000570 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000485 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 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= 1.32D-11 DEPred=-5.05D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.37700559D-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= 6.93031837D-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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 -0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 -0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 -0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 -0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A18 1.91766 -0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23209 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 -0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 0.00000 0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 0.00000 0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 0.00000 0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 -0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 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-3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 -0.00000 -0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01318 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09448 0.00000 0.00000 0.00005 0.00005 -3.09444 D80 0.04732 0.00000 0.00000 0.00004 0.00004 0.04736 D81 0.05647 0.00000 0.00000 0.00005 0.00005 0.05651 D82 -3.08492 0.00000 0.00000 0.00005 0.00005 -3.08487 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.225211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178102 5.331332 7.730133 2 9 0 -0.352821 7.444800 1.377606 3 9 0 2.907622 10.175719 4.807866 4 8 0 2.678585 5.922072 5.014923 5 1 0 1.729872 5.728164 4.974034 6 7 0 5.251785 6.053657 1.657571 7 7 0 4.960972 8.133032 2.522918 8 7 0 4.759208 7.181681 3.479123 9 7 0 1.858167 7.717755 8.755143 10 7 0 -0.058488 9.158446 15.995533 11 6 0 5.252196 7.403796 1.456856 12 6 0 4.934364 5.954318 2.939271 13 6 0 4.383980 7.547944 4.830524 14 6 0 2.867208 7.325246 5.116053 15 6 0 1.980876 8.110982 4.082104 16 6 0 1.171941 7.413927 3.174351 17 6 0 0.426771 8.133839 2.247573 18 6 0 0.414305 9.532612 2.229124 19 6 0 1.242980 10.213567 3.107056 20 6 0 2.014232 9.506328 3.991424 21 6 0 2.512151 7.838987 6.463633 22 6 0 2.175584 7.115837 7.593916 23 6 0 1.757066 5.490075 9.365801 24 6 0 1.630333 6.838446 9.745693 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080265 6.424620 12.164966 27 6 0 0.738718 6.893831 13.426703 28 6 0 0.581025 8.273689 13.639510 29 6 0 0.770126 9.173889 12.576463 30 6 0 1.111115 8.694465 11.319397 31 6 0 0.228225 8.761944 14.939584 32 1 0 5.478914 7.860730 0.503272 33 1 0 4.821115 5.044699 3.509835 34 1 0 1.144094 6.332385 3.136363 35 1 0 -0.281966 10.036601 1.560094 36 1 0 2.512608 8.915723 6.589206 37 1 0 1.614396 4.611564 9.978873 38 1 0 1.200915 5.356513 12.025066 39 1 0 0.594942 6.199628 14.246746 40 1 0 0.648805 10.238582 12.741188 41 1 0 1.257400 9.383459 10.496438 42 1 0 4.635618 8.596726 4.966890 43 1 0 4.951811 6.938772 5.537277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157298 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820366 4.496526 4.603852 0.969190 0.000000 6 N 6.844361 5.781459 5.693053 4.232077 4.848582 7 N 6.535210 5.479216 3.689147 4.038282 4.715015 8 N 5.306315 5.533394 3.762737 2.876506 3.677547 9 N 2.616872 7.706558 4.766963 4.229280 4.274543 10 N 9.379017 14.720971 11.618801 11.770279 11.680689 11 C 7.286918 5.605728 4.940633 4.634525 5.252148 12 C 5.562144 5.710925 5.041781 3.065601 3.802654 13 C 4.264622 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867370 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556631 16 C 5.109277 2.356723 3.648076 2.807724 2.528229 17 C 6.401536 1.356238 4.108405 4.197714 3.862504 18 C 7.143027 2.381705 3.644191 5.091526 4.872276 19 C 6.788484 3.633682 2.380172 4.910993 4.882777 20 C 5.606726 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850736 2.891069 2.408531 2.699340 22 C 1.789697 6.718895 4.202480 2.886050 2.998011 23 C 1.696432 8.490220 6.637304 4.468328 4.398300 24 C 2.575641 8.621220 6.095162 4.931405 4.900139 25 C 4.010474 9.852697 7.098531 6.394726 6.340077 26 C 4.697688 10.929851 8.457949 7.343725 7.253726 27 C 6.079814 12.110977 9.474138 8.687085 8.590039 28 C 6.791823 12.325316 9.328918 9.182231 9.104395 29 C 6.343071 11.387061 8.119338 8.449462 8.401848 30 C 5.033084 10.126400 6.915315 7.063251 7.031744 31 C 8.218716 13.638171 10.574953 10.609808 10.524777 32 H 8.337909 5.911565 5.522702 5.652896 6.212155 33 H 4.987845 6.089048 5.627940 2.761432 3.488093 34 H 4.813938 2.563484 4.546995 2.460083 2.021201 35 H 8.140078 2.599184 4.554212 6.134334 5.853641 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427480 9.267090 7.705294 5.243160 5.129185 38 H 4.404768 10.960996 8.844522 7.186478 7.080605 39 H 6.762143 12.963929 10.500011 9.468113 9.353797 40 H 7.178476 11.744763 8.248867 9.080057 9.046615 41 H 4.991981 9.460672 5.975849 6.636865 6.639379 42 H 4.933325 6.252553 2.346163 3.314522 4.083144 43 H 3.884062 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041230 6.974272 6.044816 0.000000 10 N 15.601790 14.413806 13.556486 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.054999 15.577397 12 C 1.324152 2.218299 1.352236 6.811539 14.340885 13 C 3.612977 2.449549 1.449561 4.670247 12.123806 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691160 12.132023 16 C 4.560272 3.911296 3.607674 5.631027 12.997693 17 C 5.287344 4.542554 4.603621 6.676114 13.794626 18 C 5.985901 4.766270 5.095838 6.925848 13.779607 19 C 5.956205 4.300385 4.657749 6.205515 12.996920 20 C 5.277267 3.567314 3.633363 5.090812 12.186706 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769891 5.874358 4.859112 1.345923 8.930313 23 C 8.482186 8.004703 6.821097 2.312073 7.791439 24 C 8.896545 8.058386 7.012672 1.343980 6.877137 25 C 10.320428 9.368626 8.378148 2.445863 5.401555 26 C 11.311257 10.533169 9.463173 3.728837 4.841880 27 C 12.632740 11.758213 10.733198 4.873960 3.516092 28 C 13.050341 11.949156 11.040070 5.079094 2.596654 29 C 12.208329 10.941679 10.131301 4.231624 3.518079 30 C 10.838352 9.618453 8.778780 2.843843 4.842468 31 C 14.456238 13.302932 12.424540 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503243 33 H 2.152755 3.245206 2.138100 6.590717 14.022343 34 H 4.374658 4.264645 3.729321 5.830938 13.220857 35 H 6.818779 5.660301 6.103006 7.856586 14.463851 36 H 6.325783 4.810591 4.210312 2.560215 9.754406 37 H 9.195340 8.898964 7.664339 3.347441 7.724821 38 H 11.152601 10.589518 9.435350 4.086544 5.639627 39 H 13.423666 12.658925 11.586511 5.835936 3.498547 40 H 12.710136 11.288984 10.584229 4.868848 3.501103 41 H 10.255158 8.880149 8.145747 2.483466 5.658819 42 H 4.218821 2.508757 2.056958 4.778879 11.999214 43 H 3.990680 3.242329 2.081369 4.531237 11.806996 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054418 4.761766 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871097 5.534050 3.563715 2.581085 3.655277 23 C 8.856053 7.184082 5.630652 4.760318 5.902262 24 C 9.063241 7.617459 5.678455 4.816679 5.815365 25 C 10.428733 9.044104 6.999569 6.188548 7.093476 26 C 11.533752 10.009432 8.122219 7.327446 8.305876 27 C 12.802687 11.334565 9.360026 8.589731 9.505049 28 C 13.076453 11.782451 9.622235 8.875556 9.660749 29 C 12.118905 10.980983 8.700759 7.966991 8.645798 30 C 10.774233 9.610002 7.357420 6.590910 7.312684 31 C 14.452294 13.192347 10.997144 10.272783 11.017278 32 H 1.081439 3.140865 4.474575 5.327804 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011014 5.287424 2.909608 2.196711 2.686245 37 H 9.677547 7.898175 6.542050 5.707944 6.866740 38 H 11.501796 9.841122 8.166744 7.374747 8.443109 39 H 13.664601 12.114031 10.239141 9.476273 10.435230 40 H 12.512529 11.523824 9.152577 8.458813 9.015588 41 H 10.079262 9.076886 6.726605 5.981327 6.579233 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712845 5.019999 4.303026 3.023204 22 C 4.541884 5.716473 6.141979 5.531509 4.326480 23 C 6.509811 7.708978 8.311274 7.857961 6.714190 24 C 6.612400 7.703792 8.076885 7.457411 6.354257 25 C 7.921764 8.924993 9.178727 8.497320 7.470784 26 C 9.045347 10.084799 10.431878 9.819793 8.784988 27 C 10.274673 11.252017 11.508874 10.852191 9.873022 28 C 10.517031 11.393840 11.480836 10.730047 9.831533 29 C 9.573852 10.386798 10.359668 9.538039 8.681083 30 C 8.245317 9.114857 9.155386 8.352700 7.427915 31 C 11.879750 12.709094 12.735162 11.964349 11.117829 32 H 5.087663 5.351758 5.605713 5.500788 5.184517 33 H 4.363744 5.517821 6.418844 6.299403 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710288 37 H 7.372281 8.578454 9.258269 8.873683 7.743908 38 H 9.086746 10.193734 10.677970 10.154981 9.078648 39 H 11.153716 12.155230 12.472556 11.858514 10.868315 40 H 9.988830 10.704915 10.538353 9.652469 8.885885 41 H 7.582831 8.384228 8.311531 7.435876 6.550046 42 H 4.075448 5.032230 5.117689 4.193227 2.941186 43 H 4.482924 5.720693 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751001 3.027666 2.515295 1.405304 27 C 7.247257 6.011262 4.415709 3.787859 2.428447 28 C 7.443885 6.358652 5.234135 4.280512 2.804901 29 C 6.494868 5.571056 4.985267 3.769285 2.428571 30 C 5.125738 4.183822 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641501 5.713340 4.237748 32 H 6.657932 7.857740 9.900332 10.063746 11.410330 33 H 4.675926 5.288494 6.624130 7.230806 8.677645 34 H 3.900276 4.641933 6.315941 6.646485 8.020028 35 H 6.056508 7.139847 9.260541 8.993837 10.036158 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229892 4.866240 2.720080 2.752465 2.169807 39 H 8.181689 6.899131 5.067309 4.662574 3.411029 40 H 6.974081 6.211039 5.930413 4.636519 3.411703 41 H 4.497034 3.796026 4.084905 2.679513 2.152736 42 H 2.706201 3.891795 6.106371 5.912719 7.107876 43 H 2.760519 3.459559 5.192563 5.362187 6.677257 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546140 13.799254 14.025712 13.025322 11.694500 33 H 9.529399 10.882533 11.446181 10.754742 9.384783 34 H 9.029300 10.313614 10.695878 9.865570 8.517191 35 H 11.285628 12.318085 12.237847 11.100070 9.949170 36 H 6.272663 7.347523 7.338256 6.241004 4.938404 37 H 2.889891 4.226474 5.280083 5.317431 4.326704 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316904 9.468586 9.579062 8.554575 7.265399 43 H 7.692821 8.944004 9.302255 8.487189 7.160050 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866690 4.171588 0.000000 34 H 12.085429 5.297138 3.913835 0.000000 35 H 13.449750 6.248122 7.400136 4.270771 0.000000 36 H 8.658571 6.852049 5.458623 4.524222 5.861568 37 H 6.614815 10.736786 7.233195 7.071234 10.193285 38 H 4.586665 12.542891 9.258091 8.942292 11.559316 39 H 2.679547 14.679765 11.596364 11.124738 13.283164 40 H 2.681472 13.369768 11.384308 10.380575 11.221586 41 H 4.602936 10.954600 8.963121 7.968224 9.091451 42 H 10.904450 4.601817 3.843737 4.546296 6.153222 43 H 10.678932 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628505 2.216489 0.000000 39 H 8.348205 4.666473 2.452327 0.000000 40 H 6.562819 6.342403 4.965103 4.310772 0.000000 41 H 4.130471 4.813138 4.307689 4.963914 2.478008 42 H 2.690881 7.080203 8.491997 10.401388 8.889886 43 H 3.311284 6.023455 7.659254 9.766447 9.016703 41 42 43 41 H 0.000000 42 H 6.527421 0.000000 43 H 6.649696 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098731 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858862381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000041 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000094 -0.000000256 2 9 -0.000000666 0.000001285 0.000000261 3 9 0.000000398 0.000000017 0.000000177 4 8 -0.000000644 0.000000075 -0.000000254 5 1 -0.000000713 0.000000334 -0.000000169 6 7 -0.000000999 -0.000000215 -0.000000524 7 7 -0.000000363 -0.000000208 -0.000000254 8 7 -0.000000478 -0.000000298 -0.000000352 9 7 0.000000231 -0.000000132 0.000000070 10 7 0.000001445 -0.000000454 0.000000420 11 6 -0.000000665 -0.000000211 -0.000000353 12 6 -0.000000887 -0.000000278 -0.000000502 13 6 -0.000000248 -0.000000327 -0.000000259 14 6 -0.000000280 0.000000002 -0.000000110 15 6 -0.000000185 0.000000390 0.000000081 16 6 -0.000000464 0.000000670 0.000000100 17 6 -0.000000388 0.000000974 0.000000263 18 6 -0.000000034 0.000000981 0.000000414 19 6 0.000000267 0.000000707 0.000000415 20 6 0.000000237 0.000000385 0.000000269 21 6 0.000000019 -0.000000015 -0.000000007 22 6 -0.000000047 -0.000000106 -0.000000056 23 6 -0.000000271 -0.000000162 -0.000000197 24 6 0.000000142 -0.000000183 -0.000000022 25 6 0.000000397 -0.000000242 0.000000060 26 6 0.000000289 -0.000000300 -0.000000020 27 6 0.000000553 -0.000000400 0.000000066 28 6 0.000000950 -0.000000353 0.000000234 29 6 0.000001070 -0.000000267 0.000000319 30 6 0.000000790 -0.000000242 0.000000247 31 6 0.000001198 -0.000000389 0.000000400 32 1 -0.000000654 -0.000000140 -0.000000342 33 1 -0.000001050 -0.000000311 -0.000000594 34 1 -0.000000757 0.000000690 -0.000000033 35 1 0.000000034 0.000001259 0.000000549 36 1 0.000000310 -0.000000057 0.000000117 37 1 -0.000000434 -0.000000201 -0.000000286 38 1 -0.000000017 -0.000000325 -0.000000138 39 1 0.000000462 -0.000000424 0.000000027 40 1 0.000001356 -0.000000262 0.000000479 41 1 0.000000879 -0.000000168 0.000000312 42 1 0.000000043 -0.000000424 -0.000000166 43 1 -0.000000327 -0.000000580 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000485 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 0.000000010 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= 1.68D-11 DEPred=-3.23D-12 R=-5.22D+00 Trust test=-5.22D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.40518305D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002264 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61423 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 -0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 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2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81181 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.12436 D46 -3.01622 -0.00000 0.00000 -0.00000 -0.00000 -3.01622 D47 -1.90982 -0.00000 0.00000 -0.00000 -0.00000 -1.90982 D48 1.23279 -0.00000 0.00000 -0.00000 -0.00000 1.23278 D49 2.26739 -0.00000 0.00000 -0.00000 -0.00000 2.26738 D50 -0.87320 -0.00000 0.00000 -0.00000 -0.00000 -0.87320 D51 -3.11131 -0.00000 0.00000 -0.00000 -0.00000 -3.11131 D52 -0.02416 -0.00000 0.00000 -0.00000 -0.00000 -0.02416 D53 -0.01946 -0.00000 0.00000 -0.00000 -0.00000 -0.01946 D54 3.06769 -0.00000 0.00000 -0.00000 -0.00000 3.06769 D55 0.05113 -0.00000 0.00000 0.00000 0.00000 0.05113 D56 -3.13132 0.00000 0.00000 0.00000 0.00000 -3.13132 D57 -3.03983 -0.00000 0.00000 0.00000 0.00000 -3.03983 D58 0.06090 0.00000 0.00000 0.00000 0.00000 0.06090 D59 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 -0.00000 -0.00000 -0.04869 D61 0.05447 -0.00000 0.00000 0.00000 0.00000 0.05447 D62 -3.13782 -0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11589 0.00000 0.00000 0.00000 0.00000 -3.11589 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01318 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09444 -0.00000 0.00000 -0.00004 -0.00004 -3.09447 D80 0.04736 -0.00000 0.00000 -0.00003 -0.00003 0.04733 D81 0.05651 -0.00000 0.00000 -0.00004 -0.00004 0.05648 D82 -3.08487 -0.00000 0.00000 -0.00004 -0.00004 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.935615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178115 5.331332 7.730135 2 9 0 -0.352827 7.444784 1.377616 3 9 0 2.907614 10.175719 4.807864 4 8 0 2.678597 5.922072 5.014925 5 1 0 1.729884 5.728159 4.974037 6 7 0 5.251786 6.053666 1.657567 7 7 0 4.960967 8.133040 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858172 7.717754 8.755144 10 7 0 -0.058496 9.158450 15.995529 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934369 5.954326 2.939267 13 6 0 4.383984 7.547952 4.830521 14 6 0 2.867213 7.325246 5.116054 15 6 0 1.980875 8.110978 4.082106 16 6 0 1.171940 7.413918 3.174356 17 6 0 0.426765 8.133826 2.247580 18 6 0 0.414292 9.532599 2.229130 19 6 0 1.242966 10.213559 3.107059 20 6 0 2.014225 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175592 7.115836 7.593917 23 6 0 1.757076 5.490074 9.365803 24 6 0 1.630337 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080225 6.424617 12.164957 27 6 0 0.738676 6.893829 13.426693 28 6 0 0.581022 8.273691 13.639508 29 6 0 0.770162 9.173893 12.576469 30 6 0 1.111153 8.694467 11.319404 31 6 0 0.228219 8.761947 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821126 5.044707 3.509832 34 1 0 1.144099 6.332377 3.136369 35 1 0 -0.281984 10.036585 1.560103 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614411 4.611563 9.978875 38 1 0 1.200842 5.356508 12.025050 39 1 0 0.594867 6.199625 14.246728 40 1 0 0.648871 10.238588 12.741200 41 1 0 1.257469 9.383464 10.496453 42 1 0 4.635618 8.596734 4.966885 43 1 0 4.951819 6.938782 5.537273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848580 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720959 11.618799 11.770279 11.680688 11 C 7.286919 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109274 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633682 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621213 6.095162 4.931405 4.900138 25 C 4.010475 9.852687 7.098530 6.394726 6.340076 26 C 4.697689 10.929826 8.457951 7.343725 7.253719 27 C 6.079815 12.110953 9.474138 8.687085 8.590033 28 C 6.791823 12.325305 9.328916 9.182231 9.104394 29 C 6.343072 11.387064 8.119334 8.449462 8.401852 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638160 10.574951 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140074 2.599184 4.554212 6.134334 5.853640 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267083 7.705294 5.243160 5.129183 38 H 4.404769 10.960960 8.844526 7.186479 7.080593 39 H 6.762144 12.963896 10.500013 9.468112 9.353787 40 H 7.178477 11.744777 8.248860 9.080057 9.046623 41 H 4.991981 9.460693 5.975842 6.636866 6.639390 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884067 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691158 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676109 13.794616 18 C 5.985901 4.766270 5.095838 6.925843 13.779595 19 C 5.956204 4.300385 4.657749 6.205512 12.996911 20 C 5.277266 3.567313 3.633363 5.090810 12.186701 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874359 4.859113 1.345923 8.930313 23 C 8.482189 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058388 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463185 3.728838 4.841880 27 C 12.632749 11.758222 10.733209 4.873961 3.516092 28 C 13.050343 11.949158 11.040073 5.079094 2.596654 29 C 12.208325 10.941673 10.131296 4.231623 3.518079 30 C 10.838347 9.618447 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830935 13.220851 35 H 6.818779 5.660302 6.103007 7.856581 14.463837 36 H 6.325782 4.810591 4.210312 2.560215 9.754404 37 H 9.195343 8.898966 7.664342 3.347441 7.724824 38 H 11.152618 10.589536 9.435370 4.086546 5.639627 39 H 13.423680 12.658940 11.586527 5.835936 3.498547 40 H 12.710127 11.288972 10.584217 4.868846 3.501103 41 H 10.255146 8.880134 8.145733 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184085 5.630656 4.760318 5.902260 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093473 26 C 11.533762 10.009443 8.122232 7.327448 8.305869 27 C 12.802696 11.334575 9.360038 8.589733 9.505041 28 C 13.076455 11.782455 9.622239 8.875555 9.660745 29 C 12.118900 10.980979 8.700754 7.966989 8.645798 30 C 10.774227 9.609997 7.357413 6.590908 7.312684 31 C 14.452296 13.192350 10.997147 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501813 9.841142 8.166766 7.374751 8.443099 39 H 13.664615 12.114046 10.239158 9.476275 10.435220 40 H 12.512518 11.523814 9.152565 8.458810 9.015590 41 H 10.079249 9.076873 6.726588 5.981323 6.579238 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541882 5.716469 6.141975 5.531507 4.326478 23 C 6.509806 7.708972 8.311268 7.857957 6.714187 24 C 6.612395 7.703785 8.076878 7.457407 6.354254 25 C 7.921758 8.924985 9.178719 8.497314 7.470780 26 C 9.045332 10.084779 10.431858 9.819779 8.784980 27 C 10.274659 11.251997 11.508855 10.852177 9.873014 28 C 10.517024 11.393831 11.480826 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114861 9.155390 8.352701 7.427914 31 C 11.879743 12.709084 12.735151 11.964340 11.117823 32 H 5.087663 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372276 8.578448 9.258263 8.873679 7.743906 38 H 9.086724 10.193705 10.677942 10.154963 9.078639 39 H 11.153696 12.155203 12.472529 11.858496 10.868305 40 H 9.988837 10.704925 10.538362 9.652474 8.885885 41 H 7.582844 8.384245 8.311547 7.435886 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941186 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443885 6.358652 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641931 6.315937 6.646480 8.020023 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229895 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192570 5.362193 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546149 13.799262 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384778 34 H 9.029285 10.313600 10.695872 9.865573 8.517195 35 H 11.285604 12.318060 12.237835 11.100071 9.949174 36 H 6.272665 7.347524 7.338255 6.241001 4.938401 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316919 9.468600 9.579065 8.554568 7.265390 43 H 7.692841 8.944023 9.302261 8.487182 7.160041 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449737 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071229 10.193277 38 H 4.586665 12.542907 9.258111 8.942270 11.559283 39 H 2.679547 14.679778 11.596380 11.124718 13.283132 40 H 2.681472 13.369758 11.384300 10.380584 11.221597 41 H 4.602936 10.954587 8.963109 7.968238 9.091470 42 H 10.904453 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628509 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130464 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080206 8.492022 10.401408 8.889871 43 H 3.311283 6.023460 7.659287 9.766473 9.016688 41 42 43 41 H 0.000000 42 H 6.527400 0.000000 43 H 6.649673 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5859891615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3495 1192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2468 2245. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000107 -0.000000265 2 9 -0.000000659 0.000001297 0.000000275 3 9 0.000000439 0.000000036 0.000000205 4 8 -0.000000661 0.000000078 -0.000000245 5 1 -0.000000697 0.000000340 -0.000000156 6 7 -0.000000997 -0.000000225 -0.000000515 7 7 -0.000000343 -0.000000245 -0.000000266 8 7 -0.000000509 -0.000000297 -0.000000326 9 7 0.000000252 -0.000000142 0.000000035 10 7 0.000001435 -0.000000448 0.000000441 11 6 -0.000000667 -0.000000160 -0.000000380 12 6 -0.000000870 -0.000000279 -0.000000502 13 6 -0.000000240 -0.000000356 -0.000000245 14 6 -0.000000265 0.000000010 -0.000000096 15 6 -0.000000181 0.000000397 0.000000079 16 6 -0.000000481 0.000000690 0.000000078 17 6 -0.000000393 0.000000962 0.000000245 18 6 -0.000000013 0.000000998 0.000000417 19 6 0.000000282 0.000000658 0.000000427 20 6 0.000000153 0.000000385 0.000000228 21 6 0.000000009 -0.000000056 -0.000000002 22 6 -0.000000043 -0.000000042 -0.000000065 23 6 -0.000000277 -0.000000171 -0.000000184 24 6 0.000000109 -0.000000178 -0.000000030 25 6 0.000000407 -0.000000244 0.000000077 26 6 0.000000293 -0.000000313 -0.000000009 27 6 0.000000560 -0.000000346 0.000000096 28 6 0.000000938 -0.000000346 0.000000256 29 6 0.000001042 -0.000000288 0.000000350 30 6 0.000000782 -0.000000221 0.000000254 31 6 0.000001230 -0.000000420 0.000000316 32 1 -0.000000652 -0.000000142 -0.000000348 33 1 -0.000001054 -0.000000305 -0.000000590 34 1 -0.000000754 0.000000697 -0.000000023 35 1 0.000000031 0.000001250 0.000000551 36 1 0.000000313 -0.000000058 0.000000104 37 1 -0.000000433 -0.000000211 -0.000000270 38 1 0.000000003 -0.000000333 -0.000000147 39 1 0.000000470 -0.000000421 0.000000017 40 1 0.000001351 -0.000000274 0.000000470 41 1 0.000000871 -0.000000171 0.000000302 42 1 0.000000044 -0.000000429 -0.000000165 43 1 -0.000000327 -0.000000570 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000485 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 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= -1.32D-11 DEPred=-1.94D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.60433753D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003440 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 -0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 -0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61423 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 -0.00000 -0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 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2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 0.00000 0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 -0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95236 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 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-3.13782 D63 -3.11589 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D79 -3.09447 0.00000 0.00000 0.00005 0.00005 -3.09442 D80 0.04733 0.00000 0.00000 0.00005 0.00005 0.04738 D81 0.05648 0.00000 0.00000 0.00006 0.00006 0.05653 D82 -3.08491 0.00000 0.00000 0.00005 0.00005 -3.08485 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00000 0.00000 0.00629 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.403045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178096 5.331333 7.730131 2 9 0 -0.352818 7.444809 1.377601 3 9 0 2.907626 10.175719 4.807867 4 8 0 2.678579 5.922073 5.014922 5 1 0 1.729865 5.728167 4.974033 6 7 0 5.251784 6.053652 1.657574 7 7 0 4.960975 8.133027 2.522921 8 7 0 4.759207 7.181677 3.479125 9 7 0 1.858165 7.717756 8.755143 10 7 0 -0.058484 9.158443 15.995535 11 6 0 5.252199 7.403790 1.456858 12 6 0 4.934361 5.954313 2.939273 13 6 0 4.383978 7.547941 4.830525 14 6 0 2.867205 7.325246 5.116053 15 6 0 1.980876 8.110984 4.082102 16 6 0 1.171941 7.413931 3.174348 17 6 0 0.426775 8.133845 2.247569 18 6 0 0.414311 9.532618 2.229120 19 6 0 1.242987 10.213572 3.107054 20 6 0 2.014236 9.506330 3.991423 21 6 0 2.512148 7.838987 6.463632 22 6 0 2.175580 7.115837 7.593915 23 6 0 1.757061 5.490076 9.365800 24 6 0 1.630330 6.838446 9.745692 25 6 0 1.269883 7.315619 11.094899 26 6 0 1.080285 6.424621 12.164971 27 6 0 0.738740 6.893831 13.426708 28 6 0 0.581027 8.273688 13.639511 29 6 0 0.770107 9.173887 12.576459 30 6 0 1.111095 8.694463 11.319393 31 6 0 0.228228 8.761943 14.939585 32 1 0 5.478919 7.860724 0.503276 33 1 0 4.821109 5.044694 3.509837 34 1 0 1.144092 6.332390 3.136360 35 1 0 -0.281957 10.036610 1.560090 36 1 0 2.512607 8.915723 6.589206 37 1 0 1.614389 4.611565 9.978872 38 1 0 1.200953 5.356516 12.025074 39 1 0 0.594980 6.199629 14.246755 40 1 0 0.648771 10.238579 12.741181 41 1 0 1.257364 9.383457 10.496431 42 1 0 4.635619 8.596722 4.966892 43 1 0 4.951807 6.938767 5.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157300 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823441 4.973751 4.264838 0.000000 5 H 2.820367 4.496527 4.603852 0.969190 0.000000 6 N 6.844359 5.781459 5.693053 4.232077 4.848582 7 N 6.535208 5.479215 3.689148 4.038281 4.715015 8 N 5.306314 5.533394 3.762738 2.876506 3.677547 9 N 2.616872 7.706560 4.766963 4.229280 4.274543 10 N 9.379017 14.720977 11.618803 11.770279 11.680689 11 C 7.286916 5.605728 4.940634 4.634525 5.252148 12 C 5.562142 5.710925 5.041782 3.065601 3.802654 13 C 4.264620 5.862642 3.014191 2.363437 3.221256 14 C 3.359162 4.935471 2.867369 1.419402 1.965801 15 C 4.590585 3.633765 2.376705 2.479572 2.556632 16 C 5.109279 2.356723 3.648076 2.807724 2.528230 17 C 6.401538 1.356238 4.108405 4.197714 3.862504 18 C 7.143029 2.381706 3.644191 5.091526 4.872277 19 C 6.788485 3.633682 2.380172 4.910993 4.882777 20 C 5.606727 4.084713 1.383042 3.786265 3.914193 21 C 2.829124 5.850737 2.891069 2.408531 2.699340 22 C 1.789697 6.718897 4.202479 2.886050 2.998012 23 C 1.696432 8.490224 6.637304 4.468328 4.398300 24 C 2.575641 8.621224 6.095162 4.931405 4.900139 25 C 4.010474 9.852701 7.098531 6.394726 6.340078 26 C 4.697687 10.929864 8.457949 7.343725 7.253730 27 C 6.079814 12.110989 9.474138 8.687085 8.590042 28 C 6.791822 12.325322 9.328919 9.182231 9.104396 29 C 6.343071 11.387059 8.119341 8.449462 8.401846 30 C 5.033084 10.126396 6.915317 7.063251 7.031741 31 C 8.218716 13.638177 10.574954 10.609808 10.524778 32 H 8.337908 5.911564 5.522704 5.652895 6.212155 33 H 4.987842 6.089048 5.627940 2.761432 3.488093 34 H 4.813939 2.563484 4.546995 2.460083 2.021202 35 H 8.140080 2.599184 4.554212 6.134334 5.853642 36 H 3.776435 6.126588 2.217386 3.386423 3.658140 37 H 2.427481 9.267094 7.705294 5.243160 5.129186 38 H 4.404767 10.961015 8.844520 7.186478 7.080611 39 H 6.762142 12.963946 10.500011 9.468112 9.353802 40 H 7.178476 11.744756 8.248870 9.080057 9.046611 41 H 4.991981 9.460661 5.975852 6.636865 6.639374 42 H 4.933323 6.252553 2.346163 3.314522 4.083144 43 H 3.884060 6.760033 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041229 6.974272 6.044815 0.000000 10 N 15.601788 14.413805 13.556484 7.627084 0.000000 11 C 1.364977 1.324042 2.093308 8.054998 15.577396 12 C 1.324152 2.218299 1.352236 6.811538 14.340883 13 C 3.612977 2.449549 1.449561 4.670245 12.123804 14 C 4.389105 3.429390 2.505956 3.796736 11.414175 15 C 4.561775 3.363409 2.991039 4.691161 12.132025 16 C 4.560272 3.911295 3.607674 5.631029 12.997696 17 C 5.287345 4.542553 4.603621 6.676116 13.794631 18 C 5.985901 4.766269 5.095837 6.925851 13.779612 19 C 5.956205 4.300385 4.657749 6.205517 12.996925 20 C 5.277268 3.567314 3.633363 5.090813 12.186710 21 C 5.813022 4.648916 3.793233 2.386087 9.960235 22 C 6.769890 5.874358 4.859111 1.345923 8.930314 23 C 8.482184 8.004702 6.821095 2.312073 7.791438 24 C 8.896543 8.058385 7.012670 1.343980 6.877137 25 C 10.320426 9.368624 8.378146 2.445863 5.401555 26 C 11.311251 10.533164 9.463166 3.728837 4.841880 27 C 12.632734 11.758208 10.733192 4.873960 3.516092 28 C 13.050339 11.949155 11.040069 5.079094 2.596654 29 C 12.208331 10.941682 10.131304 4.231625 3.518079 30 C 10.838354 9.618457 8.778784 2.843844 4.842468 31 C 14.456236 13.302931 12.424538 6.480305 1.163807 32 H 2.156271 2.102708 3.136044 9.012414 16.503243 33 H 2.152755 3.245206 2.138100 6.590715 14.022340 34 H 4.374658 4.264645 3.729321 5.830940 13.220860 35 H 6.818779 5.660301 6.103006 7.856589 14.463858 36 H 6.325783 4.810592 4.210313 2.560215 9.754407 37 H 9.195338 8.898962 7.664337 3.347441 7.724820 38 H 11.152591 10.589509 9.435339 4.086543 5.639627 39 H 13.423658 12.658918 11.586503 5.835936 3.498547 40 H 12.710141 11.288990 10.584234 4.868849 3.501103 41 H 10.255164 8.880156 8.145755 2.483467 5.658819 42 H 4.218821 2.508757 2.056958 4.778878 11.999213 43 H 3.990680 3.242329 2.081369 4.531235 11.806993 11 12 13 14 15 11 C 0.000000 12 C 2.097513 0.000000 13 C 3.486576 2.533655 0.000000 14 C 4.368532 3.300145 1.559397 0.000000 15 C 4.253655 3.831496 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943978 5.054419 4.761765 3.851978 2.404427 18 C 5.341671 5.808565 5.144367 4.384468 2.812243 19 C 5.166411 5.638765 4.465621 3.875124 2.432298 20 C 4.618343 4.717094 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455182 22 C 6.871096 5.534049 3.563714 2.581085 3.655278 23 C 8.856052 7.184079 5.630650 4.760317 5.902264 24 C 9.063240 7.617457 5.678453 4.816679 5.815367 25 C 10.428731 9.044102 6.999567 6.188548 7.093478 26 C 11.533747 10.009425 8.122212 7.327445 8.305880 27 C 12.802682 11.334559 9.360020 8.589731 9.505052 28 C 13.076452 11.782449 9.622234 8.875556 9.660751 29 C 12.118908 10.980985 8.700762 7.966992 8.645798 30 C 10.774236 9.610005 7.357423 6.590911 7.312683 31 C 14.452293 13.192345 10.997143 10.272784 11.017280 32 H 1.081439 3.140865 4.474575 5.327805 5.010682 33 H 3.156880 1.079711 2.863834 3.405670 4.218595 34 H 4.565651 3.814174 3.852872 2.806077 2.181292 35 H 6.129378 6.765890 6.217731 5.469332 3.897306 36 H 6.011015 5.287424 2.909608 2.196711 2.686245 37 H 9.677546 7.898172 6.542048 5.707943 6.866741 38 H 11.501787 9.841111 8.166733 7.374745 8.443114 39 H 13.664594 12.114022 10.239132 9.476272 10.435235 40 H 12.512535 11.523828 9.152584 8.458814 9.015587 41 H 10.079269 9.076892 6.726613 5.981328 6.579230 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577180 4.712846 5.020000 4.303027 3.023204 22 C 4.541886 5.716474 6.141980 5.531511 4.326481 23 C 6.509813 7.708981 8.311277 7.857963 6.714191 24 C 6.612403 7.703795 8.076888 7.457414 6.354258 25 C 7.921766 8.924997 9.178732 8.497324 7.470786 26 C 9.045355 10.084810 10.431889 9.819800 8.784992 27 C 10.274681 11.252027 11.508885 10.852198 9.873026 28 C 10.517034 11.393845 11.480842 10.730051 9.831536 29 C 9.573851 10.386797 10.359667 9.538040 8.681084 30 C 8.245315 9.114855 9.155384 8.352700 7.427915 31 C 11.879753 12.709099 12.735168 11.964354 11.117832 32 H 5.087663 5.351758 5.605713 5.500789 5.184518 33 H 4.363744 5.517821 6.418844 6.299404 5.293076 34 H 1.082566 2.133011 3.405455 3.882552 3.400320 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372283 8.578457 9.258272 8.873685 7.743910 38 H 9.086757 10.193749 10.677984 10.154991 9.078652 39 H 11.153726 12.155243 12.472570 11.858523 10.868320 40 H 9.988826 10.704910 10.538348 9.652467 8.885885 41 H 7.582825 8.384219 8.311523 7.435872 6.550044 42 H 4.075447 5.032230 5.117688 4.193227 2.941185 43 H 4.482924 5.720692 6.185535 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561198 1.475796 0.000000 26 C 6.046150 4.751000 3.027665 2.515295 1.405304 27 C 7.247256 6.011262 4.415709 3.787859 2.428447 28 C 7.443886 6.358652 5.234134 4.280512 2.804901 29 C 6.494869 5.571057 4.985266 3.769285 2.428571 30 C 5.125739 4.183823 3.808136 2.488159 1.405995 31 C 8.826659 7.775649 6.641500 5.713340 4.237748 32 H 6.657932 7.857740 9.900330 10.063745 11.410329 33 H 4.675926 5.288492 6.624127 7.230803 8.677642 34 H 3.900276 4.641934 6.315944 6.646487 8.020031 35 H 6.056509 7.139849 9.260544 8.993842 10.036164 36 H 1.084034 2.088688 4.473856 3.880322 4.940239 37 H 4.855835 3.503474 1.080737 2.239113 2.945524 38 H 6.229890 4.866239 2.720080 2.752465 2.169807 39 H 8.181688 6.899131 5.067308 4.662574 3.411029 40 H 6.974083 6.211040 5.930412 4.636519 3.411703 41 H 4.497036 3.796027 4.084904 2.679513 2.152736 42 H 2.706201 3.891794 6.106369 5.912717 7.107874 43 H 2.760518 3.459558 5.192560 5.362184 6.677254 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726902 32 H 12.546135 13.799250 14.025711 13.025325 11.694503 33 H 9.529392 10.882526 11.446178 10.754743 9.384785 34 H 9.029307 10.313621 10.695881 9.865568 8.517188 35 H 11.285640 12.318097 12.237854 11.100069 9.949168 36 H 6.272662 7.347523 7.338257 6.241006 4.938406 37 H 2.889891 4.226473 5.280082 5.317429 4.326703 38 H 1.083965 2.131093 3.391254 3.880976 3.412910 39 H 2.149410 1.084001 2.161171 3.415664 3.880724 40 H 3.881301 3.415462 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316896 9.468579 9.579060 8.554579 7.265404 43 H 7.692810 8.943995 9.302252 8.487192 7.160054 31 32 33 34 35 31 C 0.000000 32 H 15.387950 0.000000 33 H 12.866687 4.171588 0.000000 34 H 12.085431 5.297138 3.913835 0.000000 35 H 13.449757 6.248122 7.400136 4.270772 0.000000 36 H 8.658572 6.852050 5.458623 4.524222 5.861568 37 H 6.614813 10.736785 7.233192 7.071236 10.193288 38 H 4.586665 12.542882 9.258079 8.942304 11.559334 39 H 2.679547 14.679759 11.596355 11.124748 13.283181 40 H 2.681472 13.369774 11.384312 10.380570 11.221580 41 H 4.602936 10.954606 8.963127 7.968217 9.091442 42 H 10.904449 4.601817 3.843737 4.546296 6.153221 43 H 10.678929 5.144808 2.777610 4.542114 7.266839 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628503 2.216490 0.000000 39 H 8.348204 4.666473 2.452327 0.000000 40 H 6.562822 6.342401 4.965103 4.310772 0.000000 41 H 4.130474 4.813137 4.307689 4.963914 2.478008 42 H 2.690882 7.080201 8.491985 10.401378 8.889895 43 H 3.311284 6.023451 7.659237 9.766433 9.016711 41 42 43 41 H 0.000000 42 H 6.527432 0.000000 43 H 6.649707 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098732 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5858449696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= -0.000048 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 946 578. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 A.U. after 5 cycles NFock= 5 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 -0.000000500 -0.000000090 -0.000000246 2 9 -0.000000671 0.000001281 0.000000258 3 9 0.000000418 0.000000035 0.000000196 4 8 -0.000000642 0.000000084 -0.000000251 5 1 -0.000000718 0.000000327 -0.000000172 6 7 -0.000000998 -0.000000202 -0.000000533 7 7 -0.000000366 -0.000000216 -0.000000251 8 7 -0.000000474 -0.000000287 -0.000000353 9 7 0.000000233 -0.000000126 0.000000062 10 7 0.000001447 -0.000000456 0.000000416 11 6 -0.000000664 -0.000000222 -0.000000350 12 6 -0.000000889 -0.000000272 -0.000000502 13 6 -0.000000255 -0.000000331 -0.000000265 14 6 -0.000000284 0.000000029 -0.000000124 15 6 -0.000000186 0.000000346 0.000000079 16 6 -0.000000444 0.000000675 0.000000123 17 6 -0.000000382 0.000001007 0.000000267 18 6 -0.000000035 0.000000975 0.000000417 19 6 0.000000233 0.000000731 0.000000375 20 6 0.000000232 0.000000349 0.000000272 21 6 0.000000020 -0.000000019 -0.000000009 22 6 -0.000000051 -0.000000116 -0.000000044 23 6 -0.000000269 -0.000000175 -0.000000209 24 6 0.000000144 -0.000000177 -0.000000026 25 6 0.000000396 -0.000000239 0.000000059 26 6 0.000000288 -0.000000310 -0.000000016 27 6 0.000000549 -0.000000399 0.000000069 28 6 0.000000946 -0.000000353 0.000000256 29 6 0.000001074 -0.000000266 0.000000321 30 6 0.000000795 -0.000000234 0.000000234 31 6 0.000001197 -0.000000389 0.000000400 32 1 -0.000000655 -0.000000141 -0.000000339 33 1 -0.000001049 -0.000000318 -0.000000590 34 1 -0.000000759 0.000000695 -0.000000035 35 1 0.000000044 0.000001253 0.000000558 36 1 0.000000310 -0.000000058 0.000000120 37 1 -0.000000434 -0.000000201 -0.000000284 38 1 -0.000000019 -0.000000328 -0.000000141 39 1 0.000000461 -0.000000426 0.000000023 40 1 0.000001359 -0.000000257 0.000000477 41 1 0.000000881 -0.000000170 0.000000313 42 1 0.000000045 -0.000000426 -0.000000166 43 1 -0.000000325 -0.000000582 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000486 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 0.000000012 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= -1.05D-11 DEPred=-4.40D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.07305113D-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= 6.93031835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 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 3.38204 -0.00000 0.00000 -0.00000 -0.00000 3.38204 R2 3.20579 -0.00000 0.00000 0.00000 0.00000 3.20579 R3 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R4 2.61357 -0.00000 0.00000 -0.00000 -0.00000 2.61357 R5 1.83150 0.00000 0.00000 0.00000 0.00000 1.83150 R6 2.68228 0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57943 -0.00000 0.00000 -0.00000 -0.00000 2.57943 R8 2.50228 -0.00000 0.00000 0.00000 0.00000 2.50228 R9 2.57731 -0.00000 0.00000 -0.00000 -0.00000 2.57731 R10 2.50208 0.00000 0.00000 0.00000 0.00000 2.50208 R11 2.55536 0.00000 0.00000 -0.00000 -0.00000 2.55536 R12 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73927 R13 2.54343 -0.00000 0.00000 -0.00000 -0.00000 2.54343 R14 2.53975 -0.00000 0.00000 0.00000 0.00000 2.53975 R15 2.19928 -0.00000 0.00000 -0.00000 -0.00000 2.19928 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04036 0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94683 -0.00000 0.00000 -0.00000 -0.00000 2.94683 R19 2.05439 0.00000 0.00000 -0.00000 -0.00000 2.05439 R20 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R21 2.97115 -0.00000 0.00000 0.00000 0.00000 2.97115 R22 2.80671 0.00000 0.00000 -0.00000 -0.00000 2.80671 R23 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R24 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R25 2.62697 0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R28 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R29 2.05833 -0.00000 0.00000 -0.00000 -0.00000 2.05833 R30 2.58908 0.00000 0.00000 0.00000 0.00000 2.58908 R31 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R32 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R33 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R34 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R35 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65695 -0.00000 0.00000 0.00000 0.00000 2.65695 R38 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R39 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R40 2.65516 0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 0.00000 0.00000 -0.00000 -0.00000 2.62280 R45 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R46 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A1 1.55053 -0.00000 0.00000 0.00000 0.00000 1.55053 A2 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A3 1.78914 -0.00000 0.00000 -0.00000 -0.00000 1.78914 A4 1.78529 -0.00000 0.00000 -0.00000 -0.00000 1.78529 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 2.11259 -0.00000 0.00000 -0.00000 -0.00000 2.11259 A7 2.25889 -0.00000 0.00000 -0.00000 -0.00000 2.25889 A8 1.96413 -0.00000 0.00000 0.00000 0.00000 1.96413 A9 2.01121 0.00000 0.00000 0.00000 0.00000 2.01121 A10 2.15036 -0.00000 0.00000 -0.00000 -0.00000 2.15036 A11 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A12 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A13 2.21410 -0.00000 0.00000 -0.00000 -0.00000 2.21410 A14 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A15 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A16 1.87631 0.00000 0.00000 0.00000 0.00000 1.87631 A17 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A19 1.88340 0.00000 0.00000 -0.00000 -0.00000 1.88340 A20 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.83111 0.00000 0.00000 0.00000 0.00000 1.83111 A22 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A23 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A24 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A25 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A26 1.86402 0.00000 0.00000 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2.09377 A64 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A65 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A66 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A67 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A68 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A69 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A70 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A71 2.07970 0.00000 0.00000 -0.00000 -0.00000 2.07970 A72 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A73 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A74 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D2 3.08724 0.00000 0.00000 0.00000 0.00000 3.08724 D3 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D5 -2.91127 0.00000 0.00000 0.00000 0.00000 -2.91127 D6 -0.81181 0.00000 0.00000 0.00000 0.00000 -0.81180 D7 1.28036 0.00000 0.00000 0.00000 0.00000 1.28036 D8 0.00225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.11588 D64 0.07771 -0.00000 0.00000 0.00000 0.00000 0.07771 D65 0.07711 0.00000 0.00000 0.00000 0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 0.00000 0.00000 -3.01248 D67 -0.03579 -0.00000 0.00000 -0.00000 -0.00000 -0.03579 D68 3.05131 0.00000 0.00000 -0.00000 -0.00000 3.05131 D69 3.06698 0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D71 0.06637 -0.00000 0.00000 0.00000 0.00000 0.06637 D72 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D73 -3.07622 -0.00000 0.00000 0.00000 0.00000 -3.07622 D74 0.01317 -0.00000 0.00000 0.00000 0.00000 0.01318 D75 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00444 D76 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13716 D77 -3.13083 0.00000 0.00000 -0.00001 -0.00001 -3.13084 D78 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D79 -3.09442 -0.00000 0.00000 -0.00006 -0.00006 -3.09448 D80 0.04738 -0.00000 0.00000 -0.00005 -0.00005 0.04732 D81 0.05653 -0.00000 0.00000 -0.00006 -0.00006 0.05648 D82 -3.08485 -0.00000 0.00000 -0.00006 -0.00006 -3.08491 D83 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D84 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00200 D86 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D94 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D96 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.909534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960967 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934370 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414290 9.532598 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080222 6.424617 12.164956 27 6 0 0.738672 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770165 9.173893 12.576470 30 6 0 1.111156 8.694468 11.319405 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200836 5.356508 12.025049 39 1 0 0.594861 6.199625 14.246727 40 1 0 0.648877 10.238589 12.741201 41 1 0 1.257475 9.383464 10.496454 42 1 0 4.635617 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929824 8.457951 7.343725 7.253718 27 C 6.079815 12.110950 9.474138 8.687085 8.590032 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387065 8.119334 8.449462 8.401853 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960957 8.844527 7.186479 7.080592 39 H 6.762144 12.963893 10.500013 9.468112 9.353787 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460695 5.975841 6.636866 6.639391 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676108 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657750 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050343 11.949158 11.040074 5.079094 2.596655 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152619 10.589538 9.435372 4.086546 5.639627 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710126 11.288971 10.584217 4.868846 3.501103 41 H 10.255145 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630656 4.760318 5.902259 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533763 10.009444 8.122234 7.327448 8.305868 27 C 12.802697 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357412 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501815 9.841143 8.166768 7.374751 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435219 40 H 12.512517 11.523813 9.152564 8.458809 9.015591 41 H 10.079248 9.076872 6.726587 5.981323 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076877 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470779 26 C 9.045331 10.084777 10.431857 9.819778 8.784980 27 C 10.274658 11.251995 11.508853 10.852176 9.873014 28 C 10.517023 11.393830 11.480825 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114862 9.155390 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086723 10.193702 10.677940 10.154962 9.078638 39 H 11.153695 12.155200 12.472527 11.858494 10.868304 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384246 8.311548 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192571 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546150 13.799263 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384778 34 H 9.029283 10.313599 10.695871 9.865573 8.517195 35 H 11.285602 12.318058 12.237834 11.100071 9.949175 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468601 9.579065 8.554567 7.265389 43 H 7.692843 8.944024 9.302262 8.487182 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071228 10.193277 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679779 11.596382 11.124716 13.283129 40 H 2.681472 13.369757 11.384299 10.380584 11.221598 41 H 4.602936 10.954586 8.963108 7.968239 9.091472 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492024 10.401409 8.889870 43 H 3.311283 6.023461 7.659290 9.766475 9.016686 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.5860050826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-69370.chk" B after Tr= 0.000051 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1722 224. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -1754.74906356 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 -0.000000499 -0.000000110 -0.000000268 2 9 -0.000000653 0.000001303 0.000000283 3 9 0.000000452 0.000000044 0.000000214 4 8 -0.000000662 0.000000072 -0.000000245 5 1 -0.000000694 0.000000344 -0.000000153 6 7 -0.000000998 -0.000000229 -0.000000506 7 7 -0.000000339 -0.000000248 -0.000000264 8 7 -0.000000518 -0.000000302 -0.000000320 9 7 0.000000250 -0.000000144 0.000000045 10 7 0.000001433 -0.000000447 0.000000442 11 6 -0.000000667 -0.000000151 -0.000000392 12 6 -0.000000866 -0.000000280 -0.000000504 13 6 -0.000000235 -0.000000363 -0.000000246 14 6 -0.000000258 0.000000005 -0.000000093 15 6 -0.000000181 0.000000398 0.000000080 16 6 -0.000000501 0.000000697 0.000000051 17 6 -0.000000391 0.000000953 0.000000248 18 6 -0.000000007 0.000000995 0.000000418 19 6 0.000000290 0.000000636 0.000000436 20 6 0.000000131 0.000000401 0.000000213 21 6 0.000000009 -0.000000061 -0.000000009 22 6 -0.000000041 -0.000000038 -0.000000070 23 6 -0.000000279 -0.000000163 -0.000000176 24 6 0.000000104 -0.000000186 -0.000000026 25 6 0.000000408 -0.000000250 0.000000082 26 6 0.000000294 -0.000000312 -0.000000012 27 6 0.000000565 -0.000000350 0.000000091 28 6 0.000000939 -0.000000349 0.000000247 29 6 0.000001039 -0.000000286 0.000000344 30 6 0.000000781 -0.000000223 0.000000256 31 6 0.000001230 -0.000000416 0.000000326 32 1 -0.000000651 -0.000000140 -0.000000351 33 1 -0.000001055 -0.000000300 -0.000000591 34 1 -0.000000753 0.000000698 -0.000000020 35 1 0.000000028 0.000001250 0.000000549 36 1 0.000000314 -0.000000052 0.000000102 37 1 -0.000000433 -0.000000208 -0.000000271 38 1 0.000000007 -0.000000330 -0.000000147 39 1 0.000000471 -0.000000421 0.000000019 40 1 0.000001349 -0.000000275 0.000000470 41 1 0.000000870 -0.000000170 0.000000301 42 1 0.000000045 -0.000000427 -0.000000164 43 1 -0.000000328 -0.000000568 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000485 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 0.000000014 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= 4.55D-11 DEPred=-4.91D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00321 0.00480 0.00561 0.00847 Eigenvalues --- 0.01189 0.01475 0.01518 0.01618 0.01736 Eigenvalues --- 0.01760 0.01818 0.01956 0.02017 0.02019 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02129 Eigenvalues --- 0.02133 0.02145 0.02161 0.02169 0.02255 Eigenvalues --- 0.02317 0.02324 0.02406 0.02427 0.02446 Eigenvalues --- 0.02542 0.04096 0.04731 0.04852 0.05480 Eigenvalues --- 0.05755 0.06471 0.06558 0.07239 0.07590 Eigenvalues --- 0.07897 0.08216 0.09467 0.12486 0.12903 Eigenvalues --- 0.14602 0.15515 0.15791 0.15911 0.15988 Eigenvalues --- 0.15998 0.16006 0.16008 0.16028 0.16120 Eigenvalues --- 0.16266 0.17471 0.19284 0.19899 0.22000 Eigenvalues --- 0.22746 0.22937 0.22976 0.23297 0.23827 Eigenvalues --- 0.23979 0.24144 0.24358 0.24577 0.24940 Eigenvalues --- 0.25092 0.25130 0.25339 0.25751 0.26105 Eigenvalues --- 0.26797 0.28556 0.31325 0.33212 0.34113 Eigenvalues --- 0.34455 0.34712 0.35028 0.35150 0.35290 Eigenvalues --- 0.35389 0.35436 0.35497 0.35579 0.35716 Eigenvalues --- 0.35919 0.36011 0.36294 0.36833 0.39147 Eigenvalues --- 0.39527 0.39864 0.40584 0.41233 0.41920 Eigenvalues --- 0.42549 0.42713 0.44328 0.44810 0.44982 Eigenvalues --- 0.45122 0.45960 0.46148 0.46228 0.48106 Eigenvalues --- 0.48413 0.49957 0.50560 0.50661 0.51077 Eigenvalues --- 0.52486 0.53272 0.53742 0.55107 0.55454 Eigenvalues --- 0.58835 0.65776 1.25838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.77507832D-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= 6.93031836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004653 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 3.38204 0.00000 0.00000 0.00000 0.00000 3.38204 R2 3.20579 0.00000 0.00000 -0.00000 -0.00000 3.20579 R3 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R4 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R5 1.83150 -0.00000 0.00000 -0.00000 -0.00000 1.83150 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R8 2.50228 0.00000 0.00000 -0.00000 -0.00000 2.50228 R9 2.57731 0.00000 0.00000 0.00000 0.00000 2.57731 R10 2.50208 -0.00000 0.00000 -0.00000 -0.00000 2.50208 R11 2.55536 -0.00000 0.00000 0.00000 0.00000 2.55536 R12 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R13 2.54343 0.00000 0.00000 0.00000 0.00000 2.54343 R14 2.53975 0.00000 0.00000 -0.00000 -0.00000 2.53975 R15 2.19928 0.00000 0.00000 0.00000 0.00000 2.19928 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 R18 2.94683 0.00000 0.00000 0.00000 0.00000 2.94683 R19 2.05439 -0.00000 0.00000 0.00000 0.00000 2.05439 R20 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06406 R21 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R22 2.80671 -0.00000 0.00000 0.00000 0.00000 2.80671 R23 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R24 2.64314 -0.00000 0.00000 -0.00000 -0.00000 2.64314 R25 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62697 R26 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R27 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R28 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R29 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R30 2.58908 -0.00000 0.00000 -0.00000 -0.00000 2.58908 R31 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R32 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R33 2.65806 -0.00000 0.00000 -0.00000 -0.00000 2.65806 R34 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R35 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65695 -0.00000 0.00000 -0.00000 -0.00000 2.65695 R38 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R39 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R40 2.65516 -0.00000 0.00000 0.00000 0.00000 2.65516 R41 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R42 2.65652 -0.00000 0.00000 0.00000 0.00000 2.65652 R43 2.70769 -0.00000 0.00000 0.00000 0.00000 2.70769 R44 2.62280 -0.00000 0.00000 0.00000 0.00000 2.62280 R45 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R46 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 A1 1.55053 0.00000 0.00000 -0.00000 -0.00000 1.55053 A2 1.90802 -0.00000 0.00000 -0.00000 -0.00000 1.90802 A3 1.78914 0.00000 0.00000 0.00000 0.00000 1.78914 A4 1.78529 0.00000 0.00000 0.00000 0.00000 1.78529 A5 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A6 2.11259 0.00000 0.00000 0.00000 0.00000 2.11259 A7 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 A8 1.96413 0.00000 0.00000 -0.00000 -0.00000 1.96413 A9 2.01121 -0.00000 0.00000 -0.00000 -0.00000 2.01121 A10 2.15036 0.00000 0.00000 0.00000 0.00000 2.15036 A11 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A12 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A13 2.21410 0.00000 0.00000 0.00000 0.00000 2.21410 A14 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.87631 -0.00000 0.00000 -0.00000 -0.00000 1.87631 A17 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A18 1.91766 0.00000 0.00000 -0.00000 -0.00000 1.91766 A19 1.88340 -0.00000 0.00000 0.00000 0.00000 1.88340 A20 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A21 1.83111 -0.00000 0.00000 -0.00000 -0.00000 1.83111 A22 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A23 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A24 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A25 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A26 1.86402 -0.00000 0.00000 0.00000 0.00000 1.86402 A27 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A28 2.12674 -0.00000 0.00000 -0.00000 -0.00000 2.12674 A29 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A30 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A33 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A34 2.08795 -0.00000 0.00000 -0.00000 -0.00000 2.08795 A35 2.13102 -0.00000 0.00000 -0.00000 -0.00000 2.13102 A36 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A37 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A38 2.14588 0.00000 0.00000 0.00000 0.00000 2.14588 A39 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A40 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A41 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A42 2.14527 0.00000 0.00000 0.00000 0.00000 2.14527 A43 2.23783 -0.00000 0.00000 -0.00000 -0.00000 2.23783 A44 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 A45 2.00940 0.00000 0.00000 0.00000 0.00000 2.00940 A46 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96122 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12765 0.00000 0.00000 0.00000 0.00000 2.12765 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.23209 -0.00000 0.00000 -0.00000 -0.00000 2.23208 A52 1.99638 0.00000 0.00000 0.00000 0.00000 1.99638 A53 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A54 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 A55 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A56 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A57 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 A58 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A59 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10767 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A61 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A62 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A63 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A64 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A65 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A66 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A67 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A68 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A69 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A70 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A71 2.07970 -0.00000 0.00000 0.00000 0.00000 2.07970 A72 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A73 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D2 3.08724 -0.00000 0.00000 -0.00000 -0.00000 3.08724 D3 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D4 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13695 D5 -2.91127 -0.00000 0.00000 -0.00000 -0.00000 -2.91127 D6 -0.81180 -0.00000 0.00000 -0.00000 -0.00000 -0.81181 D7 1.28036 -0.00000 0.00000 -0.00000 -0.00000 1.28036 D8 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D9 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D10 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D11 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D12 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D13 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D14 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D15 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D16 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D17 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13654 D18 3.11980 0.00000 0.00000 0.00000 0.00000 3.11980 D19 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D20 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 D21 -0.32498 0.00000 0.00000 0.00000 0.00000 -0.32498 D22 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D23 -1.32130 0.00000 0.00000 -0.00000 -0.00000 -1.32130 D24 2.84588 -0.00000 0.00000 -0.00000 -0.00000 2.84588 D25 0.77109 0.00000 0.00000 -0.00000 -0.00000 0.77109 D26 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D27 -3.08555 0.00000 0.00000 0.00000 0.00000 -3.08555 D28 -0.00952 -0.00000 0.00000 -0.00000 -0.00000 -0.00952 D29 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D30 1.12876 0.00000 0.00000 -0.00000 -0.00000 1.12876 D31 -0.98187 -0.00000 0.00000 -0.00000 -0.00000 -0.98187 D32 -3.04468 0.00000 0.00000 -0.00000 -0.00000 -3.04468 D33 -3.06211 0.00000 0.00000 -0.00000 -0.00000 -3.06211 D34 1.11044 -0.00000 0.00000 -0.00000 -0.00000 1.11044 D35 -0.95237 0.00000 0.00000 -0.00000 -0.00000 -0.95237 D36 -0.97588 0.00000 0.00000 -0.00000 -0.00000 -0.97588 D37 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D38 1.13386 -0.00000 0.00000 -0.00000 -0.00000 1.13386 D39 -0.03949 -0.00000 0.00000 -0.00000 -0.00000 -0.03949 D40 -3.12932 0.00000 0.00000 -0.00000 -0.00000 -3.12932 D41 1.99796 -0.00000 0.00000 -0.00000 -0.00000 1.99796 D42 -1.09188 0.00000 0.00000 -0.00000 -0.00000 -1.09188 D43 -2.18423 -0.00000 0.00000 -0.00000 -0.00000 -2.18423 D44 1.00913 0.00000 0.00000 -0.00000 -0.00000 1.00912 D45 0.12436 0.00000 0.00000 0.00001 0.00001 0.12436 D46 -3.01622 0.00000 0.00000 0.00000 0.00000 -3.01622 D47 -1.90982 0.00000 0.00000 0.00001 0.00001 -1.90981 D48 1.23278 0.00000 0.00000 0.00000 0.00000 1.23279 D49 2.26738 0.00000 0.00000 0.00001 0.00001 2.26739 D50 -0.87320 0.00000 0.00000 0.00000 0.00000 -0.87319 D51 -3.11131 0.00000 0.00000 0.00000 0.00000 -3.11130 D52 -0.02416 0.00000 0.00000 0.00000 0.00000 -0.02416 D53 -0.01946 0.00000 0.00000 0.00000 0.00000 -0.01946 D54 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D55 0.05113 0.00000 0.00000 -0.00000 -0.00000 0.05113 D56 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D57 -3.03983 0.00000 0.00000 -0.00000 -0.00000 -3.03983 D58 0.06090 -0.00000 0.00000 -0.00000 -0.00000 0.06090 D59 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D60 -0.04869 0.00000 0.00000 0.00000 0.00000 -0.04869 D61 0.05447 0.00000 0.00000 -0.00000 -0.00000 0.05447 D62 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D63 -3.11588 -0.00000 0.00000 -0.00000 -0.00000 -3.11589 D64 0.07771 0.00000 0.00000 -0.00000 -0.00000 0.07771 D65 0.07711 -0.00000 0.00000 -0.00000 -0.00000 0.07711 D66 -3.01248 -0.00000 0.00000 -0.00000 -0.00000 -3.01248 D67 -0.03579 0.00000 0.00000 0.00000 0.00000 -0.03579 D68 3.05131 -0.00000 0.00000 0.00000 0.00000 3.05131 D69 3.06698 -0.00000 0.00000 0.00000 0.00000 3.06698 D70 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D71 0.06637 0.00000 0.00000 -0.00000 -0.00000 0.06637 D72 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12742 D73 -3.07622 0.00000 0.00000 -0.00000 -0.00000 -3.07622 D74 0.01318 0.00000 0.00000 -0.00000 -0.00000 0.01317 D75 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D76 3.13716 0.00000 0.00000 -0.00000 -0.00000 3.13716 D77 -3.13084 -0.00000 0.00000 0.00001 0.00001 -3.13083 D78 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D79 -3.09448 0.00000 0.00000 0.00007 0.00007 -3.09440 D80 0.04732 0.00000 0.00000 0.00007 0.00007 0.04739 D81 0.05648 0.00000 0.00000 0.00007 0.00007 0.05655 D82 -3.08491 0.00000 0.00000 0.00007 0.00007 -3.08484 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D85 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D88 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13692 -0.00000 0.00000 -0.00001 -0.00001 3.13691 D94 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D95 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D96 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D97 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-8.060653D-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) 1.7897 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6964 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3562 -DE/DX = 0.0 ! ! R4 R(3,20) 1.383 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9692 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4194 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3242 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.324 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3522 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4496 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3459 -DE/DX = 0.0 ! ! R14 R(9,24) 1.344 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1638 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5594 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0923 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5723 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4852 -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) 1.3901 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.399 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3861 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3701 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4066 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0807 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4758 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.406 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3888 -DE/DX = 0.0 ! ! R39 R(26,38) 1.084 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.084 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4058 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3879 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8387 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.3217 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.51 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2897 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5158 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0424 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4247 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5365 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.234 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2064 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5583 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4498 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8589 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6913 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7307 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5046 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1323 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8736 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9106 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6666 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9151 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8555 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.013 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8878 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.4417 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.8005 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1824 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8532 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9007 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9228 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3071 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6985 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2077 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6305 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0985 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.5252 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.4535 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.95 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.4589 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3856 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6585 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.9149 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2179 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6518 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1302 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3698 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6664 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9055 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8681 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2419 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.889 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3839 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.243 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3711 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6068 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.383 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0102 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7141 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7609 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5246 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8014 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2341 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9644 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9503 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9807 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.069 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7857 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9279 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2864 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7382 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.158 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1038 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9966 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9901 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3692 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8856 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.065 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7342 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8034 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.5132 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.3592 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.129 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7112 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2378 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7486 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1786 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.804 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0297 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.56 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2762 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7108 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7516 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2354 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.618 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.6202 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.4971 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7047 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.0571 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.1801 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.584 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7888 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5455 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9347 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.6732 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2571 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4474 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.446 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6238 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5666 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.9139 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8441 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9656 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2624 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2968 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.4744 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5599 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1471 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8186 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.1255 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.8167 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.4242 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.6336 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.9119 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.0303 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2646 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.3843 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1149 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7654 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9297 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4115 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.1696 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.4893 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.885 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7899 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1208 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.784 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5271 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.4525 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.4179 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.6025 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0506 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8274 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.7252 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.8826 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8025 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.1882 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2545 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7548 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2546 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7459 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3833 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1079 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2962 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7155 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.2401 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7482 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8733 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3602 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.115 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6515 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8832 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0549 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1053 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9565 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0397 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9612 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7319 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1896 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0467 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9773 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.875 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.101 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0563 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9715 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9677 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0044 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0205 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9581 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9516 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178116 5.331332 7.730136 2 9 0 -0.352828 7.444782 1.377617 3 9 0 2.907613 10.175719 4.807864 4 8 0 2.678598 5.922072 5.014925 5 1 0 1.729885 5.728159 4.974037 6 7 0 5.251786 6.053667 1.657566 7 7 0 4.960967 8.133041 2.522913 8 7 0 4.759210 7.181690 3.479119 9 7 0 1.858173 7.717754 8.755144 10 7 0 -0.058497 9.158450 15.995528 11 6 0 5.252191 7.403805 1.456850 12 6 0 4.934370 5.954327 2.939267 13 6 0 4.383984 7.547952 4.830520 14 6 0 2.867214 7.325247 5.116054 15 6 0 1.980875 8.110977 4.082106 16 6 0 1.171940 7.413917 3.174357 17 6 0 0.426764 8.133825 2.247581 18 6 0 0.414290 9.532598 2.229131 19 6 0 1.242965 10.213558 3.107060 20 6 0 2.014224 9.506323 3.991426 21 6 0 2.512157 7.838986 6.463634 22 6 0 2.175593 7.115836 7.593917 23 6 0 1.757077 5.490074 9.365803 24 6 0 1.630338 6.838445 9.745694 25 6 0 1.269884 7.315619 11.094898 26 6 0 1.080222 6.424617 12.164956 27 6 0 0.738672 6.893829 13.426692 28 6 0 0.581021 8.273691 13.639508 29 6 0 0.770165 9.173893 12.576470 30 6 0 1.111156 8.694468 11.319405 31 6 0 0.228219 8.761948 14.939580 32 1 0 5.478904 7.860740 0.503266 33 1 0 4.821127 5.044708 3.509832 34 1 0 1.144099 6.332376 3.136370 35 1 0 -0.281985 10.036584 1.560104 36 1 0 2.512611 8.915723 6.589207 37 1 0 1.614412 4.611563 9.978875 38 1 0 1.200836 5.356508 12.025049 39 1 0 0.594861 6.199625 14.246727 40 1 0 0.648877 10.238589 12.741201 41 1 0 1.257475 9.383464 10.496454 42 1 0 4.635617 8.596735 4.966885 43 1 0 4.951820 6.938783 5.537272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157293 0.000000 3 F 5.704378 5.463981 0.000000 4 O 2.823442 4.973751 4.264838 0.000000 5 H 2.820365 4.496524 4.603852 0.969190 0.000000 6 N 6.844363 5.781459 5.693052 4.232077 4.848579 7 N 6.535212 5.479216 3.689146 4.038281 4.715014 8 N 5.306318 5.533395 3.762737 2.876506 3.677546 9 N 2.616872 7.706552 4.766963 4.229280 4.274542 10 N 9.379018 14.720958 11.618798 11.770279 11.680688 11 C 7.286920 5.605728 4.940632 4.634524 5.252146 12 C 5.562147 5.710925 5.041781 3.065600 3.802652 13 C 4.264625 5.862642 3.014191 2.363437 3.221255 14 C 3.359163 4.935471 2.867370 1.419402 1.965801 15 C 4.590583 3.633765 2.376705 2.479572 2.556631 16 C 5.109273 2.356723 3.648076 2.807724 2.528228 17 C 6.401532 1.356238 4.108405 4.197714 3.862502 18 C 7.143023 2.381706 3.644191 5.091526 4.872275 19 C 6.788481 3.633683 2.380172 4.910993 4.882776 20 C 5.606725 4.084713 1.383042 3.786265 3.914192 21 C 2.829124 5.850735 2.891069 2.408531 2.699341 22 C 1.789697 6.718892 4.202480 2.886050 2.998011 23 C 1.696432 8.490212 6.637305 4.468329 4.398298 24 C 2.575641 8.621212 6.095162 4.931405 4.900138 25 C 4.010475 9.852686 7.098530 6.394726 6.340076 26 C 4.697689 10.929824 8.457951 7.343725 7.253718 27 C 6.079815 12.110950 9.474138 8.687085 8.590032 28 C 6.791824 12.325304 9.328916 9.182231 9.104394 29 C 6.343072 11.387065 8.119334 8.449462 8.401853 30 C 5.033084 10.126406 6.915311 7.063251 7.031749 31 C 8.218717 13.638159 10.574950 10.609808 10.524776 32 H 8.337911 5.911565 5.522701 5.652895 6.212153 33 H 4.987848 6.089048 5.627939 2.761432 3.488091 34 H 4.813935 2.563484 4.546995 2.460083 2.021199 35 H 8.140073 2.599184 4.554212 6.134334 5.853639 36 H 3.776435 6.126588 2.217386 3.386423 3.658141 37 H 2.427480 9.267082 7.705294 5.243160 5.129183 38 H 4.404769 10.960957 8.844527 7.186479 7.080592 39 H 6.762144 12.963893 10.500013 9.468112 9.353787 40 H 7.178477 11.744778 8.248860 9.080057 9.046623 41 H 4.991981 9.460695 5.975841 6.636866 6.639391 42 H 4.933328 6.252554 2.346162 3.314522 4.083143 43 H 3.884068 6.760034 3.897252 2.544423 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.270946 0.000000 8 N 2.198436 1.363856 0.000000 9 N 8.041231 6.974274 6.044818 0.000000 10 N 15.601792 14.413807 13.556488 7.627083 0.000000 11 C 1.364977 1.324042 2.093308 8.055000 15.577399 12 C 1.324152 2.218299 1.352236 6.811541 14.340888 13 C 3.612977 2.449549 1.449561 4.670249 12.123809 14 C 4.389104 3.429390 2.505956 3.796735 11.414174 15 C 4.561774 3.363409 2.991039 4.691157 12.132018 16 C 4.560271 3.911296 3.607674 5.631023 12.997685 17 C 5.287344 4.542554 4.603622 6.676108 13.794615 18 C 5.985901 4.766270 5.095838 6.925843 13.779594 19 C 5.956204 4.300385 4.657750 6.205511 12.996910 20 C 5.277266 3.567313 3.633363 5.090809 12.186700 21 C 5.813021 4.648916 3.793233 2.386087 9.960234 22 C 6.769891 5.874360 4.859113 1.345923 8.930313 23 C 8.482190 8.004706 6.821101 2.312073 7.791440 24 C 8.896548 8.058389 7.012675 1.343980 6.877137 25 C 10.320431 9.368628 8.378151 2.445863 5.401555 26 C 11.311268 10.533180 9.463186 3.728838 4.841880 27 C 12.632750 11.758223 10.733210 4.873961 3.516092 28 C 13.050343 11.949158 11.040074 5.079094 2.596655 29 C 12.208324 10.941672 10.131295 4.231623 3.518079 30 C 10.838347 9.618446 8.778774 2.843842 4.842468 31 C 14.456241 13.302934 12.424543 6.480304 1.163807 32 H 2.156271 2.102708 3.136044 9.012415 16.503244 33 H 2.152755 3.245206 2.138100 6.590719 14.022347 34 H 4.374658 4.264646 3.729322 5.830934 13.220850 35 H 6.818779 5.660302 6.103007 7.856580 14.463836 36 H 6.325782 4.810591 4.210312 2.560215 9.754403 37 H 9.195343 8.898967 7.664342 3.347441 7.724825 38 H 11.152619 10.589538 9.435372 4.086546 5.639627 39 H 13.423681 12.658941 11.586528 5.835937 3.498547 40 H 12.710126 11.288971 10.584217 4.868846 3.501103 41 H 10.255145 8.880133 8.145732 2.483463 5.658819 42 H 4.218821 2.508757 2.056958 4.778882 11.999217 43 H 3.990680 3.242329 2.081369 4.531241 11.807002 11 12 13 14 15 11 C 0.000000 12 C 2.097512 0.000000 13 C 3.486576 2.533654 0.000000 14 C 4.368531 3.300145 1.559397 0.000000 15 C 4.253654 3.831495 2.579158 1.572265 0.000000 16 C 4.427005 4.042468 3.616361 2.579148 1.401527 17 C 4.943979 5.054419 4.761766 3.851978 2.404427 18 C 5.341672 5.808565 5.144367 4.384468 2.812243 19 C 5.166410 5.638765 4.465621 3.875124 2.432298 20 C 4.618342 4.717093 3.186700 2.597975 1.398687 21 C 5.724077 4.673352 2.501099 1.485249 2.455181 22 C 6.871098 5.534051 3.563717 2.581085 3.655275 23 C 8.856056 7.184086 5.630656 4.760318 5.902259 24 C 9.063244 7.617462 5.678459 4.816679 5.815362 25 C 10.428735 9.044108 6.999573 6.188548 7.093472 26 C 11.533763 10.009444 8.122234 7.327448 8.305868 27 C 12.802697 11.334576 9.360039 8.589733 9.505040 28 C 13.076455 11.782455 9.622239 8.875555 9.660744 29 C 12.118899 10.980978 8.700753 7.966989 8.645798 30 C 10.774227 9.609997 7.357412 6.590907 7.312684 31 C 14.452296 13.192350 10.997148 10.272783 11.017273 32 H 1.081439 3.140865 4.474575 5.327804 5.010681 33 H 3.156880 1.079711 2.863834 3.405669 4.218594 34 H 4.565651 3.814174 3.852873 2.806077 2.181292 35 H 6.129379 6.765890 6.217732 5.469332 3.897306 36 H 6.011014 5.287423 2.909607 2.196711 2.686245 37 H 9.677550 7.898178 6.542054 5.707944 6.866737 38 H 11.501815 9.841143 8.166768 7.374751 8.443098 39 H 13.664616 12.114048 10.239159 9.476275 10.435219 40 H 12.512517 11.523813 9.152564 8.458809 9.015591 41 H 10.079248 9.076872 6.726587 5.981323 6.579239 42 H 3.758137 3.344071 1.087134 2.183160 2.840150 43 H 4.117805 2.778325 1.092256 2.161565 3.509710 16 17 18 19 20 16 C 0.000000 17 C 1.390133 0.000000 18 C 2.440552 1.398950 0.000000 19 C 2.801350 2.393779 1.386062 0.000000 20 C 2.399001 2.728512 2.380370 1.370082 0.000000 21 C 3.577179 4.712844 5.019998 4.303026 3.023204 22 C 4.541881 5.716469 6.141975 5.531507 4.326478 23 C 6.509805 7.708971 8.311267 7.857956 6.714187 24 C 6.612395 7.703785 8.076877 7.457406 6.354254 25 C 7.921757 8.924984 9.178718 8.497314 7.470779 26 C 9.045331 10.084777 10.431857 9.819778 8.784980 27 C 10.274658 11.251995 11.508853 10.852176 9.873014 28 C 10.517023 11.393830 11.480825 10.730038 9.831528 29 C 9.573853 10.386800 10.359669 9.538038 8.681081 30 C 8.245320 9.114862 9.155390 8.352701 7.427914 31 C 11.879742 12.709084 12.735150 11.964339 11.117823 32 H 5.087662 5.351759 5.605714 5.500788 5.184516 33 H 4.363744 5.517821 6.418844 6.299403 5.293075 34 H 1.082566 2.133011 3.405455 3.882552 3.400321 35 H 3.405597 2.143698 1.089219 2.179419 3.386013 36 H 3.964091 4.879738 4.877884 3.927051 2.710289 37 H 7.372275 8.578447 9.258262 8.873678 7.743906 38 H 9.086723 10.193702 10.677940 10.154962 9.078638 39 H 11.153695 12.155200 12.472527 11.858494 10.868304 40 H 9.988838 10.704926 10.538362 9.652474 8.885885 41 H 7.582845 8.384246 8.311548 7.435887 6.550050 42 H 4.075448 5.032231 5.117689 4.193227 2.941185 43 H 4.482925 5.720693 6.185536 5.512321 4.196590 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 3.809215 2.440868 0.000000 24 C 3.542683 2.237049 1.406586 0.000000 25 C 4.823460 3.621752 2.561199 1.475796 0.000000 26 C 6.046152 4.751002 3.027666 2.515296 1.405304 27 C 7.247258 6.011263 4.415710 3.787860 2.428447 28 C 7.443884 6.358651 5.234136 4.280512 2.804901 29 C 6.494865 5.571055 4.985268 3.769285 2.428571 30 C 5.125735 4.183821 3.808137 2.488159 1.405995 31 C 8.826658 7.775649 6.641502 5.713340 4.237749 32 H 6.657931 7.857741 9.900334 10.063748 11.410332 33 H 4.675926 5.288495 6.624134 7.230809 8.677649 34 H 3.900275 4.641930 6.315936 6.646480 8.020022 35 H 6.056507 7.139844 9.260533 8.993829 10.036148 36 H 1.084034 2.088688 4.473856 3.880322 4.940238 37 H 4.855835 3.503474 1.080737 2.239114 2.945526 38 H 6.229896 4.866242 2.720080 2.752466 2.169807 39 H 8.181691 6.899132 5.067309 4.662575 3.411030 40 H 6.974078 6.211037 5.930414 4.636519 3.411703 41 H 4.497030 3.796024 4.084906 2.679513 2.152736 42 H 2.706201 3.891797 6.106375 5.912724 7.107880 43 H 2.760519 3.459563 5.192571 5.362194 6.677264 26 27 28 29 30 26 C 0.000000 27 C 1.388810 0.000000 28 C 2.417142 1.405049 0.000000 29 C 2.797141 2.433631 1.405770 0.000000 30 C 2.422424 2.796731 2.416811 1.387925 0.000000 31 C 3.726602 2.457491 1.432848 2.459206 3.726903 32 H 12.546150 13.799263 14.025713 13.025316 11.694494 33 H 9.529412 10.882545 11.446185 10.754738 9.384778 34 H 9.029283 10.313599 10.695871 9.865573 8.517195 35 H 11.285602 12.318058 12.237834 11.100071 9.949175 36 H 6.272665 7.347524 7.338255 6.241000 4.938400 37 H 2.889892 4.226476 5.280086 5.317434 4.326707 38 H 1.083965 2.131092 3.391254 3.880976 3.412910 39 H 2.149410 1.084002 2.161171 3.415664 3.880724 40 H 3.881301 3.415461 2.161569 1.084170 2.149307 41 H 3.401484 3.879914 3.401172 2.146592 1.083223 42 H 8.316921 9.468601 9.579065 8.554567 7.265389 43 H 7.692843 8.944024 9.302262 8.487182 7.160040 31 32 33 34 35 31 C 0.000000 32 H 15.387951 0.000000 33 H 12.866694 4.171588 0.000000 34 H 12.085422 5.297138 3.913834 0.000000 35 H 13.449736 6.248123 7.400137 4.270771 0.000000 36 H 8.658569 6.852048 5.458622 4.524223 5.861568 37 H 6.614818 10.736788 7.233198 7.071228 10.193277 38 H 4.586665 12.542908 9.258113 8.942268 11.559280 39 H 2.679547 14.679779 11.596382 11.124716 13.283129 40 H 2.681472 13.369757 11.384299 10.380584 11.221598 41 H 4.602936 10.954586 8.963108 7.968239 9.091472 42 H 10.904454 4.601817 3.843737 4.546296 6.153222 43 H 10.678938 5.144808 2.777610 4.542114 7.266840 36 37 38 39 40 36 H 0.000000 37 H 5.551793 0.000000 38 H 6.628510 2.216487 0.000000 39 H 8.348207 4.666474 2.452326 0.000000 40 H 6.562813 6.342407 4.965103 4.310772 0.000000 41 H 4.130463 4.813141 4.307689 4.963913 2.478008 42 H 2.690881 7.080207 8.492024 10.401409 8.889870 43 H 3.311283 6.023461 7.659290 9.766475 9.016686 41 42 43 41 H 0.000000 42 H 6.527398 0.000000 43 H 6.649672 1.781609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098730 0.0578064 0.0546325 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95687 -24.70571 -24.70241 -19.19279 -14.43006 Alpha occ. eigenvalues -- -14.37278 -14.36418 -14.34917 -14.33216 -10.30186 Alpha occ. eigenvalues -- -10.28992 -10.27388 -10.27085 -10.26689 -10.26612 Alpha occ. eigenvalues -- -10.25833 -10.25409 -10.25336 -10.24831 -10.24479 Alpha occ. eigenvalues -- -10.23838 -10.23554 -10.22621 -10.22504 -10.22404 Alpha occ. eigenvalues -- -10.22114 -10.21621 -10.20410 -10.19667 -10.17295 Alpha occ. eigenvalues -- -8.01686 -5.98044 -5.97680 -5.97477 -1.21542 Alpha occ. eigenvalues -- -1.20554 -1.08405 -1.07021 -1.00099 -0.92015 Alpha occ. eigenvalues -- -0.91169 -0.88880 -0.86922 -0.85103 -0.83983 Alpha occ. eigenvalues -- -0.83727 -0.80835 -0.77672 -0.77522 -0.74917 Alpha occ. eigenvalues -- -0.73939 -0.72189 -0.67379 -0.66396 -0.63692 Alpha occ. eigenvalues -- -0.63369 -0.61813 -0.60927 -0.60524 -0.59591 Alpha occ. eigenvalues -- -0.58157 -0.57080 -0.55091 -0.54746 -0.53326 Alpha occ. eigenvalues -- -0.52463 -0.51598 -0.50556 -0.49727 -0.49366 Alpha occ. eigenvalues -- -0.48125 -0.47169 -0.46398 -0.46193 -0.45589 Alpha occ. eigenvalues -- -0.45332 -0.44732 -0.44354 -0.43664 -0.43427 Alpha occ. eigenvalues -- -0.42860 -0.42501 -0.42064 -0.41632 -0.41199 Alpha occ. eigenvalues -- -0.40952 -0.39137 -0.38683 -0.37673 -0.37498 Alpha occ. eigenvalues -- -0.37390 -0.36615 -0.36108 -0.34754 -0.34333 Alpha occ. eigenvalues -- -0.33584 -0.32591 -0.32429 -0.31644 -0.31072 Alpha occ. eigenvalues -- -0.29519 -0.28556 -0.28091 -0.27216 -0.26086 Alpha occ. eigenvalues -- -0.25615 -0.23525 -0.18905 Alpha virt. eigenvalues -- -0.15805 -0.07830 -0.03001 -0.02052 -0.00448 Alpha virt. eigenvalues -- -0.00125 0.00166 0.00996 0.02343 0.02909 Alpha virt. eigenvalues -- 0.04597 0.05626 0.07596 0.09298 0.09457 Alpha virt. eigenvalues -- 0.10031 0.11036 0.11974 0.12921 0.13164 Alpha virt. eigenvalues -- 0.13977 0.14445 0.14685 0.15654 0.16056 Alpha virt. eigenvalues -- 0.16603 0.16651 0.16814 0.17686 0.18097 Alpha virt. eigenvalues -- 0.19177 0.19563 0.19841 0.20818 0.21363 Alpha virt. eigenvalues -- 0.22467 0.23029 0.23992 0.24614 0.25617 Alpha virt. eigenvalues -- 0.26419 0.27900 0.28625 0.29244 0.29953 Alpha virt. eigenvalues -- 0.31338 0.31801 0.33357 0.33635 0.34268 Alpha virt. eigenvalues -- 0.35373 0.36269 0.37682 0.38911 0.39203 Alpha virt. eigenvalues -- 0.40181 0.41800 0.43290 0.43963 0.45991 Alpha virt. eigenvalues -- 0.46647 0.47350 0.48107 0.48318 0.48949 Alpha virt. eigenvalues -- 0.49357 0.50322 0.50975 0.52231 0.52550 Alpha virt. eigenvalues -- 0.52860 0.53095 0.53480 0.53759 0.54334 Alpha virt. eigenvalues -- 0.54817 0.55033 0.55925 0.56492 0.56696 Alpha virt. eigenvalues -- 0.57258 0.57678 0.58223 0.58498 0.58858 Alpha virt. eigenvalues -- 0.59138 0.60099 0.60432 0.60918 0.61040 Alpha virt. eigenvalues -- 0.62658 0.62832 0.63614 0.64126 0.64643 Alpha virt. eigenvalues -- 0.64890 0.65058 0.65381 0.65778 0.66522 Alpha virt. eigenvalues -- 0.68632 0.68941 0.69188 0.70116 0.70826 Alpha virt. eigenvalues -- 0.71030 0.71599 0.72617 0.73603 0.74625 Alpha virt. eigenvalues -- 0.74805 0.75888 0.76086 0.76406 0.77060 Alpha virt. eigenvalues -- 0.77735 0.77964 0.78289 0.78885 0.79203 Alpha virt. eigenvalues -- 0.80619 0.80957 0.81716 0.81996 0.82085 Alpha virt. eigenvalues -- 0.82574 0.83268 0.84393 0.84648 0.85208 Alpha virt. eigenvalues -- 0.85582 0.86404 0.86501 0.87286 0.87584 Alpha virt. eigenvalues -- 0.88549 0.88847 0.89170 0.90180 0.91143 Alpha virt. eigenvalues -- 0.91479 0.92669 0.93218 0.93660 0.94923 Alpha virt. eigenvalues -- 0.95950 0.96644 0.97598 0.98137 0.99530 Alpha virt. eigenvalues -- 1.00151 1.01390 1.02754 1.04267 1.04977 Alpha virt. eigenvalues -- 1.06661 1.08358 1.10014 1.10394 1.11513 Alpha virt. eigenvalues -- 1.12065 1.13860 1.14975 1.15157 1.17208 Alpha virt. eigenvalues -- 1.18252 1.19190 1.21136 1.21352 1.21721 Alpha virt. eigenvalues -- 1.22596 1.23697 1.24368 1.24430 1.26483 Alpha virt. eigenvalues -- 1.26865 1.28626 1.29442 1.29964 1.30656 Alpha virt. eigenvalues -- 1.31013 1.31918 1.34087 1.34528 1.34876 Alpha virt. eigenvalues -- 1.35927 1.36310 1.36791 1.37111 1.37358 Alpha virt. eigenvalues -- 1.38940 1.39341 1.40113 1.41223 1.41711 Alpha virt. eigenvalues -- 1.42916 1.43331 1.44728 1.45474 1.46268 Alpha virt. eigenvalues -- 1.46578 1.47733 1.48365 1.48842 1.50010 Alpha virt. eigenvalues -- 1.50346 1.51767 1.52028 1.53642 1.53939 Alpha virt. eigenvalues -- 1.56308 1.57601 1.60644 1.61869 1.63403 Alpha virt. eigenvalues -- 1.65047 1.65686 1.67570 1.69367 1.70792 Alpha virt. eigenvalues -- 1.71881 1.73529 1.74151 1.75635 1.75925 Alpha virt. eigenvalues -- 1.76613 1.77445 1.78381 1.78977 1.79770 Alpha virt. eigenvalues -- 1.80550 1.80988 1.82071 1.82541 1.83524 Alpha virt. eigenvalues -- 1.84321 1.85559 1.86537 1.87029 1.87637 Alpha virt. eigenvalues -- 1.88108 1.90242 1.90392 1.91065 1.91329 Alpha virt. eigenvalues -- 1.91775 1.92673 1.93349 1.93978 1.94642 Alpha virt. eigenvalues -- 1.95427 1.95584 1.95996 1.96923 1.98337 Alpha virt. eigenvalues -- 1.99090 2.00337 2.01447 2.01516 2.02284 Alpha virt. eigenvalues -- 2.03581 2.04219 2.05335 2.05357 2.05688 Alpha virt. eigenvalues -- 2.07337 2.08167 2.08718 2.09578 2.10280 Alpha virt. eigenvalues -- 2.11060 2.12041 2.13360 2.14710 2.15704 Alpha virt. eigenvalues -- 2.17897 2.18885 2.20639 2.21447 2.23218 Alpha virt. eigenvalues -- 2.23431 2.24837 2.25509 2.26676 2.26940 Alpha virt. eigenvalues -- 2.27414 2.28545 2.29293 2.29921 2.30094 Alpha virt. eigenvalues -- 2.30833 2.31482 2.33276 2.34250 2.35552 Alpha virt. eigenvalues -- 2.36558 2.37550 2.38357 2.38902 2.39285 Alpha virt. eigenvalues -- 2.40782 2.42190 2.42345 2.43303 2.43938 Alpha virt. eigenvalues -- 2.46122 2.46327 2.46932 2.48019 2.48286 Alpha virt. eigenvalues -- 2.48455 2.49892 2.50991 2.51394 2.52083 Alpha virt. eigenvalues -- 2.53619 2.54592 2.56208 2.57832 2.58511 Alpha virt. eigenvalues -- 2.58650 2.59313 2.60473 2.61497 2.62152 Alpha virt. eigenvalues -- 2.62649 2.63106 2.63247 2.64779 2.65270 Alpha virt. eigenvalues -- 2.66173 2.67092 2.68575 2.68894 2.69862 Alpha virt. eigenvalues -- 2.70878 2.73279 2.74774 2.75955 2.76570 Alpha virt. eigenvalues -- 2.79195 2.80256 2.80960 2.81998 2.82242 Alpha virt. eigenvalues -- 2.83577 2.85843 2.87450 2.89262 2.92351 Alpha virt. eigenvalues -- 2.93862 2.94879 2.96304 2.97005 3.02491 Alpha virt. eigenvalues -- 3.03953 3.05099 3.05461 3.07393 3.10876 Alpha virt. eigenvalues -- 3.13006 3.15103 3.16709 3.17894 3.19830 Alpha virt. eigenvalues -- 3.23993 3.24761 3.29035 3.31352 3.34487 Alpha virt. eigenvalues -- 3.37388 3.39793 3.40515 3.42458 3.43117 Alpha virt. eigenvalues -- 3.46872 3.49378 3.50091 3.55269 3.66078 Alpha virt. eigenvalues -- 3.76969 3.81518 3.92204 4.01247 4.02048 Alpha virt. eigenvalues -- 4.03400 4.05883 4.09519 4.10402 4.12637 Alpha virt. eigenvalues -- 4.13085 4.15054 4.16440 4.19738 4.20255 Alpha virt. eigenvalues -- 4.26456 4.29559 4.31820 4.35983 4.39560 Alpha virt. eigenvalues -- 4.40496 4.40966 4.44727 4.51223 4.60371 Alpha virt. eigenvalues -- 4.62183 4.68426 4.75641 4.88189 5.15039 Alpha virt. eigenvalues -- 5.43147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.261368 -0.000000 -0.000003 0.025114 -0.000152 0.000000 2 F -0.000000 9.110626 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.151007 0.000010 0.000001 0.000000 4 O 0.025114 0.000000 0.000010 8.203032 0.283864 -0.000041 5 H -0.000152 0.000000 0.000001 0.283864 0.393195 0.000003 6 N 0.000000 0.000000 0.000000 -0.000041 0.000003 6.756601 7 N 0.000000 0.000000 -0.000082 0.000076 0.000002 -0.065745 8 N -0.000028 -0.000000 -0.000294 -0.002493 -0.000142 -0.074366 9 N -0.076485 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.447902 12 C -0.000002 -0.000000 -0.000008 0.004196 -0.000311 0.503436 13 C -0.000100 0.000000 -0.003995 -0.062256 0.008051 0.005694 14 C -0.002869 -0.000018 -0.002103 0.192623 -0.024735 -0.000030 15 C 0.000825 0.004252 -0.059885 -0.034175 -0.005167 -0.000076 16 C -0.000059 -0.041904 0.001949 -0.003164 0.004156 -0.000168 17 C -0.000009 0.275546 0.000161 0.000841 -0.000066 -0.000008 18 C 0.000001 -0.043483 0.001701 -0.000004 -0.000028 0.000000 19 C -0.000002 0.004031 -0.038086 -0.000079 0.000009 0.000001 20 C -0.000056 0.000006 0.238181 0.002381 0.000363 0.000008 21 C -0.069415 0.000000 -0.003378 -0.051271 -0.003229 -0.000000 22 C 0.258889 0.000000 0.000817 -0.009059 0.001121 0.000000 23 C 0.303488 0.000000 0.000000 0.000553 -0.000144 0.000000 24 C -0.061869 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002935 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000150 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000131 -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 -0.042400 33 H 0.000042 -0.000000 0.000000 0.004684 -0.000170 -0.031793 34 H -0.000076 -0.001060 -0.000016 0.007955 0.001312 -0.000000 35 H -0.000000 -0.000021 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004813 -0.000000 0.020240 0.002864 -0.000032 -0.000000 37 H -0.028349 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000020 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000102 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014451 0.002970 -0.000210 -0.000183 43 H 0.001133 -0.000000 0.000150 -0.001461 -0.000277 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000028 -0.076485 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000082 -0.000294 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000076 -0.002493 0.000193 0.000000 0.000008 0.004196 5 H 0.000002 -0.000142 0.000002 0.000000 0.000000 -0.000311 6 N -0.065745 -0.074366 -0.000000 0.000000 0.447902 0.503436 7 N 6.797322 0.280339 -0.000000 0.000000 0.464211 -0.099331 8 N 0.280339 6.686451 0.000000 0.000000 -0.107980 0.381661 9 N -0.000000 0.000000 6.947079 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.726807 0.000000 0.000000 11 C 0.464211 -0.107980 0.000000 0.000000 4.684389 -0.113562 12 C -0.099331 0.381661 -0.000000 0.000000 -0.113562 4.677650 13 C -0.048316 0.247003 -0.000027 0.000000 0.008256 -0.041432 14 C 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-0.005878 -0.012179 -0.000182 -0.000176 -0.012777 -0.000000 25 C -0.005965 -0.035729 0.002971 0.003150 -0.040489 -0.000000 26 C 0.002563 0.367204 -0.029884 0.000548 0.004925 0.000000 27 C 0.000100 -0.032882 0.374402 0.004362 0.000490 -0.000000 28 C 0.000000 0.003635 -0.040484 -0.041416 0.003805 0.000000 29 C 0.000002 0.000553 0.004273 0.375178 -0.036205 0.000000 30 C -0.000215 0.004921 0.000616 -0.030088 0.372359 0.000000 31 C 0.000000 -0.000221 -0.006373 -0.006519 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000084 0.000619 37 H 0.478261 0.002317 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002317 0.577503 -0.005013 0.000015 -0.000139 0.000000 39 H -0.000002 -0.005013 0.561074 -0.000141 0.000015 0.000000 40 H 0.000000 0.000015 -0.000141 0.561820 -0.004929 0.000000 41 H -0.000009 -0.000139 0.000015 -0.004929 0.560939 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527059 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020497 43 1 S 0.001133 2 F -0.000000 3 F 0.000150 4 O -0.001461 5 H -0.000277 6 N 0.000114 7 N 0.002627 8 N -0.035747 9 N -0.000031 10 N 0.000000 11 C -0.000222 12 C -0.001075 13 C 0.377870 14 C -0.037797 15 C 0.005538 16 C -0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000030 21 C -0.002544 22 C 0.001269 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 0.001311 34 H -0.000008 35 H -0.000000 36 H 0.000075 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020497 43 H 0.546260 Mulliken charges: 1 1 S 0.380478 2 F -0.307976 3 F -0.320803 4 O -0.567379 5 H 0.342588 6 N -0.498948 7 N -0.292955 8 N -0.269317 9 N -0.489719 10 N -0.521115 11 C 0.212976 12 C 0.291057 13 C -0.025955 14 C 0.184815 15 C 0.029330 16 C -0.205161 17 C 0.345810 18 C -0.188182 19 C -0.192035 20 C 0.282014 21 C -0.061271 22 C 0.087363 23 C -0.299488 24 C 0.290174 25 C 0.096997 26 C -0.128885 27 C -0.089466 28 C 0.099947 29 C -0.083561 30 C -0.111787 31 C 0.259848 32 H 0.131723 33 H 0.155855 34 H 0.117576 35 H 0.108562 36 H 0.177919 37 H 0.195001 38 H 0.125128 39 H 0.138158 40 H 0.137651 41 H 0.135117 42 H 0.164636 43 H 0.163283 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.380478 2 F -0.307976 3 F -0.320803 4 O -0.224791 6 N -0.498948 7 N -0.292955 8 N -0.269317 9 N -0.489719 10 N -0.521115 11 C 0.344699 12 C 0.446912 13 C 0.301963 14 C 0.184815 15 C 0.029330 16 C -0.087586 17 C 0.345810 18 C -0.079620 19 C -0.192035 20 C 0.282014 21 C 0.116649 22 C 0.087363 23 C -0.104487 24 C 0.290174 25 C 0.096997 26 C -0.003757 27 C 0.048692 28 C 0.099947 29 C 0.054090 30 C 0.023330 31 C 0.259848 Electronic spatial extent (au): = 102069.8568 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2401 Y= -9.7073 Z= 7.2485 Tot= 12.1174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.0167 YY= -322.9634 ZZ= -170.3395 XY= -9.5433 XZ= 38.7718 YZ= -30.8737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7565 YY= -97.1902 ZZ= 55.4337 XY= -9.5433 XZ= 38.7718 YZ= -30.8737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.8255 YYY= -5758.5958 ZZZ= -5044.3846 XYY= -546.1384 XXY= -1403.8432 XXZ= -1151.4796 XZZ= 75.1739 YZZ= -2225.2848 YYZ= -2012.1194 XYZ= 198.1716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7921.1693 YYYY= -82371.6688 ZZZZ= -109598.4131 XXXY= -8380.9033 XXXZ= -5461.4738 YYYX= -10442.2503 YYYZ= -37893.3882 ZZZX= -888.1228 ZZZY= -50828.5641 XXYY= -12452.3096 XXZZ= -12406.2884 YYZZ= -35117.6241 XXYZ= -9004.6250 YYXZ= -958.9273 ZZXY= 80.8564 N-N= 2.787586005083D+03 E-N=-9.680928370800D+03 KE= 1.741316437926D+03 ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Mar 28 18:10:03 2023. Job cpu time: 1 days 7 hours 34 minutes 39.3 seconds. Elapsed time: 0 days 7 hours 54 minutes 16.5 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1